Entering Gaussian System, Link 0=g16 Input=Isavuconazole_GALJUC_2113413_M06L_opt_acetone.com Output=Isavuconazole_GALJUC_2113413_M06L_opt_acetone.log Initial command: /opt/g16/l1.exe "/tmp/Gau-122385.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= 122387. 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 10-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=acetone) ---------------------------------------------------------------------- 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=19,74=-53,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=19/2; 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=19,74=-53,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=19/2; 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 : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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 = 0.00994 SCF Done: E(RM06L) = -1795.28837190 A.U. after 15 cycles NFock= 15 Conv=0.45D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.58928 -24.54279 -24.53348 -18.99409 -14.28272 Alpha occ. eigenvalues -- -14.21799 -14.21090 -14.19750 -14.18756 -10.15794 Alpha occ. eigenvalues -- -10.15487 -10.15273 -10.14515 -10.13016 -10.11980 Alpha occ. eigenvalues -- -10.11736 -10.11442 -10.11366 -10.10937 -10.10717 Alpha occ. eigenvalues -- -10.10208 -10.09807 -10.09461 -10.09360 -10.09308 Alpha occ. eigenvalues -- -10.08687 -10.08617 -10.08387 -10.08365 -10.08013 Alpha occ. eigenvalues -- -10.06412 -7.94336 -5.85481 -5.85065 -5.84678 Alpha occ. eigenvalues -- -1.21267 -1.20857 -1.04669 -1.01678 -0.94920 Alpha occ. eigenvalues -- -0.87788 -0.87360 -0.84655 -0.84548 -0.81383 Alpha occ. eigenvalues -- -0.79518 -0.78161 -0.77004 -0.74680 -0.73555 Alpha occ. eigenvalues -- -0.72655 -0.70886 -0.70033 -0.64371 -0.63201 Alpha occ. eigenvalues -- -0.61368 -0.59988 -0.59588 -0.58967 -0.57400 Alpha occ. eigenvalues -- -0.56269 -0.55894 -0.53024 -0.52690 -0.50993 Alpha occ. eigenvalues -- -0.50502 -0.50232 -0.48984 -0.48008 -0.46835 Alpha occ. eigenvalues -- -0.45756 -0.44784 -0.44006 -0.43732 -0.43002 Alpha occ. eigenvalues -- -0.42742 -0.42249 -0.41683 -0.41141 -0.40725 Alpha occ. eigenvalues -- -0.40331 -0.40123 -0.39682 -0.39277 -0.39102 Alpha occ. eigenvalues -- -0.38208 -0.37847 -0.37556 -0.36880 -0.35427 Alpha occ. eigenvalues -- -0.35164 -0.34897 -0.34431 -0.33840 -0.33474 Alpha occ. eigenvalues -- -0.33030 -0.32853 -0.32618 -0.31486 -0.31202 Alpha occ. eigenvalues -- -0.30798 -0.30426 -0.28402 -0.27573 -0.26836 Alpha occ. eigenvalues -- -0.26519 -0.25739 -0.25369 -0.25264 -0.24703 Alpha occ. eigenvalues -- -0.23829 -0.22272 -0.21547 Alpha virt. eigenvalues -- -0.09057 -0.06161 -0.04844 -0.04334 -0.02903 Alpha virt. eigenvalues -- -0.02309 -0.01210 0.00090 0.00155 0.01997 Alpha virt. eigenvalues -- 0.05847 0.06750 0.07293 0.08332 0.08917 Alpha virt. eigenvalues -- 0.09920 0.10130 0.11402 0.11488 0.11706 Alpha virt. eigenvalues -- 0.12636 0.12808 0.13158 0.13979 0.14606 Alpha virt. eigenvalues -- 0.14790 0.15017 0.15453 0.15983 0.16253 Alpha virt. eigenvalues -- 0.17053 0.17214 0.17587 0.18536 0.19492 Alpha virt. eigenvalues -- 0.20268 0.20539 0.20879 0.21527 0.21875 Alpha virt. eigenvalues -- 0.22838 0.23772 0.24447 0.24736 0.25625 Alpha virt. eigenvalues -- 0.26769 0.28316 0.28619 0.28888 0.29959 Alpha virt. eigenvalues -- 0.31262 0.31428 0.32420 0.33400 0.34633 Alpha virt. eigenvalues -- 0.36210 0.36996 0.38036 0.38171 0.38986 Alpha virt. eigenvalues -- 0.40224 0.41884 0.43480 0.44908 0.46775 Alpha virt. eigenvalues -- 0.47295 0.48074 0.49036 0.49475 0.50057 Alpha virt. eigenvalues -- 0.50498 0.51509 0.51987 0.52078 0.52707 Alpha virt. eigenvalues -- 0.53541 0.53664 0.53887 0.54537 0.54941 Alpha virt. eigenvalues -- 0.55404 0.55820 0.56101 0.56730 0.57061 Alpha virt. eigenvalues -- 0.57094 0.57436 0.57754 0.58509 0.58561 Alpha virt. eigenvalues -- 0.58697 0.59383 0.59958 0.60350 0.60855 Alpha virt. eigenvalues -- 0.61870 0.62020 0.62822 0.63844 0.63977 Alpha virt. eigenvalues -- 0.64287 0.64731 0.64925 0.65400 0.67209 Alpha virt. eigenvalues -- 0.68613 0.68671 0.69543 0.70312 0.71298 Alpha virt. eigenvalues -- 0.71474 0.72072 0.72714 0.73715 0.74519 Alpha virt. eigenvalues -- 0.75319 0.75642 0.76075 0.76330 0.76981 Alpha virt. eigenvalues -- 0.77543 0.77831 0.78343 0.78717 0.79538 Alpha virt. eigenvalues -- 0.79935 0.80180 0.80262 0.80971 0.81727 Alpha virt. eigenvalues -- 0.81841 0.82718 0.83083 0.83935 0.84409 Alpha virt. eigenvalues -- 0.84658 0.85238 0.85846 0.86353 0.86621 Alpha virt. eigenvalues -- 0.87004 0.87353 0.88069 0.88329 0.89495 Alpha virt. eigenvalues -- 0.90428 0.91151 0.91938 0.92482 0.92896 Alpha virt. eigenvalues -- 0.94242 0.94418 0.95142 0.96952 0.96987 Alpha virt. eigenvalues -- 0.98695 0.99070 1.00580 1.00880 1.01358 Alpha virt. eigenvalues -- 1.03562 1.04058 1.05354 1.07280 1.08803 Alpha virt. eigenvalues -- 1.09023 1.10233 1.10493 1.10913 1.12756 Alpha virt. eigenvalues -- 1.13404 1.13911 1.15607 1.16166 1.16702 Alpha virt. eigenvalues -- 1.17506 1.18954 1.19392 1.20146 1.20295 Alpha virt. eigenvalues -- 1.21053 1.22561 1.23410 1.25692 1.25970 Alpha virt. eigenvalues -- 1.26881 1.27203 1.27847 1.28360 1.29359 Alpha virt. eigenvalues -- 1.30173 1.31563 1.32545 1.33049 1.33264 Alpha virt. eigenvalues -- 1.33583 1.33778 1.34223 1.34377 1.35367 Alpha virt. eigenvalues -- 1.36099 1.37111 1.38313 1.38875 1.39779 Alpha virt. eigenvalues -- 1.41041 1.42310 1.43020 1.44105 1.44890 Alpha virt. eigenvalues -- 1.46104 1.46397 1.47361 1.48431 1.48868 Alpha virt. eigenvalues -- 1.49957 1.51187 1.51784 1.53590 1.53983 Alpha virt. eigenvalues -- 1.54886 1.56231 1.58716 1.61121 1.61282 Alpha virt. eigenvalues -- 1.61776 1.64361 1.65686 1.67481 1.67677 Alpha virt. eigenvalues -- 1.68989 1.72576 1.72848 1.73545 1.73977 Alpha virt. eigenvalues -- 1.75320 1.75754 1.76659 1.77388 1.78289 Alpha virt. eigenvalues -- 1.78582 1.79300 1.80087 1.80858 1.81176 Alpha virt. eigenvalues -- 1.81976 1.82300 1.83127 1.84596 1.85016 Alpha virt. eigenvalues -- 1.85789 1.86368 1.86659 1.88210 1.88457 Alpha virt. eigenvalues -- 1.89293 1.90292 1.90963 1.91447 1.91827 Alpha virt. eigenvalues -- 1.92129 1.92204 1.92567 1.93088 1.93820 Alpha virt. eigenvalues -- 1.94571 1.96050 1.96288 1.96570 1.97537 Alpha virt. eigenvalues -- 1.98114 1.99667 2.01177 2.01205 2.02913 Alpha virt. eigenvalues -- 2.03670 2.04479 2.04978 2.06078 2.06572 Alpha virt. eigenvalues -- 2.07349 2.07967 2.08653 2.09036 2.10779 Alpha virt. eigenvalues -- 2.10872 2.11894 2.13053 2.14636 2.15116 Alpha virt. eigenvalues -- 2.16044 2.17354 2.20569 2.21611 2.22611 Alpha virt. eigenvalues -- 2.23056 2.24566 2.24724 2.26427 2.26732 Alpha virt. eigenvalues -- 2.27168 2.27736 2.28858 2.29948 2.30221 Alpha virt. eigenvalues -- 2.30791 2.32263 2.32962 2.33492 2.34075 Alpha virt. eigenvalues -- 2.35991 2.36123 2.36513 2.37083 2.37713 Alpha virt. eigenvalues -- 2.39678 2.40222 2.40978 2.41625 2.41767 Alpha virt. eigenvalues -- 2.42594 2.44296 2.45041 2.46559 2.47339 Alpha virt. eigenvalues -- 2.48143 2.49225 2.49922 2.50425 2.51141 Alpha virt. eigenvalues -- 2.52518 2.53372 2.53629 2.55374 2.56131 Alpha virt. eigenvalues -- 2.57618 2.58289 2.58836 2.59655 2.61100 Alpha virt. eigenvalues -- 2.61345 2.61999 2.63047 2.63973 2.64416 Alpha virt. eigenvalues -- 2.65350 2.66354 2.66930 2.67276 2.68101 Alpha virt. eigenvalues -- 2.69132 2.71125 2.71455 2.72806 2.73235 Alpha virt. eigenvalues -- 2.74868 2.76796 2.77973 2.78559 2.78877 Alpha virt. eigenvalues -- 2.80215 2.81745 2.82892 2.84715 2.85288 Alpha virt. eigenvalues -- 2.86087 2.86111 2.87685 2.90085 2.92092 Alpha virt. eigenvalues -- 2.93127 2.94472 2.96331 2.96870 2.98369 Alpha virt. eigenvalues -- 3.00055 3.01299 3.06359 3.08488 3.10302 Alpha virt. eigenvalues -- 3.10797 3.11393 3.12508 3.13358 3.17154 Alpha virt. eigenvalues -- 3.18261 3.22253 3.22575 3.24909 3.26733 Alpha virt. eigenvalues -- 3.30706 3.31076 3.31444 3.34504 3.38609 Alpha virt. eigenvalues -- 3.40928 3.42861 3.44151 3.46500 3.49488 Alpha virt. eigenvalues -- 3.49949 3.51314 3.51782 3.52376 3.54421 Alpha virt. eigenvalues -- 3.57342 3.58320 3.65913 3.81239 3.86286 Alpha virt. eigenvalues -- 3.86362 4.02584 4.12002 4.14075 4.14324 Alpha virt. eigenvalues -- 4.17502 4.18609 4.21376 4.22975 4.23196 Alpha virt. eigenvalues -- 4.26740 4.30493 4.33263 4.34998 4.39167 Alpha virt. eigenvalues -- 4.41028 4.46302 4.48626 4.51169 4.52291 Alpha virt. eigenvalues -- 4.53418 4.55717 4.61763 4.72610 4.73283 Alpha virt. eigenvalues -- 4.76857 4.84397 4.95191 5.00290 5.35374 Alpha virt. eigenvalues -- 5.78196 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.328228 -0.000066 0.000000 -0.000361 -0.000022 -0.000002 2 F -0.000066 9.154576 0.000000 0.000018 -0.000069 -0.000001 3 F 0.000000 0.000000 9.143878 0.000000 -0.000000 -0.000000 4 O -0.000361 0.000018 0.000000 8.279322 -0.002243 0.002626 5 N -0.000022 -0.000069 -0.000000 -0.002243 6.741643 0.274889 6 N -0.000002 -0.000001 -0.000000 0.002626 0.274889 6.828945 7 N -0.000000 -0.000000 0.000000 -0.000070 -0.082489 -0.068621 8 N -0.077900 -0.000000 0.000000 -0.011994 -0.000014 -0.000029 9 N -0.000000 0.000000 0.000000 0.000000 -0.000000 -0.000000 10 C -0.000000 0.000000 -0.000000 0.000345 -0.121035 0.459950 11 C -0.000000 0.000020 -0.000001 0.000869 0.374085 -0.105411 12 C 0.000764 -0.005365 0.000000 -0.055996 0.233926 -0.050333 13 C 0.001841 0.001145 -0.000034 0.217580 -0.052988 -0.001803 14 C -0.060074 -0.006941 0.000000 -0.049674 0.003732 -0.000007 15 C 0.001060 -0.000074 -0.000000 -0.004934 -0.000089 0.000000 16 C 0.291871 0.000245 -0.000000 -0.007443 0.000007 -0.000037 17 C 0.306998 -0.000000 0.000000 -0.000033 0.000000 0.000001 18 C -0.086372 0.000000 -0.000000 0.000404 0.000001 -0.000003 19 C -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 20 C 0.002398 -0.000000 -0.000000 0.000068 0.000000 -0.000004 21 C 0.000247 -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 0.000049 -0.000000 -0.000000 -0.000081 -0.000000 0.000005 26 C -0.000233 -0.055505 0.003246 -0.050313 -0.003166 0.000032 27 C 0.000003 0.003008 -0.033392 -0.007673 0.000318 0.000043 28 C 0.000000 -0.000076 0.256444 0.000549 -0.000020 0.000001 29 C 0.000000 0.002991 -0.038940 -0.000006 0.000017 0.000000 30 C -0.000001 -0.040097 0.003179 -0.000070 0.000003 0.000000 31 C -0.000013 0.251861 0.000136 0.002236 -0.000769 -0.000012 32 H 0.000000 -0.000000 0.000000 0.000002 0.005019 -0.046503 33 H -0.000000 -0.000040 -0.000001 0.000027 -0.043261 0.002946 34 H 0.000743 0.000002 0.000000 0.281748 -0.000788 0.002692 35 H -0.004965 0.014111 -0.000000 0.003382 -0.000034 -0.000002 36 H -0.028950 0.000000 0.000000 0.000000 0.000000 0.000000 37 H -0.000028 -0.000000 0.000000 0.000000 0.000000 -0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H 0.000018 -0.000000 -0.000000 0.000127 0.000000 -0.000006 41 H 0.000001 -0.000016 -0.000758 0.012135 -0.000058 0.000019 42 H -0.000000 -0.000020 -0.000905 0.000000 0.000000 0.000000 43 H 0.000000 -0.000166 -0.000019 0.000000 0.000000 0.000000 44 H 0.000134 0.012170 -0.000000 0.003203 -0.032724 0.002752 45 H -0.001814 0.000135 -0.000000 -0.002382 -0.034083 0.003827 46 H 0.000109 -0.000006 0.000000 0.011176 -0.000002 -0.000000 47 H 0.001231 -0.000002 0.000000 0.000176 0.000001 -0.000000 48 H -0.000219 0.000075 -0.000000 0.000065 -0.000000 -0.000000 7 8 9 10 11 12 1 S -0.000000 -0.077900 -0.000000 -0.000000 -0.000000 0.000764 2 F -0.000000 -0.000000 0.000000 0.000000 0.000020 -0.005365 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 4 O -0.000070 -0.011994 0.000000 0.000345 0.000869 -0.055996 5 N -0.082489 -0.000014 -0.000000 -0.121035 0.374085 0.233926 6 N -0.068621 -0.000029 -0.000000 0.459950 -0.105411 -0.050333 7 N 6.787802 0.000000 0.000000 0.447813 0.503171 0.005952 8 N 0.000000 7.000642 -0.000000 0.000000 -0.000003 -0.005056 9 N 0.000000 -0.000000 6.739476 -0.000000 -0.000000 0.000000 10 C 0.447813 0.000000 -0.000000 4.737046 -0.130260 0.008815 11 C 0.503171 -0.000003 -0.000000 -0.130260 4.730397 -0.035244 12 C 0.005952 -0.005056 0.000000 0.008815 -0.035244 5.068140 13 C 0.000043 -0.001686 -0.000000 0.000240 -0.004374 0.331276 14 C -0.000000 -0.061187 0.000000 0.000006 0.000119 -0.071296 15 C 0.000000 -0.003485 -0.000000 -0.000000 -0.000001 0.004880 16 C -0.000000 0.399831 0.000000 0.000001 -0.000010 -0.006646 17 C 0.000000 -0.110500 -0.000000 0.000000 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-0.000043 -0.000021 35 H 0.000003 0.000066 0.000301 0.004825 -0.003282 -0.003795 36 H 0.000000 0.000000 -0.000003 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000001 0.000038 0.000000 -0.000000 41 H 0.000012 -0.000022 -0.000016 0.000017 0.000002 -0.000018 42 H -0.004052 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.493859 0.000003 -0.000000 0.000000 0.000000 -0.000001 44 H 0.000003 0.527493 -0.021637 -0.000013 -0.000001 -0.000003 45 H -0.000000 -0.021637 0.532847 -0.000003 -0.000003 -0.000003 46 H 0.000000 -0.000013 -0.000003 0.551571 -0.027109 -0.027101 47 H 0.000000 -0.000001 -0.000003 -0.027109 0.549275 -0.026142 48 H -0.000001 -0.000003 -0.000003 -0.027101 -0.026142 0.556842 Mulliken charges: 1 1 S 0.325306 2 F -0.331913 3 F -0.332834 4 O -0.622785 5 N -0.259789 6 N -0.305956 7 N -0.525581 8 N -0.541271 9 N -0.530862 10 C 0.186692 11 C 0.262882 12 C -0.113599 13 C 0.311576 14 C -0.141066 15 C -0.372838 16 C 0.071164 17 C -0.414345 18 C 0.305216 19 C 0.273582 20 C 0.072142 21 C -0.163912 22 C -0.137835 23 C 0.057786 24 C -0.133826 25 C -0.149712 26 C -0.049243 27 C -0.215775 28 C 0.420856 29 C -0.216157 30 C -0.205627 31 C 0.368043 32 H 0.169185 33 H 0.184656 34 H 0.360548 35 H 0.151688 36 H 0.212773 37 H 0.159941 38 H 0.185125 39 H 0.184258 40 H 0.165371 41 H 0.186834 42 H 0.184792 43 H 0.188511 44 H 0.175548 45 H 0.167314 46 H 0.145636 47 H 0.146846 48 H 0.140654 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.325306 2 F -0.331913 3 F -0.332834 4 O -0.262237 5 N -0.259789 6 N -0.305956 7 N -0.525581 8 N -0.541271 9 N -0.530862 10 C 0.355877 11 C 0.447538 12 C 0.229263 13 C 0.311576 14 C 0.010621 15 C 0.060299 16 C 0.071164 17 C -0.201572 18 C 0.305216 19 C 0.273582 20 C 0.072142 21 C -0.003971 22 C 0.047290 23 C 0.057786 24 C 0.050433 25 C 0.015659 26 C -0.049243 27 C -0.028941 28 C 0.420856 29 C -0.031365 30 C -0.017116 31 C 0.368043 Electronic spatial extent (au): = 99961.6694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.7793 Y= 1.1991 Z= -3.3377 Tot= 11.3478 Quadrupole moment (field-independent basis, Debye-Ang): XX= -198.5290 YY= -183.7967 ZZ= -236.8519 XY= -86.8359 XZ= -83.1737 YZ= -4.9931 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.8635 YY= 22.5958 ZZ= -30.4594 XY= -86.8359 XZ= -83.1737 YZ= -4.9931 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -284.5513 YYY= -4894.5784 ZZZ= -3970.0324 XYY= -899.6863 XXY= -1655.6950 XXZ= -1197.0464 XZZ= -949.6483 YZZ= -1567.2122 YYZ= -1142.5659 XYZ= -505.0887 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4033.9312 YYYY= -90219.2277 ZZZZ= -60020.6356 XXXY= -2108.6672 XXXZ= -2693.9601 YYYX= -10580.6824 YYYZ= -26042.5803 ZZZX= -12051.0718 ZZZY= -24195.9310 XXYY= -15888.6574 XXZZ= -10773.0576 YYZZ= -21425.1082 XXYZ= -8315.3657 YYXZ= -4424.4856 ZZXY= -5026.1709 N-N= 3.125193200368D+03 E-N=-1.045264443583D+04 KE= 1.783702232808D+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 0.001006902 -0.000604426 0.000684624 2 9 0.001400609 -0.000452985 -0.000676623 3 9 0.003027596 -0.000813356 -0.001683901 4 8 0.003158846 0.000009052 0.000688905 5 7 0.000923046 0.001659031 -0.001951331 6 7 0.000734470 0.001573474 -0.001352539 7 7 0.002568047 0.000093226 0.000938349 8 7 0.001964761 -0.000043407 -0.000785962 9 7 0.001099896 -0.000587326 0.000954300 10 6 0.002813300 -0.000065120 0.001770599 11 6 -0.005210908 -0.002399323 -0.000130670 12 6 -0.002757687 -0.000746694 -0.000026498 13 6 -0.002140018 0.000590309 -0.000904072 14 6 -0.000094228 0.000492805 0.000089167 15 6 0.000096134 0.000197876 -0.000180419 16 6 -0.001651885 0.000435879 0.000475628 17 6 -0.000287673 0.000048152 -0.000071218 18 6 -0.000461182 0.000292335 -0.000047653 19 6 -0.001901092 0.001098021 -0.001819409 20 6 -0.000450912 0.000118527 -0.000337027 21 6 -0.000975098 0.000325277 0.000965191 22 6 -0.000416814 -0.000114096 0.001437085 23 6 -0.000006945 -0.000026436 0.000095216 24 6 0.001626279 -0.000401286 -0.000874584 25 6 0.000595868 -0.000112073 -0.000221048 26 6 -0.000225128 0.000212163 0.000535479 27 6 0.000577066 0.000251221 -0.000419425 28 6 -0.003688149 0.000925676 0.002138553 29 6 0.000477513 -0.000095139 -0.000342499 30 6 -0.000214977 0.000054257 -0.000003274 31 6 -0.001026184 0.000364055 0.000368775 32 1 0.000317741 0.000020944 0.000191084 33 1 -0.000116007 -0.000050423 0.000508655 34 1 -0.001366601 -0.001364487 0.000649470 35 1 0.000451675 -0.000417867 0.000122261 36 1 -0.000290015 0.000210862 -0.000034346 37 1 0.000431391 -0.000394720 0.000081752 38 1 -0.000471257 0.000215824 -0.000231432 39 1 -0.000154291 0.000079435 -0.000414657 40 1 0.000393323 -0.000216634 0.000118206 41 1 -0.000006687 -0.000213872 -0.000412635 42 1 -0.000342259 0.000109602 0.000021443 43 1 0.000294526 -0.000058244 -0.000157612 44 1 0.000651183 -0.000344747 0.000541972 45 1 -0.000379052 0.000209327 -0.000357733 46 1 -0.000003446 -0.000395755 0.000079166 47 1 0.000231855 0.000365379 0.000031626 48 1 -0.000203530 -0.000034294 -0.000050941 ------------------------------------------------------------------- Cartesian Forces: Max 0.005210908 RMS 0.001062741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004375448 RMS 0.000664608 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=-6.79005710D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05925092 RMS(Int)= 0.00070303 Iteration 2 RMS(Cart)= 0.00118535 RMS(Int)= 0.00000538 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000538 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30093 -0.00046 0.00000 -0.00152 -0.00152 3.29941 R2 3.23871 -0.00097 0.00000 -0.00297 -0.00297 3.23575 R3 2.57217 -0.00161 0.00000 -0.00304 -0.00304 2.56913 R4 2.53766 0.00355 0.00000 0.00626 0.00626 2.54392 R5 2.65595 0.00243 0.00000 0.00542 0.00542 2.66137 R6 1.83638 0.00121 0.00000 0.00228 0.00228 1.83866 R7 2.56755 0.00165 0.00000 0.00279 0.00279 2.57033 R8 2.55514 -0.00264 0.00000 -0.00503 -0.00503 2.55011 R9 2.72712 0.00218 0.00000 0.00555 0.00555 2.73267 R10 2.50522 0.00017 0.00000 0.00032 0.00033 2.50554 R11 2.56785 0.00029 0.00000 0.00086 0.00086 2.56871 R12 2.49393 0.00438 0.00000 0.00720 0.00719 2.50112 R13 2.46688 0.00062 0.00000 0.00100 0.00101 2.46788 R14 2.60490 0.00050 0.00000 0.00109 0.00109 2.60599 R15 2.20826 0.00157 0.00000 0.00128 0.00128 2.20954 R16 2.04298 0.00037 0.00000 0.00103 0.00103 2.04402 R17 2.04577 -0.00031 0.00000 -0.00088 -0.00088 2.04489 R18 2.92980 0.00002 0.00000 0.00008 0.00008 2.92988 R19 2.06591 -0.00083 0.00000 -0.00239 -0.00239 2.06352 R20 2.06507 -0.00037 0.00000 -0.00106 -0.00106 2.06401 R21 2.95450 -0.00073 0.00000 -0.00273 -0.00273 2.95177 R22 2.87276 0.00070 0.00000 0.00232 0.00232 2.87507 R23 2.88876 -0.00004 0.00000 -0.00013 -0.00013 2.88863 R24 2.83457 -0.00011 0.00000 -0.00033 -0.00033 2.83424 R25 2.06894 -0.00062 0.00000 -0.00181 -0.00181 2.06713 R26 2.06403 0.00022 0.00000 0.00065 0.00065 2.06467 R27 2.06492 -0.00039 0.00000 -0.00112 -0.00112 2.06380 R28 2.06582 0.00004 0.00000 0.00011 0.00011 2.06593 R29 2.59845 0.00016 0.00000 0.00030 0.00030 2.59875 R30 2.04178 0.00009 0.00000 0.00024 0.00024 2.04202 R31 2.76611 -0.00030 0.00000 -0.00083 -0.00083 2.76528 R32 2.69325 -0.00128 0.00000 -0.00307 -0.00307 2.69018 R33 2.65173 0.00101 0.00000 0.00223 0.00223 2.65395 R34 2.65036 0.00122 0.00000 0.00269 0.00269 2.65305 R35 2.61437 -0.00034 0.00000 -0.00069 -0.00069 2.61367 R36 2.05268 -0.00047 0.00000 -0.00133 -0.00133 2.05135 R37 2.65268 0.00102 0.00000 0.00228 0.00228 2.65497 R38 2.05037 -0.00014 0.00000 -0.00040 -0.00040 2.04997 R39 2.65009 0.00086 0.00000 0.00192 0.00192 2.65201 R40 2.61732 -0.00045 0.00000 -0.00094 -0.00094 2.61638 R41 2.05041 -0.00002 0.00000 -0.00006 -0.00006 2.05035 R42 2.04970 -0.00005 0.00000 -0.00015 -0.00015 2.04954 R43 2.63728 0.00062 0.00000 0.00136 0.00136 2.63864 R44 2.63825 0.00008 0.00000 0.00022 0.00022 2.63846 R45 2.62122 -0.00017 0.00000 -0.00036 -0.00035 2.62086 R46 2.04584 -0.00004 0.00000 -0.00011 -0.00011 2.04572 R47 2.62163 -0.00023 0.00000 -0.00052 -0.00052 2.62112 R48 2.62815 -0.00022 0.00000 -0.00050 -0.00050 2.62765 R49 2.04820 -0.00002 0.00000 -0.00005 -0.00005 2.04816 R50 2.61789 0.00021 0.00000 0.00044 0.00044 2.61833 R51 2.04891 -0.00020 0.00000 -0.00055 -0.00055 2.04835 A1 1.55816 0.00032 0.00000 0.00084 0.00084 1.55899 A2 1.86458 -0.00119 0.00000 -0.00744 -0.00744 1.85714 A3 1.91419 -0.00057 0.00000 -0.00299 -0.00300 1.91120 A4 2.09560 0.00174 0.00000 0.00747 0.00747 2.10307 A5 2.26876 -0.00117 0.00000 -0.00419 -0.00419 2.26457 A6 1.77307 0.00230 0.00000 0.00857 0.00858 1.78164 A7 1.77867 0.00093 0.00000 0.00548 0.00547 1.78414 A8 1.95703 -0.00104 0.00000 -0.00367 -0.00366 1.95337 A9 2.02585 -0.00233 0.00000 -0.00968 -0.00968 2.01617 A10 2.11298 0.00115 0.00000 0.00477 0.00477 2.11775 A11 2.14433 0.00118 0.00000 0.00491 0.00491 2.14924 A12 1.93289 -0.00033 0.00000 -0.00132 -0.00133 1.93156 A13 2.14041 -0.00011 0.00000 -0.00106 -0.00106 2.13935 A14 2.20986 0.00044 0.00000 0.00235 0.00235 2.21221 A15 1.95561 -0.00070 0.00000 -0.00278 -0.00279 1.95283 A16 1.90850 -0.00023 0.00000 -0.00433 -0.00433 1.90418 A17 1.85688 0.00066 0.00000 0.00655 0.00655 1.86343 A18 1.92833 0.00058 0.00000 0.00234 0.00233 1.93066 A19 1.91797 0.00001 0.00000 0.00117 0.00117 1.91914 A20 1.89435 -0.00032 0.00000 -0.00289 -0.00289 1.89146 A21 1.91935 -0.00003 0.00000 -0.00297 -0.00301 1.91634 A22 1.92651 -0.00045 0.00000 -0.00520 -0.00524 1.92128 A23 1.86132 0.00045 0.00000 0.00699 0.00700 1.86832 A24 1.91467 -0.00025 0.00000 -0.00436 -0.00438 1.91029 A25 1.90861 -0.00012 0.00000 0.00114 0.00115 1.90976 A26 1.93274 0.00042 0.00000 0.00471 0.00472 1.93746 A27 1.93456 0.00047 0.00000 0.00141 0.00140 1.93596 A28 1.93186 -0.00105 0.00000 -0.00774 -0.00774 1.92411 A29 1.88346 0.00027 0.00000 0.00312 0.00312 1.88658 A30 1.92304 0.00039 0.00000 0.00093 0.00093 1.92397 A31 1.90527 -0.00037 0.00000 -0.00039 -0.00040 1.90487 A32 1.88435 0.00028 0.00000 0.00284 0.00285 1.88720 A33 1.92032 0.00038 0.00000 0.00307 0.00307 1.92338 A34 1.93721 -0.00041 0.00000 -0.00364 -0.00364 1.93357 A35 1.93096 0.00010 0.00000 0.00096 0.00096 1.93192 A36 1.89614 -0.00007 0.00000 -0.00114 -0.00114 1.89500 A37 1.88885 -0.00001 0.00000 0.00208 0.00207 1.89092 A38 1.88918 0.00001 0.00000 -0.00130 -0.00130 1.88788 A39 1.98562 0.00036 0.00000 0.00159 0.00159 1.98721 A40 2.12811 0.00091 0.00000 0.00360 0.00359 2.13170 A41 2.16943 -0.00128 0.00000 -0.00514 -0.00515 2.16428 A42 1.93292 -0.00021 0.00000 -0.00117 -0.00117 1.93175 A43 2.10565 -0.00023 0.00000 -0.00151 -0.00151 2.10414 A44 2.24442 0.00045 0.00000 0.00273 0.00273 2.24716 A45 1.99102 0.00057 0.00000 0.00242 0.00242 1.99344 A46 2.08855 -0.00018 0.00000 -0.00081 -0.00081 2.08774 A47 2.20357 -0.00038 0.00000 -0.00160 -0.00160 2.20197 A48 2.11664 -0.00037 0.00000 -0.00154 -0.00154 2.11510 A49 2.09737 -0.00014 0.00000 -0.00059 -0.00059 2.09678 A50 2.06917 0.00051 0.00000 0.00213 0.00213 2.07130 A51 2.11220 -0.00031 0.00000 -0.00123 -0.00123 2.11097 A52 2.09378 0.00047 0.00000 0.00262 0.00261 2.09640 A53 2.07712 -0.00017 0.00000 -0.00135 -0.00136 2.07577 A54 2.09435 -0.00055 0.00000 -0.00231 -0.00231 2.09204 A55 2.10291 -0.00029 0.00000 -0.00235 -0.00235 2.10056 A56 2.08591 0.00084 0.00000 0.00466 0.00466 2.09057 A57 2.09742 -0.00042 0.00000 -0.00177 -0.00177 2.09565 A58 2.10126 -0.00076 0.00000 -0.00310 -0.00310 2.09816 A59 2.08450 0.00118 0.00000 0.00487 0.00487 2.08937 A60 2.09621 -0.00085 0.00000 -0.00371 -0.00371 2.09250 A61 2.08583 0.00088 0.00000 0.00469 0.00469 2.09052 A62 2.10114 -0.00003 0.00000 -0.00098 -0.00098 2.10016 A63 2.10991 0.00003 0.00000 0.00026 0.00026 2.11017 A64 2.07752 0.00046 0.00000 0.00280 0.00280 2.08032 A65 2.09573 -0.00049 0.00000 -0.00306 -0.00306 2.09267 A66 2.10249 0.00074 0.00000 0.00294 0.00293 2.10543 A67 2.13634 -0.00011 0.00000 -0.00046 -0.00046 2.13587 A68 2.04355 -0.00063 0.00000 -0.00231 -0.00231 2.04124 A69 2.09396 0.00003 0.00000 0.00022 0.00022 2.09417 A70 2.08620 0.00033 0.00000 0.00205 0.00205 2.08824 A71 2.10293 -0.00036 0.00000 -0.00218 -0.00219 2.10074 A72 2.07306 -0.00058 0.00000 -0.00229 -0.00229 2.07077 A73 2.07489 0.00012 0.00000 0.00051 0.00051 2.07540 A74 2.13524 0.00047 0.00000 0.00178 0.00178 2.13701 A75 2.06458 -0.00032 0.00000 -0.00157 -0.00157 2.06301 A76 2.09634 0.00052 0.00000 0.00304 0.00304 2.09938 A77 2.12226 -0.00020 0.00000 -0.00146 -0.00146 2.12079 A78 2.08080 0.00006 0.00000 0.00024 0.00024 2.08104 A79 2.12232 -0.00031 0.00000 -0.00187 -0.00187 2.12045 A80 2.08005 0.00025 0.00000 0.00163 0.00163 2.08169 A81 2.08290 -0.00047 0.00000 -0.00194 -0.00194 2.08096 A82 2.05196 0.00008 0.00000 0.00028 0.00028 2.05224 A83 2.14824 0.00039 0.00000 0.00165 0.00165 2.14989 A84 3.13954 0.00012 0.00000 0.00636 0.00636 3.14590 A85 3.14417 -0.00012 0.00000 -0.00660 -0.00660 3.13757 D1 -0.00096 -0.00002 0.00000 -0.00159 -0.00159 -0.00255 D2 3.13321 0.00007 0.00000 0.00518 0.00520 3.13841 D3 0.00506 0.00000 0.00000 0.00053 0.00053 0.00559 D4 -3.11719 -0.00006 0.00000 -0.00206 -0.00206 -3.11924 D5 1.12709 0.00065 0.00000 0.04739 0.04740 1.17448 D6 -0.98783 0.00126 0.00000 0.05816 0.05815 -0.92968 D7 -3.08841 0.00074 0.00000 0.05118 0.05118 -3.03723 D8 0.01234 -0.00002 0.00000 -0.00195 -0.00196 0.01039 D9 3.06072 -0.00007 0.00000 0.00058 0.00058 3.06131 D10 -0.01536 0.00010 0.00000 0.00382 0.00381 -0.01155 D11 3.13394 0.00023 0.00000 0.00820 0.00819 -3.14106 D12 -3.05162 -0.00005 0.00000 0.00013 0.00013 -3.05149 D13 0.09768 0.00007 0.00000 0.00451 0.00450 0.10219 D14 -1.59031 0.00014 0.00000 0.00765 0.00766 -1.58265 D15 2.54878 0.00004 0.00000 0.00962 0.00962 2.55840 D16 0.50613 0.00017 0.00000 0.01167 0.01167 0.51780 D17 1.43664 0.00017 0.00000 0.01106 0.01106 1.44770 D18 -0.70746 0.00008 0.00000 0.01303 0.01302 -0.69443 D19 -2.75010 0.00021 0.00000 0.01507 0.01507 -2.73503 D20 -0.00600 -0.00003 0.00000 -0.00035 -0.00034 -0.00634 D21 3.12768 0.00001 0.00000 0.00015 0.00015 3.12782 D22 -0.00273 0.00008 0.00000 0.00251 0.00250 -0.00023 D23 -3.13624 0.00005 0.00000 0.00200 0.00200 -3.13424 D24 0.01067 -0.00009 0.00000 -0.00362 -0.00363 0.00705 D25 -3.13901 -0.00023 0.00000 -0.00823 -0.00824 3.13593 D26 -0.00345 0.00003 0.00000 0.00218 0.00218 -0.00127 D27 -3.13742 -0.00007 0.00000 -0.00481 -0.00480 3.14097 D28 0.00755 -0.00002 0.00000 -0.00177 -0.00177 0.00579 D29 3.13945 -0.00003 0.00000 -0.00136 -0.00136 3.13809 D30 0.90846 0.00085 0.00000 0.07721 0.07721 0.98567 D31 3.03046 0.00011 0.00000 0.06600 0.06601 3.09647 D32 -1.12987 0.00040 0.00000 0.06979 0.06979 -1.06008 D33 3.04129 0.00048 0.00000 0.07138 0.07138 3.11267 D34 -1.11990 -0.00025 0.00000 0.06018 0.06018 -1.05971 D35 1.00296 0.00003 0.00000 0.06397 0.06397 1.06692 D36 -1.15199 0.00045 0.00000 0.07002 0.07002 -1.08197 D37 0.97001 -0.00028 0.00000 0.05882 0.05882 1.02883 D38 3.09286 0.00000 0.00000 0.06261 0.06261 -3.12771 D39 -1.00583 -0.00044 0.00000 -0.02772 -0.02771 -1.03354 D40 1.13346 -0.00035 0.00000 -0.03092 -0.03091 1.10255 D41 -3.09126 -0.00044 0.00000 -0.03000 -0.02999 -3.12125 D42 -3.12353 0.00004 0.00000 -0.01780 -0.01781 -3.14134 D43 -0.98424 0.00014 0.00000 -0.02101 -0.02101 -1.00525 D44 1.07422 0.00005 0.00000 -0.02009 -0.02010 1.05412 D45 1.05134 0.00009 0.00000 -0.01940 -0.01940 1.03193 D46 -3.09256 0.00018 0.00000 -0.02260 -0.02260 -3.11516 D47 -1.03410 0.00010 0.00000 -0.02168 -0.02169 -1.05578 D48 -0.04534 0.00006 0.00000 0.01799 0.01800 -0.02734 D49 3.14061 0.00000 0.00000 0.01356 0.01357 -3.12900 D50 2.02936 0.00021 0.00000 0.01903 0.01903 2.04840 D51 -1.06787 0.00015 0.00000 0.01460 0.01460 -1.05327 D52 -2.14191 0.00009 0.00000 0.01735 0.01734 -2.12457 D53 1.04405 0.00003 0.00000 0.01292 0.01291 1.05695 D54 1.00940 -0.00022 0.00000 0.00345 0.00346 1.01285 D55 3.10872 -0.00032 0.00000 0.00169 0.00169 3.11041 D56 -1.07684 -0.00051 0.00000 -0.00170 -0.00171 -1.07855 D57 -1.13500 0.00052 0.00000 0.01168 0.01168 -1.12332 D58 0.96432 0.00042 0.00000 0.00991 0.00992 0.97424 D59 3.06194 0.00023 0.00000 0.00652 0.00652 3.06846 D60 3.08170 0.00017 0.00000 0.00789 0.00789 3.08959 D61 -1.10216 0.00006 0.00000 0.00613 0.00613 -1.09604 D62 0.99546 -0.00013 0.00000 0.00274 0.00273 0.99819 D63 2.32850 -0.00001 0.00000 0.01216 0.01216 2.34066 D64 -0.82132 0.00009 0.00000 0.01969 0.01969 -0.80163 D65 -1.80870 0.00014 0.00000 0.00930 0.00931 -1.79940 D66 1.32466 0.00024 0.00000 0.01683 0.01683 1.34150 D67 0.27058 0.00009 0.00000 0.01108 0.01108 0.28166 D68 -2.87924 0.00019 0.00000 0.01861 0.01861 -2.86063 D69 -0.00817 0.00001 0.00000 0.00054 0.00054 -0.00763 D70 -3.13931 0.00001 0.00000 0.00009 0.00009 -3.13922 D71 3.11213 0.00007 0.00000 0.00333 0.00333 3.11546 D72 -0.01901 0.00007 0.00000 0.00288 0.00289 -0.01613 D73 2.98821 0.00009 0.00000 0.00701 0.00701 2.99522 D74 -0.15642 0.00010 0.00000 0.00748 0.00748 -0.14894 D75 -0.16436 0.00010 0.00000 0.00749 0.00749 -0.15687 D76 2.97419 0.00010 0.00000 0.00796 0.00796 2.98216 D77 3.13187 0.00003 0.00000 0.00154 0.00154 3.13342 D78 -0.02384 0.00009 0.00000 0.00440 0.00440 -0.01944 D79 -0.00673 0.00002 0.00000 0.00109 0.00108 -0.00565 D80 3.12074 0.00009 0.00000 0.00394 0.00394 3.12468 D81 -3.13348 -0.00003 0.00000 -0.00143 -0.00143 -3.13491 D82 0.00167 -0.00004 0.00000 -0.00171 -0.00171 -0.00003 D83 0.00516 -0.00002 0.00000 -0.00098 -0.00098 0.00418 D84 3.14031 -0.00003 0.00000 -0.00126 -0.00126 3.13906 D85 0.00322 -0.00000 0.00000 -0.00019 -0.00019 0.00303 D86 3.13861 0.00002 0.00000 0.00065 0.00065 3.13926 D87 -3.12439 -0.00007 0.00000 -0.00305 -0.00305 -3.12743 D88 0.01101 -0.00005 0.00000 -0.00221 -0.00221 0.00880 D89 -3.14107 -0.00002 0.00000 -0.00094 -0.00094 3.14118 D90 0.00195 -0.00002 0.00000 -0.00083 -0.00083 0.00112 D91 0.00666 -0.00004 0.00000 -0.00175 -0.00175 0.00492 D92 -3.13351 -0.00003 0.00000 -0.00163 -0.00164 -3.13514 D93 3.13953 0.00002 0.00000 0.00104 0.00104 3.14057 D94 -0.00078 0.00004 0.00000 0.00198 0.00198 0.00121 D95 -0.00349 0.00002 0.00000 0.00093 0.00093 -0.00256 D96 3.13939 0.00004 0.00000 0.00187 0.00187 3.14126 D97 -0.00011 -0.00000 0.00000 -0.00002 -0.00002 -0.00013 D98 -3.13520 0.00000 0.00000 0.00024 0.00024 -3.13496 D99 3.14018 -0.00002 0.00000 -0.00096 -0.00096 3.13922 D100 0.00510 -0.00002 0.00000 -0.00070 -0.00070 0.00439 D101 -3.09966 -0.00007 0.00000 -0.00417 -0.00417 -3.10383 D102 0.02650 0.00009 0.00000 0.00291 0.00291 0.02942 D103 -0.00013 -0.00001 0.00000 0.00007 0.00006 -0.00007 D104 3.12603 0.00015 0.00000 0.00714 0.00715 3.13318 D105 -0.02954 0.00010 0.00000 0.00481 0.00481 -0.02473 D106 3.09761 0.00009 0.00000 0.00401 0.00401 3.10162 D107 -3.12819 0.00001 0.00000 0.00040 0.00040 -3.12778 D108 -0.00103 0.00000 0.00000 -0.00040 -0.00040 -0.00143 D109 3.14122 -0.00002 0.00000 -0.00109 -0.00109 3.14013 D110 0.00148 0.00001 0.00000 0.00025 0.00025 0.00173 D111 0.01521 -0.00019 0.00000 -0.00828 -0.00827 0.00694 D112 -3.12453 -0.00015 0.00000 -0.00693 -0.00692 -3.13145 D113 -3.14138 0.00003 0.00000 0.00111 0.00111 -3.14027 D114 -0.00175 0.00005 0.00000 0.00200 0.00200 0.00025 D115 -0.00164 -0.00000 0.00000 -0.00025 -0.00024 -0.00188 D116 3.13799 0.00001 0.00000 0.00065 0.00065 3.13863 D117 0.00047 -0.00001 0.00000 -0.00008 -0.00008 0.00039 D118 3.14050 -0.00001 0.00000 -0.00042 -0.00042 3.14008 D119 -3.13913 -0.00002 0.00000 -0.00099 -0.00099 -3.14012 D120 0.00091 -0.00003 0.00000 -0.00133 -0.00133 -0.00042 D121 3.12827 -0.00001 0.00000 -0.00039 -0.00040 3.12787 D122 0.00087 0.00001 0.00000 0.00041 0.00041 0.00128 D123 -0.01181 -0.00000 0.00000 -0.00006 -0.00006 -0.01187 D124 -3.13921 0.00001 0.00000 0.00074 0.00074 -3.13846 Item Value Threshold Converged? Maximum Force 0.004375 0.000002 NO RMS Force 0.000665 0.000001 NO Maximum Displacement 0.285226 0.000006 NO RMS Displacement 0.059441 0.000004 NO Predicted change in Energy=-3.597580D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.964254 7.982305 6.698785 2 9 0 -1.996374 10.836168 2.882084 3 9 0 2.371431 9.487497 -0.044938 4 8 0 1.081336 8.367477 4.440248 5 7 0 1.122208 11.161799 5.048136 6 7 0 2.188189 10.895403 5.849859 7 7 0 2.699055 12.529202 4.357147 8 7 0 -0.483170 7.349360 6.493654 9 7 0 3.730354 4.231426 12.038295 10 6 0 3.097845 11.745249 5.393531 11 6 0 1.452386 12.128003 4.165823 12 6 0 -0.084293 10.370467 5.144328 13 6 0 -0.056911 9.155459 4.181610 14 6 0 -1.353081 8.306347 4.378666 15 6 0 -1.360700 7.096886 3.443917 16 6 0 -1.468960 7.859765 5.805755 17 6 0 -2.183424 7.298345 8.060554 18 6 0 -0.865079 7.026690 7.778863 19 6 0 2.943315 4.707359 11.316369 20 6 0 0.110317 6.437243 8.696725 21 6 0 -0.187913 6.256819 10.057194 22 6 0 0.734175 5.690343 10.918480 23 6 0 1.990717 5.290429 10.433664 24 6 0 2.302247 5.470113 9.077145 25 6 0 1.370284 6.036772 8.224347 26 6 0 0.058925 9.649109 2.747169 27 6 0 1.172499 9.323235 1.970355 28 6 0 1.285767 9.817395 0.679437 29 6 0 0.324851 10.640234 0.110714 30 6 0 -0.789723 10.972930 0.872629 31 6 0 -0.901157 10.476458 2.161380 32 1 0 4.084477 11.802846 5.833074 33 1 0 0.757614 12.503719 3.426170 34 1 0 0.951885 7.979013 5.322872 35 1 0 -2.213553 8.941845 4.149961 36 1 0 -2.730065 7.120792 8.975612 37 1 0 -1.149136 6.572516 10.450587 38 1 0 0.494424 5.557488 11.968075 39 1 0 3.272433 5.161938 8.701661 40 1 0 1.608584 6.170047 7.174706 41 1 0 1.947583 8.690857 2.384189 42 1 0 0.450228 11.008933 -0.900743 43 1 0 -1.572232 11.613121 0.481779 44 1 0 -0.946695 11.006985 4.935760 45 1 0 -0.153151 10.025379 6.178316 46 1 0 -0.478811 6.476941 3.621873 47 1 0 -2.252587 6.487707 3.605631 48 1 0 -1.351218 7.416596 2.398512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.862975 0.000000 3 F 8.730003 5.428084 0.000000 4 O 4.649318 4.242005 4.799551 0.000000 5 N 5.434427 3.810954 5.504839 2.859970 0.000000 6 N 5.979505 5.130473 6.063367 3.098796 1.360162 7 N 7.630899 5.204731 5.360752 4.465856 2.198568 8 N 2.568750 5.243190 7.448058 2.775017 4.381946 9 N 9.348649 12.659155 13.246791 9.047349 10.183065 10 C 7.253446 5.751944 5.933133 4.047765 2.088744 11 C 6.565776 3.900098 5.054447 3.788739 1.349461 12 C 4.051399 2.998446 5.808503 2.422063 1.446064 13 C 4.020585 2.876641 4.885777 1.408338 2.483262 14 C 2.843208 3.008916 5.902151 2.435964 3.837819 15 C 3.734906 3.834314 5.640562 2.927562 5.026118 16 C 1.745974 4.205353 7.185314 2.937072 4.265157 17 C 1.712283 6.274371 9.551864 4.990824 5.910004 18 C 2.546822 6.306377 8.817167 4.090549 5.339036 19 C 8.182098 11.536897 12.339209 8.009024 9.179704 20 C 3.978941 7.589382 9.530654 4.773497 6.054547 21 C 4.686607 8.701906 10.910574 6.133185 7.132034 22 C 6.061129 9.925676 11.717317 7.018194 8.034197 23 C 6.763672 10.182262 11.294310 6.798252 8.014437 24 C 6.301090 9.254807 9.967776 5.602334 7.072530 25 C 4.990057 7.931479 9.016146 4.453660 6.034547 26 C 5.247201 2.377301 3.629004 2.356782 2.951822 27 C 6.424085 3.627943 2.350708 2.649934 3.585468 28 C 7.593602 4.081911 1.346187 4.035809 4.573806 29 C 7.828505 3.620354 2.354043 4.947985 5.028513 30 C 6.900472 2.347897 3.611279 4.797619 4.596304 31 C 5.573618 1.359524 4.068872 3.683927 3.591247 32 H 8.064156 6.827852 6.545716 4.770805 3.130832 33 H 6.708614 3.265150 4.873458 4.271025 2.136459 34 H 4.150819 4.776296 5.753610 0.972978 3.199158 35 H 2.825026 2.289790 6.238349 3.357151 4.106363 36 H 2.445606 7.174496 10.629999 6.053968 6.826039 37 H 4.399793 8.728045 11.447601 6.657407 7.443587 38 H 6.753341 10.799248 12.778131 8.056593 8.926812 39 H 7.131778 9.686314 9.799248 5.765069 7.346430 40 H 4.941825 7.293490 7.981897 3.547386 5.447609 41 H 6.576012 4.517195 2.591320 2.254404 3.726045 42 H 8.864084 4.508379 2.595802 5.991808 5.988663 43 H 7.332920 2.558323 4.510896 5.765857 5.321214 44 H 4.040730 2.312701 6.174638 3.365330 2.077729 45 H 3.513878 3.862641 6.737339 2.700644 2.048243 46 H 4.232132 4.674734 5.534694 2.584169 5.152221 47 H 3.508262 4.415685 6.611123 3.917291 5.942828 48 H 4.627555 3.513337 4.910927 3.315145 5.211995 6 7 8 9 10 6 N 0.000000 7 N 2.271227 0.000000 8 N 4.486096 6.443755 0.000000 9 N 9.224077 11.354149 7.630094 0.000000 10 C 1.325876 1.359304 5.775619 10.050397 0.000000 11 C 2.212846 1.323537 5.656908 11.380724 2.088374 12 C 2.436699 3.609268 3.332698 9.988300 3.475360 13 C 3.294076 4.359852 2.964664 10.015836 4.257729 14 C 4.626901 5.852587 2.479061 10.055655 5.715483 15 C 5.728167 6.842927 3.183504 10.391969 6.729554 16 C 4.753081 6.424520 1.305947 8.890571 6.010210 17 C 6.077582 8.057027 2.312713 7.758942 7.401336 18 C 5.292489 7.395189 1.379033 6.861069 6.607524 19 C 8.291251 10.472424 6.479163 1.169239 9.199771 20 C 5.683079 7.914888 2.457174 5.397813 6.929021 21 C 6.698059 8.953654 3.738936 4.835265 7.916364 22 C 7.409299 9.678937 4.879892 3.515610 8.530760 23 C 7.243342 9.477638 5.087533 2.592810 8.263980 24 C 6.313649 8.500975 4.238460 3.513153 7.319789 25 C 5.469320 7.672843 2.855430 4.834811 6.601871 26 C 3.964051 4.225785 4.429318 11.364669 4.542254 27 C 4.307422 4.278478 5.205540 11.568601 4.614244 28 C 5.358146 4.782973 6.559379 12.891963 5.405824 29 C 6.039447 5.218931 7.226664 13.962000 6.067842 30 C 5.800584 5.170630 6.694785 13.804023 6.012338 31 C 4.829539 4.690062 5.359295 12.569994 5.296097 32 H 2.102295 2.150662 6.413526 9.795743 1.081646 33 H 3.241527 2.153268 6.125065 12.305963 3.149996 34 H 3.211152 4.968848 1.956164 8.176870 4.335282 35 H 5.106992 6.086524 3.320110 10.942755 6.133228 36 H 6.943144 8.947428 3.355726 7.711386 8.257205 37 H 7.140853 9.349903 4.087091 5.640119 8.388553 38 H 8.294260 10.554213 5.842584 3.497801 9.396319 39 H 6.494689 8.572055 4.874901 3.494091 7.369815 40 H 4.941675 7.040356 2.496006 5.649306 6.039317 41 H 4.114461 4.380659 4.959423 10.782697 4.439432 42 H 6.971658 5.917250 8.303060 14.970388 6.868036 43 H 6.593343 5.839656 7.450393 14.702377 6.778819 44 H 3.267342 3.992922 4.002513 10.873316 4.136773 45 H 2.519266 4.209616 2.714669 9.109931 3.760694 46 H 5.621354 6.875269 3.001376 9.674480 6.609563 47 H 6.647168 7.847497 3.494847 10.582826 7.711385 48 H 6.044940 6.810265 4.186671 11.353110 6.892137 11 12 13 14 15 11 C 0.000000 12 C 2.531360 0.000000 13 C 3.333804 1.550426 0.000000 14 C 4.745630 2.540995 1.562011 0.000000 15 C 5.809194 3.903453 2.545933 1.528598 0.000000 16 C 5.426002 2.942519 2.512081 1.499815 2.484348 17 C 7.191220 4.727437 4.797618 3.906640 4.693698 18 C 6.666941 4.327961 4.257348 3.665652 4.363751 19 C 10.412451 8.906812 8.927023 8.918714 9.284928 20 C 7.396956 5.303550 5.272847 4.927546 5.494635 21 C 8.477596 6.408518 6.552996 6.148485 6.768795 22 C 9.357225 7.477585 7.616971 7.346378 7.888977 23 C 9.291289 7.621649 7.630164 7.545843 7.959387 24 C 8.316901 6.721316 6.566099 6.594039 6.913525 25 C 7.319936 5.512098 5.301586 5.230388 5.606660 26 C 3.177929 2.507437 1.521424 2.541368 3.002438 27 C 3.572834 3.570760 2.535596 3.634911 3.680368 28 C 4.185877 4.703000 3.808696 4.788641 4.695456 29 C 4.464157 5.057415 4.350000 5.145668 5.148460 30 C 4.148056 4.371270 3.845721 4.440758 4.686283 31 C 3.504933 3.094589 2.557170 3.135279 3.643842 32 H 3.132628 4.461471 5.185277 6.626300 7.583145 33 H 1.082108 2.865596 3.527746 4.793769 5.807014 34 H 4.336287 2.612393 1.924623 2.512278 3.107518 35 H 4.857053 2.750178 2.167426 1.093881 2.151681 36 H 8.105500 5.677961 5.853894 4.943029 5.698718 37 H 8.782346 6.611710 6.867650 6.317910 7.029449 38 H 10.245218 8.370377 8.595254 8.280618 8.858471 39 H 8.509551 7.144998 6.889383 7.069015 7.270063 40 H 6.676452 4.963043 4.543696 4.599248 4.857414 41 H 3.903001 3.816802 2.732138 3.875587 3.822107 42 H 5.284574 6.102150 5.433495 6.199036 6.120428 43 H 4.794330 5.049507 4.693086 5.115517 5.405126 44 H 2.757729 1.091968 2.188288 2.787283 4.205457 45 H 3.323990 1.092227 2.180105 2.762904 4.184636 46 H 5.996658 4.199174 2.768712 2.164212 1.092579 47 H 6.771528 4.705839 3.502805 2.171209 1.092115 48 H 5.760291 4.227289 2.806834 2.170869 1.093241 16 17 18 19 20 16 C 0.000000 17 C 2.431002 0.000000 18 C 2.225273 1.375202 0.000000 19 C 7.731280 6.602802 5.691846 0.000000 20 C 3.588229 2.531296 1.463324 4.228583 0.000000 21 C 4.720726 3.008889 2.498410 3.713615 1.404412 22 C 5.974960 4.389281 3.768372 2.450484 2.425542 23 C 6.323637 5.204501 4.268272 1.423581 2.805003 24 C 5.534837 4.949458 3.760375 2.450896 2.425823 25 C 4.151409 3.774551 2.485004 3.715153 1.403935 26 C 3.858903 6.227863 5.748809 10.303970 6.761356 27 C 4.881530 7.242439 6.569977 10.573082 7.396027 28 C 6.140030 8.535912 7.925656 11.916554 8.779750 29 C 6.586521 8.981070 8.560031 12.946894 9.561942 30 C 5.872724 8.192145 7.954530 12.738314 9.088399 31 C 4.522273 6.822380 6.592292 11.483740 7.749133 32 H 6.810969 8.033604 7.148138 9.039619 7.265269 33 H 5.673303 7.564598 7.181707 11.305564 8.062250 34 H 2.471413 4.217627 3.200026 7.112772 3.803705 35 H 2.113521 4.242021 4.319158 9.791913 5.687395 36 H 3.490625 1.080589 2.217935 6.594774 2.934755 37 H 4.830503 2.703486 2.724899 4.580016 2.163459 38 H 6.865096 5.046798 4.642877 2.672921 3.409287 39 H 6.176191 5.894203 4.631184 2.674259 3.409605 40 H 3.768348 4.054271 2.686606 4.590680 2.152380 41 H 4.906179 7.157195 6.307379 9.830747 6.949995 42 H 7.653604 10.050345 9.639701 13.970796 10.636130 43 H 6.514835 8.742350 8.647708 13.618666 9.854239 44 H 3.306758 5.004783 4.892100 9.773927 6.012044 45 H 2.561257 3.886070 3.472855 8.016796 4.391641 46 H 2.768020 4.825174 4.210937 8.605094 5.109087 47 H 2.708720 4.528605 4.430750 9.466917 5.612941 48 H 3.437960 5.724096 5.416321 10.262123 6.539320 21 22 23 24 25 21 C 0.000000 22 C 1.383095 0.000000 23 C 2.412896 1.404947 0.000000 24 C 2.789319 2.428552 1.403382 0.000000 25 C 2.415725 2.789802 2.413098 1.384529 0.000000 26 C 8.062570 9.104840 9.045005 7.909810 6.690899 27 C 8.755032 9.667417 9.410664 8.162679 7.067699 28 C 10.138628 11.053271 10.776610 9.510709 8.439545 29 C 10.881623 11.894400 11.745587 10.537415 9.387004 30 C 10.342152 11.451947 11.464512 10.351586 9.114770 31 C 8.980977 10.112764 10.182755 9.118831 7.850467 32 H 8.176487 8.628358 8.243836 7.335111 6.806809 33 H 9.159054 10.127060 10.131983 9.153744 8.075846 34 H 5.165162 6.049482 5.867525 4.713027 3.516521 35 H 6.797646 8.066858 8.396049 7.531435 6.154995 36 H 2.894617 4.221597 5.268959 5.297095 4.307245 37 H 1.085528 2.131669 3.391565 3.874749 3.404503 38 H 2.146185 1.084796 2.159776 3.410768 3.874576 39 H 3.874304 3.411195 2.158504 1.084998 2.147401 40 H 3.397598 3.874345 3.397140 2.142510 1.084572 41 H 8.328259 9.127407 8.738353 7.436037 6.440877 42 H 11.961028 12.963874 12.788400 11.561433 10.432457 43 H 11.058702 12.219801 12.317104 11.252931 9.985061 44 H 7.026302 8.178321 8.457798 7.639610 6.394233 45 H 5.408230 6.484522 6.717433 5.931495 4.734562 46 H 6.445653 7.438450 7.342130 6.205480 4.979526 47 H 6.777821 7.939414 8.127800 7.191625 5.887366 48 H 7.832865 8.939724 8.958392 7.857527 6.576538 26 27 28 29 30 26 C 0.000000 27 C 1.396310 0.000000 28 C 2.410182 1.386901 0.000000 29 C 2.829124 2.431308 1.387036 0.000000 30 C 2.446753 2.788694 2.383326 1.390495 0.000000 31 C 1.396213 2.380434 2.722711 2.394817 1.385562 32 H 5.510578 5.435870 6.191508 6.944916 7.003756 33 H 3.016291 3.522358 3.878121 3.827807 3.355314 34 H 3.197005 3.618697 5.005259 5.885733 5.639272 35 H 2.762644 4.044934 5.005634 5.063945 4.110171 36 H 7.277661 8.315911 9.603390 10.015258 9.179445 37 H 8.382570 9.212533 10.579856 11.208565 10.546567 38 H 10.097333 10.704907 12.091583 12.901941 12.413096 39 H 8.118947 8.187587 9.485578 10.606806 10.562313 40 H 5.840239 6.100658 7.456264 8.457572 8.278630 41 H 2.148728 1.082550 2.147852 3.406173 3.871112 42 H 3.912735 3.406825 2.148221 1.083837 2.164168 43 H 3.413211 3.872078 3.381103 2.164052 1.083942 44 H 2.764964 4.014925 4.951292 5.003239 4.066304 45 H 3.458226 4.467358 5.687831 6.117379 5.427098 46 H 3.334204 3.681810 4.788559 5.505190 5.279102 47 H 4.009303 4.737675 5.671806 6.008420 5.452201 48 H 2.663490 3.191824 3.958882 4.293608 3.910385 31 32 33 34 35 31 C 0.000000 32 H 6.332234 0.000000 33 H 2.908780 4.165625 0.000000 34 H 4.434639 4.969421 4.910009 0.000000 35 H 2.834056 7.119226 4.694535 3.510379 0.000000 36 H 7.812756 8.845065 8.481517 5.256977 5.183620 37 H 9.165871 8.721725 9.389212 5.717166 6.815026 38 H 11.059619 9.462094 11.012881 7.087438 8.939235 39 H 9.404161 7.279414 9.383862 4.973637 8.068563 40 H 7.069470 6.297495 7.408851 2.670749 5.607199 41 H 3.369471 5.113278 4.127914 3.183394 4.527251 42 H 3.389154 7.693007 4.588141 6.940133 6.072742 43 H 2.136213 7.789141 3.858858 6.558513 4.582856 44 H 2.825016 5.172162 2.724655 3.594868 2.547001 45 H 4.110810 4.608262 3.813919 2.478004 3.087640 46 H 4.278732 7.353794 6.155413 2.682631 3.060059 47 H 4.452231 8.565664 6.729482 3.929574 2.514083 48 H 3.101862 7.783457 5.601971 3.764635 2.477415 36 37 38 39 40 36 H 0.000000 37 H 2.230582 0.000000 38 H 4.668628 2.456490 0.000000 39 H 6.319980 4.959712 4.306188 0.000000 40 H 4.792813 4.300977 4.959130 2.473109 0.000000 41 H 8.233611 8.896281 10.187274 7.356558 5.423878 42 H 11.080356 12.291966 13.975932 11.591304 9.485224 43 H 9.678161 11.178723 13.148261 11.517595 9.194559 44 H 5.882458 7.079464 9.012619 8.133119 5.910863 45 H 4.785600 5.582700 7.341846 6.461807 4.354318 46 H 5.843390 6.862201 8.452909 6.450218 4.132073 47 H 5.428211 6.933846 8.851093 7.632367 5.267623 48 H 6.726586 8.098717 9.921654 8.135805 5.755549 41 42 43 44 45 41 H 0.000000 42 H 4.290259 0.000000 43 H 4.954582 2.523242 0.000000 44 H 4.500201 6.001346 4.538352 0.000000 45 H 4.537558 7.172483 6.081550 1.771217 0.000000 46 H 3.510082 6.469630 6.118505 4.739886 4.385529 47 H 4.897675 6.932106 6.040795 4.888607 4.851955 48 H 3.536387 5.199536 4.618824 4.414993 4.746371 46 47 48 46 H 0.000000 47 H 1.773883 0.000000 48 H 1.772190 1.769869 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2364481 0.0723724 0.0650593 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3127.2838300815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= 0.016606 -0.008679 0.012179 Rot= 1.000000 0.000380 0.000308 -0.000104 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 3.55D-15 for 972. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2605 444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2566. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3576 1022. Error on total polarization charges = 0.00992 SCF Done: E(RM06L) = -1795.28858354 A.U. after 11 cycles NFock= 11 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 0.000877630 -0.000304048 -0.000408050 2 9 0.000249223 -0.000336710 -0.000020180 3 9 0.000906182 -0.000311279 -0.000526335 4 8 0.002313553 0.002075069 -0.002548846 5 7 0.002681108 0.000665228 0.000974757 6 7 -0.000151627 -0.001146918 0.001166258 7 7 0.000531010 0.001350392 -0.000748544 8 7 -0.000684770 -0.000799837 0.001181655 9 7 -0.000084504 -0.000199456 0.000202542 10 6 -0.002445440 -0.000205141 -0.001167200 11 6 0.000084286 -0.000269987 0.000526971 12 6 -0.000409813 -0.000227816 -0.000529243 13 6 -0.000504962 0.000171881 0.000118340 14 6 0.000597181 0.000048120 -0.000464500 15 6 -0.000154743 -0.000013311 -0.000075217 16 6 -0.002252671 0.001083713 0.000046103 17 6 0.000329732 -0.000025008 -0.000224124 18 6 0.000112421 -0.000210087 0.000779861 19 6 0.000369285 0.000306504 -0.000332789 20 6 0.000099622 -0.000056305 -0.000036107 21 6 -0.000103166 0.000075755 -0.000232749 22 6 0.000327151 -0.000160025 0.000056344 23 6 -0.000433131 -0.000047566 0.000210366 24 6 0.000324502 -0.000176736 0.000159490 25 6 -0.000384549 0.000232560 0.000089953 26 6 -0.000046080 -0.000607984 0.000206873 27 6 -0.000026256 -0.000095841 0.000220811 28 6 -0.001366171 0.000470500 0.000973266 29 6 0.000529211 -0.000132743 -0.000314293 30 6 -0.000096987 -0.000079390 0.000125339 31 6 -0.000586668 -0.000134270 0.000235686 32 1 -0.000240734 -0.000073437 -0.000087708 33 1 0.000263299 0.000206057 -0.000022106 34 1 -0.000597242 -0.001231472 0.000756326 35 1 -0.000152584 0.000122136 -0.000157987 36 1 -0.000002659 0.000074053 -0.000113220 37 1 0.000030951 -0.000060851 -0.000021865 38 1 0.000014548 0.000004527 -0.000081355 39 1 -0.000104212 0.000015931 0.000041613 40 1 0.000053095 -0.000123520 0.000074913 41 1 0.000069318 -0.000110922 0.000039885 42 1 -0.000116935 0.000035022 0.000042616 43 1 0.000030647 0.000003532 -0.000043648 44 1 0.000201211 0.000363790 -0.000031733 45 1 0.000067702 -0.000043258 -0.000167720 46 1 -0.000001552 -0.000025662 0.000018021 47 1 -0.000058606 -0.000101711 0.000006752 48 1 -0.000056804 0.000006520 0.000100777 ------------------------------------------------------------------- Cartesian Forces: Max 0.002681108 RMS 0.000644796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002266570 RMS 0.000523688 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= -2.12D-04 DEPred=-3.60D-04 R= 5.88D-01 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 5.0454D-01 7.3477D-01 Trust test= 5.88D-01 RLast= 2.45D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Eigenvalues --- 0.00199 0.00310 0.00387 0.00535 0.00782 Eigenvalues --- 0.01025 0.01222 0.01274 0.01304 0.01470 Eigenvalues --- 0.01677 0.01702 0.01755 0.01779 0.01805 Eigenvalues --- 0.01971 0.02047 0.02049 0.02124 0.02133 Eigenvalues --- 0.02154 0.02159 0.02173 0.02174 0.02192 Eigenvalues --- 0.02199 0.02209 0.02210 0.02217 0.02231 Eigenvalues --- 0.02235 0.02245 0.02256 0.02258 0.02319 Eigenvalues --- 0.02426 0.02471 0.02514 0.04198 0.04383 Eigenvalues --- 0.04717 0.05079 0.05370 0.05589 0.05633 Eigenvalues --- 0.05821 0.06526 0.07267 0.09467 0.12643 Eigenvalues --- 0.15440 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16377 Eigenvalues --- 0.17134 0.17551 0.18374 0.21957 0.22068 Eigenvalues --- 0.22377 0.22855 0.23410 0.23504 0.23665 Eigenvalues --- 0.23847 0.24409 0.24496 0.24682 0.24971 Eigenvalues --- 0.24985 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.25000 0.26320 0.27589 0.29302 0.29552 Eigenvalues --- 0.30186 0.31546 0.33185 0.33901 0.34345 Eigenvalues --- 0.34443 0.34481 0.34487 0.34553 0.35054 Eigenvalues --- 0.35283 0.35393 0.35407 0.35440 0.35495 Eigenvalues --- 0.35533 0.35674 0.35697 0.35928 0.36066 Eigenvalues --- 0.36622 0.38529 0.41425 0.41685 0.42276 Eigenvalues --- 0.42975 0.43072 0.44141 0.45140 0.45275 Eigenvalues --- 0.46433 0.46648 0.46692 0.46925 0.47167 Eigenvalues --- 0.47666 0.48018 0.48362 0.48589 0.50920 Eigenvalues --- 0.52149 0.52967 0.53539 0.55551 0.58126 Eigenvalues --- 0.61419 0.63571 1.22205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.59354750D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.14395 -0.14395 Iteration 1 RMS(Cart)= 0.09065771 RMS(Int)= 0.00162731 Iteration 2 RMS(Cart)= 0.00281471 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000742 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29941 -0.00089 -0.00022 -0.00295 -0.00317 3.29624 R2 3.23575 0.00005 -0.00043 -0.00181 -0.00224 3.23351 R3 2.56913 -0.00030 -0.00044 -0.00224 -0.00268 2.56645 R4 2.54392 0.00109 0.00090 0.00517 0.00607 2.54999 R5 2.66137 0.00059 0.00078 0.00421 0.00499 2.66637 R6 1.83866 0.00126 0.00033 0.00310 0.00343 1.84209 R7 2.57033 -0.00104 0.00040 0.00024 0.00064 2.57098 R8 2.55011 0.00030 -0.00072 -0.00260 -0.00333 2.54679 R9 2.73267 0.00085 0.00080 0.00491 0.00571 2.73837 R10 2.50554 -0.00002 0.00005 0.00015 0.00020 2.50574 R11 2.56871 0.00009 0.00012 0.00064 0.00076 2.56947 R12 2.50112 -0.00083 0.00104 0.00335 0.00438 2.50551 R13 2.46788 0.00125 0.00014 0.00208 0.00223 2.47011 R14 2.60599 0.00037 0.00016 0.00124 0.00140 2.60739 R15 2.20954 0.00015 0.00018 0.00086 0.00104 2.21058 R16 2.04402 -0.00026 0.00015 0.00009 0.00024 2.04426 R17 2.04489 -0.00008 -0.00013 -0.00070 -0.00082 2.04407 R18 2.92988 0.00042 0.00001 0.00115 0.00116 2.93104 R19 2.06352 0.00006 -0.00034 -0.00131 -0.00166 2.06186 R20 2.06401 -0.00015 -0.00015 -0.00095 -0.00111 2.06290 R21 2.95177 0.00139 -0.00039 0.00220 0.00180 2.95358 R22 2.87507 -0.00134 0.00033 -0.00184 -0.00150 2.87357 R23 2.88863 0.00008 -0.00002 0.00011 0.00009 2.88873 R24 2.83424 0.00156 -0.00005 0.00331 0.00327 2.83751 R25 2.06713 0.00022 -0.00026 -0.00061 -0.00087 2.06627 R26 2.06467 0.00002 0.00009 0.00043 0.00052 2.06519 R27 2.06380 0.00011 -0.00016 -0.00045 -0.00061 2.06318 R28 2.06593 -0.00010 0.00002 -0.00014 -0.00012 2.06580 R29 2.59875 -0.00044 0.00004 -0.00053 -0.00049 2.59826 R30 2.04202 -0.00011 0.00003 -0.00007 -0.00004 2.04198 R31 2.76528 0.00023 -0.00012 -0.00004 -0.00016 2.76512 R32 2.69018 0.00007 -0.00044 -0.00173 -0.00217 2.68801 R33 2.65395 -0.00007 0.00032 0.00122 0.00154 2.65549 R34 2.65305 -0.00015 0.00039 0.00138 0.00176 2.65482 R35 2.61367 0.00027 -0.00010 -0.00001 -0.00011 2.61356 R36 2.05135 -0.00005 -0.00019 -0.00091 -0.00110 2.05025 R37 2.65497 -0.00024 0.00033 0.00097 0.00130 2.65626 R38 2.04997 -0.00008 -0.00006 -0.00041 -0.00047 2.04950 R39 2.65201 -0.00013 0.00028 0.00094 0.00121 2.65322 R40 2.61638 0.00027 -0.00013 -0.00015 -0.00028 2.61610 R41 2.05035 -0.00011 -0.00001 -0.00027 -0.00028 2.05007 R42 2.04954 -0.00008 -0.00002 -0.00025 -0.00027 2.04927 R43 2.63864 -0.00047 0.00020 0.00003 0.00023 2.63887 R44 2.63846 -0.00028 0.00003 -0.00034 -0.00031 2.63815 R45 2.62086 -0.00028 -0.00005 -0.00067 -0.00072 2.62015 R46 2.04572 0.00013 -0.00002 0.00020 0.00018 2.04590 R47 2.62112 -0.00012 -0.00007 -0.00047 -0.00055 2.62057 R48 2.62765 0.00026 -0.00007 0.00015 0.00008 2.62773 R49 2.04816 -0.00004 -0.00001 -0.00011 -0.00012 2.04804 R50 2.61833 0.00003 0.00006 0.00033 0.00039 2.61872 R51 2.04835 -0.00001 -0.00008 -0.00034 -0.00042 2.04793 A1 1.55899 0.00066 0.00012 0.00219 0.00232 1.56131 A2 1.85714 -0.00002 -0.00107 -0.00454 -0.00561 1.85153 A3 1.91120 0.00090 -0.00043 0.00084 0.00041 1.91160 A4 2.10307 -0.00016 0.00107 0.00425 0.00531 2.10838 A5 2.26457 -0.00074 -0.00060 -0.00444 -0.00506 2.25951 A6 1.78164 -0.00171 0.00123 -0.00017 0.00107 1.78271 A7 1.78414 -0.00149 0.00079 -0.00130 -0.00051 1.78363 A8 1.95337 0.00079 -0.00053 0.00050 -0.00002 1.95335 A9 2.01617 0.00194 -0.00139 0.00040 -0.00100 2.01517 A10 2.11775 -0.00103 0.00069 -0.00051 0.00018 2.11793 A11 2.14924 -0.00091 0.00071 0.00009 0.00080 2.15004 A12 1.93156 0.00036 -0.00019 0.00026 0.00006 1.93162 A13 2.13935 0.00015 -0.00015 0.00031 0.00015 2.13950 A14 2.21221 -0.00051 0.00034 -0.00064 -0.00032 2.21189 A15 1.95283 0.00140 -0.00040 0.00319 0.00278 1.95561 A16 1.90418 -0.00069 -0.00062 -0.00410 -0.00473 1.89945 A17 1.86343 -0.00043 0.00094 0.00115 0.00210 1.86552 A18 1.93066 0.00007 0.00034 0.00404 0.00438 1.93504 A19 1.91914 -0.00064 0.00017 -0.00290 -0.00273 1.91641 A20 1.89146 0.00024 -0.00042 -0.00166 -0.00207 1.88939 A21 1.91634 -0.00036 -0.00043 -0.00028 -0.00072 1.91562 A22 1.92128 0.00179 -0.00075 0.00847 0.00771 1.92899 A23 1.86832 -0.00104 0.00101 -0.00375 -0.00274 1.86559 A24 1.91029 -0.00052 -0.00063 -0.00252 -0.00315 1.90714 A25 1.90976 0.00127 0.00017 0.00319 0.00334 1.91311 A26 1.93746 -0.00115 0.00068 -0.00507 -0.00439 1.93307 A27 1.93596 -0.00055 0.00020 0.00288 0.00304 1.93900 A28 1.92411 0.00227 -0.00111 0.01031 0.00917 1.93329 A29 1.88658 -0.00071 0.00045 -0.00531 -0.00484 1.88174 A30 1.92397 -0.00074 0.00013 0.00195 0.00203 1.92600 A31 1.90487 0.00049 -0.00006 -0.00357 -0.00363 1.90124 A32 1.88720 -0.00077 0.00041 -0.00682 -0.00639 1.88081 A33 1.92338 0.00001 0.00044 0.00190 0.00234 1.92572 A34 1.93357 0.00006 -0.00052 -0.00196 -0.00248 1.93108 A35 1.93192 -0.00006 0.00014 0.00034 0.00047 1.93239 A36 1.89500 -0.00004 -0.00016 -0.00091 -0.00107 1.89393 A37 1.89092 0.00004 0.00030 0.00151 0.00181 1.89273 A38 1.88788 -0.00001 -0.00019 -0.00088 -0.00107 1.88681 A39 1.98721 -0.00100 0.00023 -0.00172 -0.00150 1.98570 A40 2.13170 -0.00088 0.00052 -0.00054 -0.00005 2.13164 A41 2.16428 0.00188 -0.00074 0.00226 0.00149 2.16577 A42 1.93175 0.00019 -0.00017 -0.00046 -0.00063 1.93111 A43 2.10414 -0.00018 -0.00022 -0.00141 -0.00162 2.10251 A44 2.24716 -0.00002 0.00039 0.00186 0.00226 2.24941 A45 1.99344 -0.00064 0.00035 -0.00050 -0.00016 1.99328 A46 2.08774 0.00053 -0.00012 0.00109 0.00097 2.08871 A47 2.20197 0.00011 -0.00023 -0.00059 -0.00082 2.20115 A48 2.11510 -0.00006 -0.00022 -0.00110 -0.00132 2.11378 A49 2.09678 0.00027 -0.00009 0.00044 0.00035 2.09713 A50 2.07130 -0.00021 0.00031 0.00066 0.00097 2.07227 A51 2.11097 0.00010 -0.00018 -0.00044 -0.00062 2.11035 A52 2.09640 -0.00004 0.00038 0.00145 0.00183 2.09822 A53 2.07577 -0.00006 -0.00020 -0.00100 -0.00119 2.07457 A54 2.09204 0.00005 -0.00033 -0.00123 -0.00157 2.09047 A55 2.10056 -0.00003 -0.00034 -0.00150 -0.00183 2.09873 A56 2.09057 -0.00002 0.00067 0.00273 0.00340 2.09397 A57 2.09565 0.00019 -0.00025 -0.00049 -0.00074 2.09491 A58 2.09816 -0.00011 -0.00045 -0.00217 -0.00262 2.09554 A59 2.08937 -0.00008 0.00070 0.00266 0.00336 2.09273 A60 2.09250 0.00001 -0.00053 -0.00221 -0.00274 2.08976 A61 2.09052 -0.00001 0.00067 0.00277 0.00344 2.09396 A62 2.10016 0.00000 -0.00014 -0.00056 -0.00070 2.09946 A63 2.11017 0.00013 0.00004 0.00057 0.00061 2.11078 A64 2.08032 0.00005 0.00040 0.00197 0.00238 2.08270 A65 2.09267 -0.00018 -0.00044 -0.00255 -0.00299 2.08968 A66 2.10543 -0.00031 0.00042 0.00097 0.00137 2.10680 A67 2.13587 -0.00013 -0.00007 -0.00055 -0.00063 2.13524 A68 2.04124 0.00045 -0.00033 -0.00011 -0.00045 2.04078 A69 2.09417 -0.00024 0.00003 -0.00081 -0.00078 2.09340 A70 2.08824 0.00012 0.00029 0.00166 0.00194 2.09019 A71 2.10074 0.00013 -0.00032 -0.00082 -0.00115 2.09959 A72 2.07077 -0.00021 -0.00033 -0.00200 -0.00233 2.06844 A73 2.07540 -0.00001 0.00007 0.00027 0.00034 2.07574 A74 2.13701 0.00022 0.00026 0.00173 0.00199 2.13900 A75 2.06301 -0.00013 -0.00023 -0.00122 -0.00145 2.06156 A76 2.09938 0.00019 0.00044 0.00252 0.00296 2.10234 A77 2.12079 -0.00006 -0.00021 -0.00130 -0.00151 2.11928 A78 2.08104 -0.00007 0.00003 0.00007 0.00011 2.08115 A79 2.12045 -0.00002 -0.00027 -0.00134 -0.00161 2.11884 A80 2.08169 0.00009 0.00024 0.00127 0.00150 2.08319 A81 2.08096 -0.00020 -0.00028 -0.00175 -0.00203 2.07893 A82 2.05224 0.00043 0.00004 0.00144 0.00148 2.05372 A83 2.14989 -0.00023 0.00024 0.00033 0.00057 2.15046 A84 3.14590 -0.00042 0.00092 -0.01330 -0.01238 3.13352 A85 3.13757 0.00030 -0.00095 0.00833 0.00738 3.14495 D1 -0.00255 0.00011 -0.00023 0.00513 0.00490 0.00235 D2 3.13841 -0.00018 0.00075 -0.00709 -0.00633 3.13208 D3 0.00559 -0.00007 0.00008 -0.00367 -0.00359 0.00200 D4 -3.11924 -0.00004 -0.00030 -0.00337 -0.00366 -3.12291 D5 1.17448 0.00039 0.00682 0.05495 0.06178 1.23626 D6 -0.92968 0.00013 0.00837 0.05288 0.06125 -0.86844 D7 -3.03723 0.00112 0.00737 0.05643 0.06380 -2.97342 D8 0.01039 -0.00002 -0.00028 -0.00259 -0.00287 0.00751 D9 3.06131 0.00004 0.00008 0.00389 0.00401 3.06531 D10 -0.01155 -0.00006 0.00055 0.00157 0.00212 -0.00943 D11 -3.14106 0.00007 0.00118 0.00790 0.00907 -3.13199 D12 -3.05149 -0.00018 0.00002 -0.00633 -0.00629 -3.05777 D13 0.10219 -0.00005 0.00065 0.00000 0.00066 0.10285 D14 -1.58265 0.00034 0.00110 0.01465 0.01575 -1.56690 D15 2.55840 -0.00020 0.00138 0.01027 0.01165 2.57005 D16 0.51780 0.00010 0.00168 0.01370 0.01538 0.53318 D17 1.44770 0.00052 0.00159 0.02306 0.02465 1.47234 D18 -0.69443 -0.00003 0.00187 0.01867 0.02055 -0.67389 D19 -2.73503 0.00028 0.00217 0.02210 0.02428 -2.71076 D20 -0.00634 0.00008 -0.00005 0.00290 0.00286 -0.00348 D21 3.12782 0.00001 0.00002 0.00071 0.00073 3.12856 D22 -0.00023 -0.00011 0.00036 -0.00202 -0.00166 -0.00189 D23 -3.13424 -0.00004 0.00029 0.00022 0.00051 -3.13373 D24 0.00705 0.00009 -0.00052 0.00018 -0.00034 0.00671 D25 3.13593 -0.00005 -0.00119 -0.00646 -0.00764 3.12829 D26 -0.00127 -0.00011 0.00031 -0.00506 -0.00474 -0.00602 D27 3.14097 0.00019 -0.00069 0.00742 0.00674 -3.13548 D28 0.00579 0.00004 -0.00025 0.00216 0.00191 0.00769 D29 3.13809 0.00002 -0.00020 0.00104 0.00084 3.13893 D30 0.98567 -0.00094 0.01111 0.01377 0.02488 1.01055 D31 3.09647 0.00072 0.00950 0.02245 0.03195 3.12842 D32 -1.06008 -0.00022 0.01005 0.01661 0.02665 -1.03342 D33 3.11267 -0.00080 0.01027 0.01357 0.02385 3.13652 D34 -1.05971 0.00086 0.00866 0.02226 0.03093 -1.02879 D35 1.06692 -0.00008 0.00921 0.01642 0.02562 1.09255 D36 -1.08197 -0.00087 0.01008 0.01221 0.02229 -1.05968 D37 1.02883 0.00079 0.00847 0.02090 0.02937 1.05820 D38 -3.12771 -0.00015 0.00901 0.01506 0.02407 -3.10365 D39 -1.03354 0.00060 -0.00399 0.07008 0.06608 -0.96746 D40 1.10255 0.00085 -0.00445 0.08159 0.07716 1.17971 D41 -3.12125 0.00078 -0.00432 0.07606 0.07175 -3.04951 D42 -3.14134 0.00025 -0.00256 0.06670 0.06413 -3.07721 D43 -1.00525 0.00050 -0.00302 0.07822 0.07521 -0.93004 D44 1.05412 0.00043 -0.00289 0.07269 0.06980 1.12392 D45 1.03193 -0.00026 -0.00279 0.06764 0.06482 1.09676 D46 -3.11516 -0.00001 -0.00325 0.07915 0.07590 -3.03926 D47 -1.05578 -0.00008 -0.00312 0.07362 0.07049 -0.98529 D48 -0.02734 0.00023 0.00259 -0.01634 -0.01374 -0.04108 D49 -3.12900 0.00008 0.00195 -0.02592 -0.02396 3.13022 D50 2.04840 -0.00009 0.00274 -0.01708 -0.01434 2.03406 D51 -1.05327 -0.00025 0.00210 -0.02667 -0.02457 -1.07783 D52 -2.12457 -0.00064 0.00250 -0.02138 -0.01889 -2.14346 D53 1.05695 -0.00080 0.00186 -0.03096 -0.02911 1.02784 D54 1.01285 0.00096 0.00050 0.01022 0.01072 1.02357 D55 3.11041 0.00095 0.00024 0.00905 0.00929 3.11970 D56 -1.07855 0.00094 -0.00025 0.00689 0.00664 -1.07191 D57 -1.12332 -0.00103 0.00168 -0.00615 -0.00447 -1.12779 D58 0.97424 -0.00104 0.00143 -0.00732 -0.00589 0.96835 D59 3.06846 -0.00105 0.00094 -0.00948 -0.00854 3.05992 D60 3.08959 0.00006 0.00114 0.00318 0.00432 3.09391 D61 -1.09604 0.00005 0.00088 0.00202 0.00290 -1.09314 D62 0.99819 0.00004 0.00039 -0.00015 0.00025 0.99844 D63 2.34066 -0.00008 0.00175 -0.00111 0.00063 2.34129 D64 -0.80163 -0.00041 0.00283 -0.01460 -0.01178 -0.81342 D65 -1.79940 0.00026 0.00134 0.01082 0.01217 -1.78723 D66 1.34150 -0.00007 0.00242 -0.00267 -0.00024 1.34126 D67 0.28166 -0.00005 0.00160 0.00349 0.00509 0.28675 D68 -2.86063 -0.00037 0.00268 -0.01000 -0.00732 -2.86795 D69 -0.00763 0.00004 0.00008 0.00173 0.00180 -0.00582 D70 -3.13922 0.00007 0.00001 0.00293 0.00294 -3.13628 D71 3.11546 -0.00000 0.00048 0.00135 0.00183 3.11729 D72 -0.01613 0.00002 0.00042 0.00255 0.00297 -0.01316 D73 2.99522 0.00005 0.00101 0.00648 0.00749 3.00270 D74 -0.14894 0.00003 0.00108 0.00623 0.00730 -0.14164 D75 -0.15687 0.00001 0.00108 0.00521 0.00629 -0.15058 D76 2.98216 -0.00000 0.00115 0.00496 0.00611 2.98826 D77 3.13342 0.00001 0.00022 0.00139 0.00161 3.13503 D78 -0.01944 0.00002 0.00063 0.00330 0.00394 -0.01550 D79 -0.00565 0.00003 0.00016 0.00164 0.00179 -0.00386 D80 3.12468 0.00003 0.00057 0.00355 0.00412 3.12880 D81 -3.13491 -0.00001 -0.00021 -0.00122 -0.00143 -3.13633 D82 -0.00003 -0.00004 -0.00025 -0.00224 -0.00248 -0.00252 D83 0.00418 -0.00002 -0.00014 -0.00147 -0.00161 0.00258 D84 3.13906 -0.00005 -0.00018 -0.00248 -0.00266 3.13639 D85 0.00303 -0.00000 -0.00003 -0.00030 -0.00033 0.00270 D86 3.13926 -0.00001 0.00009 0.00008 0.00017 3.13944 D87 -3.12743 -0.00001 -0.00044 -0.00220 -0.00264 -3.13007 D88 0.00880 -0.00002 -0.00032 -0.00182 -0.00214 0.00666 D89 3.14118 -0.00002 -0.00014 -0.00131 -0.00144 3.13974 D90 0.00112 -0.00002 -0.00012 -0.00123 -0.00135 -0.00023 D91 0.00492 -0.00002 -0.00025 -0.00167 -0.00192 0.00299 D92 -3.13514 -0.00002 -0.00024 -0.00160 -0.00183 -3.13697 D93 3.14057 0.00002 0.00015 0.00147 0.00162 -3.14100 D94 0.00121 0.00002 0.00029 0.00205 0.00234 0.00354 D95 -0.00256 0.00002 0.00013 0.00140 0.00153 -0.00103 D96 3.14126 0.00002 0.00027 0.00198 0.00225 -3.13968 D97 -0.00013 -0.00000 -0.00000 -0.00004 -0.00004 -0.00017 D98 -3.13496 0.00002 0.00003 0.00097 0.00100 -3.13396 D99 3.13922 -0.00000 -0.00014 -0.00061 -0.00075 3.13846 D100 0.00439 0.00002 -0.00010 0.00039 0.00029 0.00468 D101 -3.10383 -0.00003 -0.00060 -0.00445 -0.00506 -3.10889 D102 0.02942 -0.00005 0.00042 -0.00128 -0.00086 0.02856 D103 -0.00007 0.00011 0.00001 0.00462 0.00463 0.00456 D104 3.13318 0.00008 0.00103 0.00779 0.00882 -3.14118 D105 -0.02473 -0.00003 0.00069 0.00329 0.00398 -0.02076 D106 3.10162 0.00006 0.00058 0.00551 0.00608 3.10770 D107 -3.12778 -0.00016 0.00006 -0.00599 -0.00592 -3.13371 D108 -0.00143 -0.00007 -0.00006 -0.00377 -0.00382 -0.00525 D109 3.14013 -0.00003 -0.00016 -0.00209 -0.00225 3.13788 D110 0.00173 -0.00007 0.00004 -0.00240 -0.00237 -0.00063 D111 0.00694 -0.00001 -0.00119 -0.00530 -0.00648 0.00046 D112 -3.13145 -0.00004 -0.00100 -0.00561 -0.00660 -3.13806 D113 -3.14027 -0.00005 0.00016 -0.00129 -0.00113 -3.14140 D114 0.00025 0.00000 0.00029 0.00117 0.00146 0.00171 D115 -0.00188 -0.00002 -0.00004 -0.00098 -0.00101 -0.00290 D116 3.13863 0.00003 0.00009 0.00148 0.00158 3.14021 D117 0.00039 0.00005 -0.00001 0.00191 0.00190 0.00229 D118 3.14008 0.00006 -0.00006 0.00200 0.00194 -3.14117 D119 -3.14012 0.00000 -0.00014 -0.00058 -0.00072 -3.14084 D120 -0.00042 0.00001 -0.00019 -0.00050 -0.00069 -0.00111 D121 3.12787 0.00008 -0.00006 0.00265 0.00259 3.13046 D122 0.00128 -0.00001 0.00006 0.00050 0.00055 0.00183 D123 -0.01187 0.00007 -0.00001 0.00257 0.00257 -0.00931 D124 -3.13846 -0.00001 0.00011 0.00042 0.00052 -3.13794 Item Value Threshold Converged? Maximum Force 0.002267 0.000002 NO RMS Force 0.000524 0.000001 NO Maximum Displacement 0.316863 0.000006 NO RMS Displacement 0.090713 0.000004 NO Predicted change in Energy=-2.996652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.942081 7.971905 6.651335 2 9 0 -2.009725 10.796544 2.967866 3 9 0 2.290544 9.641335 -0.136928 4 8 0 1.148849 8.319817 4.332022 5 7 0 1.191212 11.111033 5.034948 6 7 0 2.313582 10.827942 5.749869 7 7 0 2.687924 12.558950 4.328366 8 7 0 -0.460836 7.332598 6.496331 9 7 0 3.630351 4.267836 12.162602 10 6 0 3.172745 11.725776 5.287309 11 6 0 1.438742 12.135205 4.194650 12 6 0 0.004274 10.289353 5.160900 13 6 0 -0.001562 9.115558 4.147046 14 6 0 -1.295832 8.263597 4.351715 15 6 0 -1.300814 7.041247 3.433783 16 6 0 -1.433418 7.840308 5.785775 17 6 0 -2.187737 7.305019 8.034840 18 6 0 -0.865866 7.026132 7.779220 19 6 0 2.868841 4.740797 11.411057 20 6 0 0.090431 6.443464 8.721058 21 6 0 -0.237756 6.272805 10.076724 22 6 0 0.666473 5.714515 10.961862 23 6 0 1.933842 5.313523 10.504926 24 6 0 2.275952 5.480964 9.153554 25 6 0 1.360939 6.039775 8.277777 26 6 0 0.063962 9.664367 2.730422 27 6 0 1.157163 9.385621 1.907481 28 6 0 1.218944 9.926101 0.632136 29 6 0 0.225862 10.748105 0.121095 30 6 0 -0.870704 11.030661 0.928125 31 6 0 -0.930960 10.489061 2.202249 32 1 0 4.184656 11.783393 5.665397 33 1 0 0.686129 12.539149 3.531010 34 1 0 1.020533 7.851964 5.177523 35 1 0 -2.154205 8.894953 4.106450 36 1 0 -2.752202 7.142333 8.941779 37 1 0 -1.207764 6.587019 10.447485 38 1 0 0.402564 5.589661 12.006374 39 1 0 3.253121 5.170249 8.799296 40 1 0 1.622642 6.162524 7.232583 41 1 0 1.955196 8.750609 2.270831 42 1 0 0.309615 11.153269 -0.880601 43 1 0 -1.677425 11.666315 0.582309 44 1 0 -0.876284 10.920238 5.030199 45 1 0 -0.003740 9.897906 6.179912 46 1 0 -0.424246 6.417783 3.626779 47 1 0 -2.197040 6.439866 3.598483 48 1 0 -1.284253 7.345864 2.384036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.734535 0.000000 3 F 8.732003 5.428311 0.000000 4 O 4.715503 4.239303 4.798061 0.000000 5 N 5.436078 3.823314 5.487881 2.878678 0.000000 6 N 6.049098 5.141158 6.005243 3.107666 1.360503 7 N 7.624573 5.198552 5.348760 4.509879 2.199061 8 N 2.566966 5.181510 7.543241 2.872268 4.375097 9 N 9.342968 12.608634 13.488811 9.159388 10.177534 10 C 7.303644 5.753371 5.877544 4.075449 2.089992 11 C 6.523801 3.897298 5.070259 3.828850 1.347701 12 C 4.033976 3.020403 5.806371 2.424080 1.449084 13 C 4.028158 2.872089 4.886985 1.410981 2.488574 14 C 2.843144 2.973298 5.908314 2.445407 3.841886 15 C 3.729949 3.849921 5.692828 2.905585 5.033595 16 C 1.744298 4.124569 7.224265 3.001905 4.260289 17 C 1.711098 6.156026 9.606829 5.086598 5.907824 18 C 2.545050 6.218806 8.914461 4.197127 5.333762 19 C 8.176908 11.478674 12.558091 8.116680 9.167830 20 C 3.976935 7.513932 9.671132 4.889232 6.048581 21 C 4.683333 8.610457 11.047986 6.254162 7.132315 22 C 6.057897 9.843426 11.884472 7.139683 8.032812 23 C 6.759569 10.120401 11.493748 6.910771 8.005203 24 C 6.300298 9.213314 10.179487 5.707593 7.059550 25 C 4.989431 7.885644 9.200144 4.562078 6.021827 26 C 5.222478 2.374527 3.630412 2.355826 2.945229 27 C 6.427016 3.625506 2.351500 2.648472 3.572010 28 C 7.573888 4.078923 1.349398 4.034132 4.559560 29 C 7.770919 3.619986 2.356783 4.947766 5.020913 30 C 6.811882 2.347919 3.613592 4.797269 4.596080 31 C 5.493182 1.358105 4.070439 3.683362 3.593695 32 H 8.141860 6.827950 6.468621 4.794827 3.132130 33 H 6.615138 3.259053 4.942190 4.319548 2.134585 34 H 4.229518 4.768186 5.749623 0.974794 3.266648 35 H 2.819434 2.221103 6.190245 3.360332 4.118851 36 H 2.443435 7.042170 10.681630 6.152603 6.823812 37 H 4.397331 8.620206 11.558409 6.779020 7.450997 38 H 6.748198 10.706325 12.939874 8.179632 8.927950 39 H 7.130465 9.662211 10.038589 5.856985 7.329031 40 H 4.944532 7.270216 8.176669 3.645771 5.431710 41 H 6.616533 4.515785 2.589046 2.254835 3.714245 42 H 8.799128 4.507470 2.600590 5.992011 5.981029 43 H 7.216723 2.560822 4.512496 5.766041 5.325731 44 H 3.948198 2.356524 6.193835 3.369095 2.076286 45 H 3.544794 3.892142 6.725477 2.689522 2.051958 46 H 4.231161 4.703345 5.650386 2.567046 5.159383 47 H 3.496017 4.406065 6.658912 3.907335 5.946720 48 H 4.620623 3.574124 4.940003 3.265459 5.227979 6 7 8 9 10 6 N 0.000000 7 N 2.270944 0.000000 8 N 4.524604 6.475301 0.000000 9 N 9.267795 11.445785 7.631330 0.000000 10 C 1.325982 1.359706 5.827921 10.153813 0.000000 11 C 2.212009 1.325856 5.654305 11.409947 2.090048 12 C 2.443331 3.611947 3.277514 9.921236 3.481164 13 C 3.295633 4.373003 2.984798 10.046907 4.264934 14 C 4.643121 5.858405 2.482610 10.061975 5.729764 15 C 5.724262 6.866976 3.188989 10.401946 6.737441 16 C 4.792417 6.432346 1.307125 8.892032 6.046657 17 C 6.155806 8.069312 2.312997 7.753260 7.471732 18 C 5.355457 7.426297 1.379774 6.858440 6.678821 19 C 8.331308 10.550865 6.477555 1.169790 9.294223 20 C 5.744042 7.965041 2.458427 5.395240 7.013852 21 C 6.780876 9.006600 3.740608 4.830427 8.019034 22 C 7.484984 9.743502 4.881597 3.509875 8.638126 23 C 7.291337 9.550641 5.087237 2.592199 8.359150 24 C 6.338507 8.576132 4.240211 3.515743 7.399309 25 C 5.497672 7.736819 2.857237 4.835480 6.675039 26 C 3.941036 4.221044 4.460340 11.437119 4.522346 27 C 4.263982 4.274802 5.281133 11.725011 4.578443 28 C 5.310626 4.769897 6.628477 13.068378 5.359740 29 C 6.004002 5.200196 7.265045 14.091924 6.027415 30 C 5.781867 5.153750 6.696909 13.863938 5.986247 31 C 4.819492 4.679865 5.350085 12.598326 5.280857 32 H 2.102603 2.151592 6.486958 9.950101 1.081774 33 H 3.240396 2.154844 6.100560 12.312085 3.151099 34 H 3.294845 5.065271 2.050232 8.273358 4.432887 35 H 5.137937 6.076210 3.319636 10.944079 6.146900 36 H 7.030944 8.956466 3.356601 7.705415 8.334752 37 H 7.242438 9.395955 4.089671 5.632725 8.498418 38 H 8.380659 10.618176 5.843275 3.491452 9.511658 39 H 6.495478 8.654569 4.875743 3.502639 7.437436 40 H 4.943882 7.105178 2.500404 5.650295 6.093987 41 H 4.067857 4.390194 5.069794 10.988563 4.408309 42 H 6.934324 5.896238 8.343275 15.118254 6.824103 43 H 6.582909 5.821170 7.432150 14.731367 6.757567 44 H 3.271343 3.985163 3.897858 10.744085 4.136379 45 H 2.533750 4.213601 2.624855 8.983144 3.771990 46 H 5.608272 6.920387 3.012067 9.691352 6.623480 47 H 6.650518 7.863764 3.494123 10.583966 7.721889 48 H 6.033086 6.836291 4.193943 11.368726 6.890389 11 12 13 14 15 11 C 0.000000 12 C 2.529527 0.000000 13 C 3.345894 1.551041 0.000000 14 C 4.742564 2.539437 1.562966 0.000000 15 C 5.833737 3.903381 2.549425 1.528648 0.000000 16 C 5.406211 2.907790 2.522282 1.501543 2.487559 17 C 7.157450 4.687289 4.813767 3.908935 4.693179 18 C 6.653043 4.273330 4.278482 3.669330 4.367177 19 C 10.430674 8.834968 8.952296 8.921263 9.290587 20 C 7.396095 5.241470 5.298126 4.932116 5.499835 21 C 8.472141 6.352681 6.580131 6.152927 6.771209 22 C 9.360385 7.417466 7.645593 7.351361 7.893188 23 C 9.305914 7.552531 7.656624 7.549552 7.965494 24 C 8.340897 6.649993 6.592607 6.599874 6.924126 25 C 7.337045 5.441908 5.327268 5.236199 5.617131 26 C 3.184184 2.510258 1.520628 2.537674 3.039422 27 C 3.587567 3.568000 2.535987 3.640110 3.723887 28 C 4.197614 4.702881 3.808046 4.787827 4.745607 29 C 4.470903 5.065491 4.350312 5.136777 5.200523 30 C 4.150150 4.385375 3.845059 4.422482 4.730618 31 C 3.506414 3.109367 2.555880 3.115449 3.679794 32 H 3.134790 4.467915 5.191065 6.644582 7.586727 33 H 1.081673 2.860604 3.545898 4.783521 5.846736 34 H 4.414418 2.640819 1.924378 2.493381 3.014390 35 H 4.839037 2.777633 2.164297 1.093421 2.148716 36 H 8.063994 5.638877 5.869335 4.944384 5.696908 37 H 8.768370 6.566909 6.895214 6.322743 7.029012 38 H 10.244063 8.313017 8.623474 8.284219 8.859906 39 H 8.544316 7.070937 6.913889 7.074090 7.282011 40 H 6.703414 4.893025 4.569353 4.607754 4.873359 41 H 3.927250 3.811342 2.735375 3.890558 3.856939 42 H 5.291247 6.110591 5.433814 6.189087 6.173825 43 H 4.793680 5.068298 4.692785 5.092399 5.446466 44 H 2.744746 1.091091 2.191338 2.773824 4.216081 45 H 3.320772 1.091641 2.178214 2.771781 4.169428 46 H 6.040042 4.186431 2.779807 2.166154 1.092853 47 H 6.783156 4.701646 3.504336 2.169223 1.091790 48 H 5.799208 4.246811 2.808081 2.171204 1.093176 16 17 18 19 20 16 C 0.000000 17 C 2.431835 0.000000 18 C 2.226841 1.374941 0.000000 19 C 7.730472 6.598717 5.688676 0.000000 20 C 3.590149 2.530458 1.463237 4.225486 0.000000 21 C 4.722173 3.006192 2.498110 3.711931 1.405227 22 C 5.976656 4.386762 3.767972 2.449556 2.425777 23 C 6.324038 5.201422 4.266247 1.422432 2.803055 24 C 5.537857 4.950072 3.761297 2.448609 2.426924 25 C 4.154567 3.775310 2.485985 3.711948 1.404869 26 C 3.860637 6.226838 5.771934 10.366403 6.801664 27 C 4.913275 7.284352 6.643580 10.715511 7.497936 28 C 6.159997 8.560115 7.989810 12.074547 8.878793 29 C 6.580053 8.961454 8.584395 13.058956 9.618089 30 C 5.838816 8.131444 7.935602 12.784305 9.093732 31 C 4.484419 6.762893 6.564961 11.501442 7.739830 32 H 6.864777 8.141098 7.253106 9.183797 7.390168 33 H 5.626327 7.479285 7.130872 11.299277 8.028003 34 H 2.528237 4.330867 3.318031 7.207811 3.924998 35 H 2.109963 4.238072 4.317586 9.790060 5.687072 36 H 3.490948 1.080567 2.218853 6.592483 2.935591 37 H 4.832514 2.701246 2.725684 4.577742 2.164825 38 H 6.865282 5.042341 4.641249 2.675350 3.408769 39 H 6.178525 5.894452 4.631512 2.674583 3.410250 40 H 3.774614 4.058066 2.690223 4.586280 2.154567 41 H 4.966506 7.244130 6.424528 10.022827 7.099697 42 H 7.645551 10.026508 9.664756 14.098024 10.696829 43 H 6.463276 8.649944 8.601480 13.634263 9.830703 44 H 3.219823 4.880326 4.766685 9.639854 5.882047 45 H 2.536342 3.864409 3.398254 7.887481 4.289459 46 H 2.775477 4.829916 4.219938 8.616941 5.120276 47 H 2.707140 4.519938 4.426545 9.465004 5.610108 48 H 3.440720 5.722720 5.420819 10.272374 6.546902 21 22 23 24 25 21 C 0.000000 22 C 1.383035 0.000000 23 C 2.412346 1.405634 0.000000 24 C 2.792487 2.432067 1.404024 0.000000 25 C 2.417921 2.791486 2.411608 1.384378 0.000000 26 C 8.097030 9.149916 9.103252 7.978119 6.752256 27 C 8.852794 9.782618 9.544698 8.306841 7.198394 28 C 10.230777 11.168972 10.920574 9.669078 8.577850 29 C 10.925100 11.960493 11.843809 10.655090 9.486212 30 C 10.331249 11.458631 11.500707 10.409528 9.160052 31 C 8.959057 10.103411 10.194494 9.148003 7.871530 32 H 8.329713 8.789848 8.387277 7.451912 6.912818 33 H 9.108623 10.089281 10.119386 9.162888 8.076449 34 H 5.298982 6.176782 5.971519 4.796513 3.607143 35 H 6.796515 8.066479 8.395192 7.533582 6.156967 36 H 2.892511 4.219804 5.267540 5.299748 4.309810 37 H 1.084948 2.130402 3.390395 3.877357 3.406663 38 H 2.144818 1.084547 2.162270 3.414672 3.876019 39 H 3.877328 3.415211 2.161064 1.084851 2.146720 40 H 3.400351 3.875887 3.394978 2.140436 1.084429 41 H 8.478238 9.295843 8.922686 7.626620 6.617035 42 H 12.007561 13.036538 12.898487 11.692980 10.541773 43 H 11.013924 12.192330 12.323049 11.285123 10.005490 44 H 6.890121 8.041410 8.324944 7.518267 6.274619 45 H 5.327407 6.388818 6.593673 5.792142 4.598756 46 H 6.454269 7.449006 7.354513 6.222052 4.996154 47 H 6.770105 7.933801 8.125994 7.196246 5.891950 48 H 7.837351 8.946828 8.968578 7.872692 6.590833 26 27 28 29 30 26 C 0.000000 27 C 1.396431 0.000000 28 C 2.409418 1.386521 0.000000 29 C 2.830068 2.432048 1.386746 0.000000 30 C 2.447169 2.788824 2.382077 1.390536 0.000000 31 C 1.396050 2.380068 2.721078 2.395108 1.385769 32 H 5.484931 5.388595 6.130147 6.890802 6.968861 33 H 3.048345 3.578052 3.938958 3.879072 3.387370 34 H 3.191886 3.614408 5.000196 5.881037 5.633674 35 H 2.721344 4.005168 4.950986 4.998194 4.038611 36 H 7.271340 8.354449 9.621306 9.983733 9.103724 37 H 8.404786 9.292832 10.647980 11.225162 10.510842 38 H 10.137119 10.815099 12.200184 12.957648 12.407792 39 H 8.197503 8.346227 9.667394 10.751183 10.644515 40 H 5.912854 6.241933 7.608770 8.576235 8.346360 41 H 2.150104 1.082646 2.146899 3.406164 3.871332 42 H 3.913650 3.408272 2.149696 1.083774 2.163255 43 H 3.413886 3.872020 3.379317 2.162945 1.083718 44 H 2.783927 4.030052 4.972047 5.034248 4.103564 45 H 3.458050 4.456882 5.680984 6.122485 5.442062 46 H 3.403250 3.776890 4.896556 5.609291 5.362901 47 H 4.032749 4.773639 5.711567 6.043476 5.474064 48 H 2.704279 3.216866 3.999097 4.356214 3.983520 31 32 33 34 35 31 C 0.000000 32 H 6.311752 0.000000 33 H 2.929752 4.167310 0.000000 34 H 4.428866 5.070091 4.979211 0.000000 35 H 2.768301 7.138246 4.656049 3.509129 0.000000 36 H 7.742013 8.966276 8.379986 5.376498 5.177806 37 H 9.126142 8.885317 9.319459 5.859855 6.814032 38 H 11.040982 9.637143 10.963922 7.220326 8.937048 39 H 9.450784 7.377178 9.415146 5.029243 8.070650 40 H 7.109434 6.372923 7.432365 2.727639 5.612793 41 H 3.369987 5.068663 4.189466 3.182768 4.503055 42 H 3.388829 7.633026 4.639475 6.935768 6.003422 43 H 2.137135 7.759864 3.878539 6.553186 4.508585 44 H 2.861155 5.173164 2.703623 3.610253 2.566744 45 H 4.126864 4.621953 3.803784 2.497959 3.151136 46 H 4.342965 7.361230 6.221995 2.559114 3.059283 47 H 4.466364 8.576214 6.746738 3.852293 2.507452 48 H 3.168209 7.769682 5.671699 3.656740 2.474511 36 37 38 39 40 36 H 0.000000 37 H 2.227288 0.000000 38 H 4.664235 2.453164 0.000000 39 H 6.322445 4.962183 4.311257 0.000000 40 H 4.797982 4.304300 4.960428 2.469344 0.000000 41 H 8.321519 9.030122 10.352925 7.558071 5.606046 42 H 11.042711 12.307665 14.036969 11.754197 9.615369 43 H 9.565683 11.105924 13.105775 11.577048 9.241661 44 H 5.752572 6.945045 8.872289 8.020003 5.807836 45 H 4.772329 5.533880 7.257666 6.310234 4.207886 46 H 5.847527 6.867647 8.460911 6.467943 4.154121 47 H 5.417793 6.921644 8.841574 7.639675 5.279542 48 H 6.723116 8.099439 9.925673 8.153319 5.775702 41 42 43 44 45 41 H 0.000000 42 H 4.290949 0.000000 43 H 4.954634 2.520248 0.000000 44 H 4.509843 6.033093 4.580632 0.000000 45 H 4.520469 7.178090 6.104233 1.768710 0.000000 46 H 3.597557 6.578743 6.195672 4.737723 4.336654 47 H 4.933888 6.968621 6.056655 4.885483 4.840700 48 H 3.532727 5.262567 4.697564 4.465956 4.749874 46 47 48 46 H 0.000000 47 H 1.773157 0.000000 48 H 1.773515 1.768867 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2406268 0.0717170 0.0643259 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.8734994434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= 0.001804 0.006211 -0.000242 Rot= 1.000000 0.000185 0.000414 0.000080 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= 39901827. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 768. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2338 848. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 768. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 2244 2137. Error on total polarization charges = 0.00990 SCF Done: E(RM06L) = -1795.28835388 A.U. after 11 cycles NFock= 11 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 -0.000243806 0.000623854 -0.000530962 2 9 -0.000332232 0.001172578 0.000277278 3 9 -0.001002868 0.000240873 0.000568516 4 8 -0.001109729 -0.000945179 0.002172143 5 7 0.001579721 -0.000556212 0.001487536 6 7 -0.000304540 -0.002089272 0.001314320 7 7 -0.001129277 0.000733892 -0.000916339 8 7 -0.000055658 -0.000199309 -0.001395409 9 7 -0.000361081 0.000454876 -0.000837946 10 6 -0.003633431 0.000196233 -0.001554075 11 6 0.002656846 0.001279260 0.000401420 12 6 0.002112102 0.000231510 -0.000451224 13 6 -0.001057634 0.000349928 0.000268155 14 6 0.000139168 0.000060358 0.000538337 15 6 0.000338149 0.000043037 0.000318420 16 6 -0.000240529 -0.000905035 0.000263951 17 6 -0.000038707 -0.000050845 -0.000202589 18 6 0.000940736 -0.000322704 -0.000332363 19 6 0.000698231 -0.000929950 0.001801518 20 6 0.000467774 -0.000140314 0.000146789 21 6 0.000662321 -0.000182895 -0.000974661 22 6 0.000729621 -0.000088024 -0.000845043 23 6 0.000131165 0.000137483 -0.000304332 24 6 -0.001019478 0.000182634 0.000780631 25 6 -0.000874740 0.000298291 0.000151057 26 6 -0.000176681 -0.001294745 -0.000623926 27 6 -0.000069558 -0.000071434 0.000429966 28 6 0.000914703 -0.000001765 -0.000453823 29 6 0.000225998 -0.000134598 -0.000098024 30 6 0.000047576 -0.000140468 0.000210611 31 6 0.000130421 -0.000203567 -0.000154387 32 1 -0.000353614 -0.000082870 -0.000132241 33 1 0.000180850 0.000206138 -0.000366654 34 1 0.000539060 0.001260711 -0.000260326 35 1 0.000126171 -0.000066217 0.000044836 36 1 0.000119812 0.000006290 -0.000075783 37 1 -0.000287458 0.000186996 -0.000036924 38 1 0.000349773 -0.000147369 0.000110240 39 1 0.000001212 -0.000034938 0.000327388 40 1 -0.000290729 0.000205222 -0.000050470 41 1 0.000073894 0.000048495 0.000098275 42 1 0.000109315 -0.000051229 0.000039725 43 1 -0.000191136 0.000058632 0.000061683 44 1 -0.000640273 0.000616483 -0.000769719 45 1 0.000394994 0.000099775 -0.000178297 46 1 -0.000301786 0.000017267 -0.000253359 47 1 -0.000255295 -0.000210845 -0.000014917 48 1 0.000300631 0.000138971 0.000000998 ------------------------------------------------------------------- Cartesian Forces: Max 0.003633431 RMS 0.000741863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003134959 RMS 0.000661362 Search for a local minimum. Step number 3 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 2.30D-04 DEPred=-3.00D-04 R=-7.66D-01 Trust test=-7.66D-01 RLast= 2.66D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Eigenvalues --- 0.00195 0.00385 0.00417 0.00579 0.00790 Eigenvalues --- 0.01025 0.01228 0.01275 0.01426 0.01513 Eigenvalues --- 0.01678 0.01703 0.01758 0.01805 0.01844 Eigenvalues --- 0.01975 0.02046 0.02049 0.02124 0.02132 Eigenvalues --- 0.02155 0.02169 0.02173 0.02173 0.02193 Eigenvalues --- 0.02198 0.02208 0.02217 0.02230 0.02235 Eigenvalues --- 0.02244 0.02254 0.02257 0.02318 0.02337 Eigenvalues --- 0.02426 0.02473 0.02516 0.04214 0.04425 Eigenvalues --- 0.04856 0.05334 0.05412 0.05587 0.05625 Eigenvalues --- 0.05853 0.06536 0.07265 0.09488 0.12520 Eigenvalues --- 0.15110 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 0.16057 0.16392 Eigenvalues --- 0.17342 0.17755 0.19178 0.21832 0.22036 Eigenvalues --- 0.22365 0.22744 0.23308 0.23501 0.23724 Eigenvalues --- 0.23766 0.24325 0.24607 0.24913 0.24980 Eigenvalues --- 0.24994 0.24999 0.24999 0.25000 0.25000 Eigenvalues --- 0.26283 0.27540 0.28246 0.29215 0.29550 Eigenvalues --- 0.30150 0.31907 0.33595 0.33970 0.34436 Eigenvalues --- 0.34440 0.34487 0.34538 0.34650 0.35060 Eigenvalues --- 0.35266 0.35393 0.35407 0.35441 0.35495 Eigenvalues --- 0.35533 0.35676 0.35696 0.35927 0.36068 Eigenvalues --- 0.36631 0.38413 0.41420 0.41751 0.42289 Eigenvalues --- 0.42972 0.43023 0.43815 0.45143 0.45610 Eigenvalues --- 0.46408 0.46662 0.46700 0.46929 0.47161 Eigenvalues --- 0.47672 0.48023 0.48502 0.48689 0.51001 Eigenvalues --- 0.52077 0.52992 0.53544 0.55299 0.58476 Eigenvalues --- 0.62157 0.63802 1.22223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-7.91061162D-04. EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.37774 0.33922 0.28304 Iteration 1 RMS(Cart)= 0.10925923 RMS(Int)= 0.00114599 Iteration 2 RMS(Cart)= 0.00342524 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000509 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29624 -0.00056 0.00240 -0.00479 -0.00239 3.29386 R2 3.23351 0.00070 0.00223 -0.00250 -0.00026 3.23324 R3 2.56645 0.00068 0.00253 -0.00337 -0.00084 2.56561 R4 2.54999 -0.00117 -0.00555 0.00781 0.00226 2.55226 R5 2.66637 -0.00039 -0.00464 0.00677 0.00212 2.66849 R6 1.84209 -0.00090 -0.00278 0.00400 0.00122 1.84331 R7 2.57098 -0.00181 -0.00119 0.00017 -0.00102 2.56996 R8 2.54679 0.00152 0.00349 -0.00396 -0.00047 2.54632 R9 2.73837 -0.00101 -0.00512 0.00705 0.00193 2.74031 R10 2.50574 -0.00000 -0.00022 0.00030 0.00008 2.50582 R11 2.56947 -0.00020 -0.00072 0.00089 0.00017 2.56964 R12 2.50551 -0.00313 -0.00476 0.00486 0.00009 2.50560 R13 2.47011 -0.00071 -0.00167 0.00248 0.00081 2.47092 R14 2.60739 -0.00068 -0.00118 0.00141 0.00023 2.60762 R15 2.21058 -0.00096 -0.00101 0.00123 0.00022 2.21080 R16 2.04426 -0.00038 -0.00044 0.00011 -0.00033 2.04393 R17 2.04407 0.00018 0.00076 -0.00099 -0.00023 2.04384 R18 2.93104 -0.00029 -0.00074 0.00105 0.00031 2.93135 R19 2.06186 0.00096 0.00171 -0.00147 0.00024 2.06210 R20 2.06290 -0.00021 0.00099 -0.00175 -0.00076 2.06214 R21 2.95358 -0.00052 -0.00035 0.00099 0.00064 2.95422 R22 2.87357 -0.00048 0.00028 -0.00195 -0.00167 2.87190 R23 2.88873 -0.00002 -0.00002 0.00006 0.00004 2.88877 R24 2.83751 -0.00171 -0.00194 0.00206 0.00012 2.83762 R25 2.06627 -0.00015 0.00105 -0.00154 -0.00049 2.06578 R26 2.06519 -0.00030 -0.00051 0.00045 -0.00006 2.06514 R27 2.06318 0.00032 0.00070 -0.00062 0.00008 2.06326 R28 2.06580 0.00004 0.00005 -0.00009 -0.00004 2.06576 R29 2.59826 0.00062 0.00022 -0.00008 0.00014 2.59840 R30 2.04198 -0.00013 -0.00004 -0.00013 -0.00017 2.04181 R31 2.76512 0.00032 0.00034 -0.00005 0.00029 2.76541 R32 2.68801 0.00102 0.00222 -0.00234 -0.00012 2.68788 R33 2.65549 -0.00075 -0.00159 0.00170 0.00011 2.65560 R34 2.65482 -0.00123 -0.00186 0.00169 -0.00017 2.65465 R35 2.61356 0.00054 0.00027 0.00013 0.00039 2.61395 R36 2.05025 0.00030 0.00106 -0.00128 -0.00022 2.05003 R37 2.65626 -0.00103 -0.00145 0.00120 -0.00026 2.65600 R38 2.04950 0.00004 0.00041 -0.00061 -0.00020 2.04930 R39 2.65322 -0.00067 -0.00130 0.00131 0.00001 2.65323 R40 2.61610 0.00063 0.00044 -0.00006 0.00038 2.61647 R41 2.05007 -0.00010 0.00019 -0.00045 -0.00026 2.04981 R42 2.04927 0.00000 0.00021 -0.00036 -0.00015 2.04913 R43 2.63887 -0.00037 -0.00053 0.00025 -0.00028 2.63859 R44 2.63815 0.00053 0.00013 0.00009 0.00022 2.63837 R45 2.62015 -0.00016 0.00055 -0.00107 -0.00052 2.61962 R46 2.04590 0.00006 -0.00008 0.00026 0.00018 2.04608 R47 2.62057 -0.00025 0.00049 -0.00096 -0.00048 2.62009 R48 2.62773 0.00023 0.00009 0.00017 0.00027 2.62800 R49 2.04804 -0.00005 0.00009 -0.00020 -0.00011 2.04792 R50 2.61872 -0.00015 -0.00037 0.00046 0.00010 2.61882 R51 2.04793 0.00016 0.00042 -0.00046 -0.00004 2.04789 A1 1.56131 -0.00103 -0.00168 0.00161 -0.00007 1.56124 A2 1.85153 -0.00011 0.00560 -0.00842 -0.00282 1.84871 A3 1.91160 0.00112 0.00059 0.00162 0.00222 1.91382 A4 2.10838 -0.00066 -0.00542 0.00686 0.00145 2.10983 A5 2.25951 -0.00047 0.00433 -0.00762 -0.00328 2.25624 A6 1.78271 -0.00269 -0.00309 -0.00085 -0.00394 1.77877 A7 1.78363 -0.00162 -0.00123 -0.00232 -0.00355 1.78008 A8 1.95335 -0.00009 0.00105 -0.00101 0.00005 1.95339 A9 2.01517 0.00275 0.00336 0.00116 0.00452 2.01969 A10 2.11793 -0.00143 -0.00146 -0.00108 -0.00254 2.11538 A11 2.15004 -0.00133 -0.00189 -0.00009 -0.00198 2.14806 A12 1.93162 0.00043 0.00034 0.00041 0.00075 1.93237 A13 2.13950 0.00018 0.00021 0.00054 0.00075 2.14025 A14 2.21189 -0.00061 -0.00047 -0.00112 -0.00158 2.21031 A15 1.95561 0.00104 -0.00094 0.00428 0.00334 1.95895 A16 1.89945 -0.00039 0.00417 -0.00759 -0.00343 1.89602 A17 1.86552 -0.00043 -0.00316 0.00302 -0.00014 1.86539 A18 1.93504 -0.00046 -0.00338 0.00466 0.00128 1.93632 A19 1.91641 -0.00020 0.00137 -0.00310 -0.00173 1.91468 A20 1.88939 0.00043 0.00210 -0.00156 0.00054 1.88993 A21 1.91562 -0.00067 0.00130 -0.00358 -0.00228 1.91334 A22 1.92899 -0.00094 -0.00332 0.00568 0.00237 1.93136 A23 1.86559 0.00090 -0.00028 -0.00099 -0.00127 1.86432 A24 1.90714 0.00179 0.00320 -0.00038 0.00283 1.90996 A25 1.91311 -0.00077 -0.00241 0.00359 0.00119 1.91429 A26 1.93307 -0.00038 0.00139 -0.00435 -0.00296 1.93012 A27 1.93900 0.00047 -0.00229 0.00245 0.00018 1.93918 A28 1.93329 -0.00043 -0.00352 0.00727 0.00377 1.93705 A29 1.88174 -0.00004 0.00213 -0.00381 -0.00170 1.88004 A30 1.92600 -0.00087 -0.00153 -0.00106 -0.00256 1.92344 A31 1.90124 -0.00021 0.00237 -0.00459 -0.00223 1.89901 A32 1.88081 0.00112 0.00317 -0.00064 0.00252 1.88333 A33 1.92572 0.00037 -0.00232 0.00416 0.00184 1.92756 A34 1.93108 0.00012 0.00258 -0.00324 -0.00066 1.93042 A35 1.93239 -0.00030 -0.00056 -0.00005 -0.00061 1.93178 A36 1.89393 -0.00016 0.00099 -0.00159 -0.00061 1.89332 A37 1.89273 -0.00015 -0.00171 0.00187 0.00016 1.89289 A38 1.88681 0.00012 0.00103 -0.00119 -0.00015 1.88666 A39 1.98570 0.00118 0.00049 -0.00003 0.00045 1.98615 A40 2.13164 0.00194 -0.00098 0.00335 0.00235 2.13399 A41 2.16577 -0.00313 0.00053 -0.00350 -0.00298 2.16279 A42 1.93111 0.00053 0.00073 -0.00001 0.00072 1.93183 A43 2.10251 -0.00020 0.00144 -0.00259 -0.00116 2.10136 A44 2.24941 -0.00033 -0.00218 0.00263 0.00045 2.24986 A45 1.99328 -0.00060 -0.00058 -0.00058 -0.00117 1.99211 A46 2.08871 0.00023 -0.00038 0.00136 0.00098 2.08969 A47 2.20115 0.00037 0.00097 -0.00078 0.00018 2.20133 A48 2.11378 0.00044 0.00126 -0.00126 -0.00000 2.11378 A49 2.09713 0.00009 -0.00005 0.00047 0.00041 2.09755 A50 2.07227 -0.00052 -0.00120 0.00079 -0.00041 2.07186 A51 2.11035 0.00033 0.00073 -0.00051 0.00023 2.11058 A52 2.09822 -0.00033 -0.00188 0.00209 0.00022 2.09844 A53 2.07457 0.00000 0.00113 -0.00157 -0.00044 2.07413 A54 2.09047 0.00042 0.00163 -0.00171 -0.00008 2.09039 A55 2.09873 0.00019 0.00181 -0.00209 -0.00029 2.09844 A56 2.09397 -0.00061 -0.00344 0.00381 0.00037 2.09434 A57 2.09491 0.00023 0.00096 -0.00088 0.00008 2.09500 A58 2.09554 0.00073 0.00250 -0.00270 -0.00020 2.09534 A59 2.09273 -0.00096 -0.00347 0.00358 0.00011 2.09284 A60 2.08976 0.00068 0.00276 -0.00299 -0.00023 2.08952 A61 2.09396 -0.00066 -0.00347 0.00383 0.00036 2.09432 A62 2.09946 -0.00002 0.00071 -0.00084 -0.00012 2.09934 A63 2.11078 0.00006 -0.00045 0.00084 0.00039 2.11117 A64 2.08270 -0.00039 -0.00227 0.00258 0.00031 2.08301 A65 2.08968 0.00033 0.00273 -0.00343 -0.00070 2.08898 A66 2.10680 -0.00119 -0.00168 0.00043 -0.00123 2.10556 A67 2.13524 0.00094 0.00052 0.00036 0.00090 2.13615 A68 2.04078 0.00025 0.00094 -0.00065 0.00029 2.04107 A69 2.09340 -0.00001 0.00042 -0.00092 -0.00050 2.09289 A70 2.09019 -0.00004 -0.00179 0.00264 0.00086 2.09104 A71 2.09959 0.00005 0.00133 -0.00169 -0.00035 2.09924 A72 2.06844 0.00011 0.00210 -0.00308 -0.00098 2.06746 A73 2.07574 -0.00013 -0.00036 0.00035 -0.00001 2.07573 A74 2.13900 0.00003 -0.00174 0.00273 0.00099 2.13999 A75 2.06156 0.00004 0.00135 -0.00202 -0.00067 2.06089 A76 2.10234 -0.00014 -0.00270 0.00387 0.00117 2.10351 A77 2.11928 0.00010 0.00135 -0.00185 -0.00050 2.11878 A78 2.08115 0.00010 -0.00014 0.00038 0.00024 2.08139 A79 2.11884 0.00009 0.00153 -0.00210 -0.00057 2.11827 A80 2.08319 -0.00019 -0.00140 0.00172 0.00032 2.08352 A81 2.07893 0.00093 0.00181 -0.00159 0.00022 2.07915 A82 2.05372 -0.00053 -0.00100 0.00105 0.00004 2.05376 A83 2.15046 -0.00041 -0.00082 0.00049 -0.00034 2.15012 A84 3.13352 0.00073 0.00591 0.00039 0.00629 3.13981 A85 3.14495 -0.00020 -0.00273 0.00371 0.00098 3.14594 D1 0.00235 -0.00004 -0.00260 0.00531 0.00271 0.00506 D2 3.13208 -0.00024 0.00247 -0.01125 -0.00881 3.12327 D3 0.00200 0.00005 0.00208 -0.00345 -0.00137 0.00063 D4 -3.12291 -0.00001 0.00286 -0.00508 -0.00222 -3.12513 D5 1.23626 0.00003 -0.05186 0.06940 0.01754 1.25380 D6 -0.86844 -0.00118 -0.05457 0.06856 0.01398 -0.85445 D7 -2.97342 -0.00073 -0.05419 0.07117 0.01699 -2.95644 D8 0.00751 0.00008 0.00234 -0.00274 -0.00039 0.00712 D9 3.06531 0.00008 -0.00266 0.00664 0.00396 3.06928 D10 -0.00943 -0.00011 -0.00240 0.00197 -0.00042 -0.00985 D11 -3.13199 -0.00012 -0.00796 0.01091 0.00297 -3.12902 D12 -3.05777 -0.00011 0.00387 -0.00945 -0.00559 -3.06337 D13 0.10285 -0.00012 -0.00169 -0.00050 -0.00220 0.10065 D14 -1.56690 0.00001 -0.01197 0.02266 0.01070 -1.55621 D15 2.57005 0.00018 -0.00997 0.01922 0.00926 2.57931 D16 0.53318 0.00010 -0.01287 0.02332 0.01045 0.54363 D17 1.47234 0.00009 -0.01847 0.03483 0.01636 1.48871 D18 -0.67389 0.00026 -0.01647 0.03140 0.01493 -0.65896 D19 -2.71076 0.00019 -0.01937 0.03549 0.01611 -2.69464 D20 -0.00348 -0.00005 -0.00168 0.00278 0.00109 -0.00239 D21 3.12856 0.00001 -0.00050 0.00115 0.00065 3.12920 D22 -0.00189 -0.00001 0.00033 -0.00165 -0.00133 -0.00321 D23 -3.13373 -0.00007 -0.00089 0.00002 -0.00087 -3.13460 D24 0.00671 0.00006 0.00124 -0.00026 0.00098 0.00769 D25 3.12829 0.00008 0.00709 -0.00964 -0.00255 3.12574 D26 -0.00602 0.00001 0.00233 -0.00557 -0.00324 -0.00926 D27 -3.13548 0.00018 -0.00283 0.01130 0.00845 -3.12703 D28 0.00769 0.00002 -0.00069 0.00285 0.00217 0.00986 D29 3.13893 0.00004 -0.00014 0.00176 0.00162 3.14055 D30 1.01055 0.00029 -0.03733 0.04007 0.00274 1.01328 D31 3.12842 -0.00015 -0.03857 0.04460 0.00602 3.13445 D32 -1.03342 0.00004 -0.03634 0.04125 0.00491 -1.02851 D33 3.13652 0.00019 -0.03504 0.03662 0.00158 3.13810 D34 -1.02879 -0.00025 -0.03628 0.04115 0.00487 -1.02392 D35 1.09255 -0.00007 -0.03405 0.03781 0.00376 1.09631 D36 -1.05968 0.00031 -0.03369 0.03563 0.00194 -1.05773 D37 1.05820 -0.00013 -0.03492 0.04016 0.00523 1.06343 D38 -3.10365 0.00005 -0.03270 0.03681 0.00412 -3.09953 D39 -0.96746 -0.00079 -0.03328 -0.04610 -0.07937 -1.04683 D40 1.17971 -0.00188 -0.03927 -0.04060 -0.07986 1.09985 D41 -3.04951 -0.00079 -0.03616 -0.03956 -0.07571 -3.12522 D42 -3.07721 -0.00053 -0.03486 -0.04501 -0.07987 3.12610 D43 -0.93004 -0.00162 -0.04085 -0.03950 -0.08037 -1.01041 D44 1.12392 -0.00053 -0.03774 -0.03846 -0.07621 1.04771 D45 1.09676 -0.00051 -0.03484 -0.04647 -0.08131 1.01545 D46 -3.03926 -0.00159 -0.04083 -0.04097 -0.08180 -3.12106 D47 -0.98529 -0.00050 -0.03772 -0.03992 -0.07765 -1.06294 D48 -0.04108 0.00027 0.00345 0.01208 0.01554 -0.02554 D49 3.13022 0.00056 0.01107 0.00610 0.01718 -3.13579 D50 2.03406 -0.00043 0.00354 0.00920 0.01273 2.04679 D51 -1.07783 -0.00013 0.01115 0.00322 0.01437 -1.06346 D52 -2.14346 0.00107 0.00685 0.00829 0.01514 -2.12832 D53 1.02784 0.00136 0.01446 0.00231 0.01678 1.04462 D54 1.02357 -0.00033 -0.00765 0.01500 0.00735 1.03092 D55 3.11970 -0.00022 -0.00626 0.01362 0.00736 3.12706 D56 -1.07191 -0.00019 -0.00365 0.00999 0.00634 -1.06557 D57 -1.12779 0.00050 -0.00053 0.00475 0.00422 -1.12357 D58 0.96835 0.00061 0.00086 0.00336 0.00422 0.97257 D59 3.05992 0.00064 0.00347 -0.00027 0.00321 3.06313 D60 3.09391 -0.00023 -0.00492 0.00892 0.00399 3.09790 D61 -1.09314 -0.00012 -0.00354 0.00754 0.00400 -1.08914 D62 0.99844 -0.00009 -0.00093 0.00390 0.00298 1.00141 D63 2.34129 0.00001 -0.00383 -0.00464 -0.00846 2.33283 D64 -0.81342 -0.00018 0.00176 -0.02290 -0.02113 -0.83455 D65 -1.78723 -0.00030 -0.01021 0.00281 -0.00740 -1.79463 D66 1.34126 -0.00049 -0.00462 -0.01546 -0.02008 1.32118 D67 0.28675 -0.00037 -0.00630 -0.00373 -0.01005 0.27670 D68 -2.86795 -0.00056 -0.00071 -0.02200 -0.02272 -2.89067 D69 -0.00582 -0.00005 -0.00127 0.00116 -0.00011 -0.00593 D70 -3.13628 -0.00007 -0.00185 0.00233 0.00048 -3.13580 D71 3.11729 0.00002 -0.00208 0.00290 0.00082 3.11811 D72 -0.01316 -0.00000 -0.00266 0.00407 0.00140 -0.01176 D73 3.00270 0.00004 -0.00664 0.01139 0.00474 3.00744 D74 -0.14164 0.00006 -0.00666 0.01151 0.00484 -0.13679 D75 -0.15058 0.00006 -0.00603 0.01015 0.00411 -0.14647 D76 2.98826 0.00008 -0.00605 0.01027 0.00421 2.99248 D77 3.13503 0.00001 -0.00144 0.00231 0.00087 3.13590 D78 -0.01550 -0.00002 -0.00369 0.00510 0.00140 -0.01410 D79 -0.00386 -0.00001 -0.00142 0.00219 0.00077 -0.00309 D80 3.12880 -0.00004 -0.00368 0.00498 0.00130 3.13010 D81 -3.13633 -0.00000 0.00129 -0.00197 -0.00068 -3.13701 D82 -0.00252 0.00003 0.00203 -0.00277 -0.00074 -0.00326 D83 0.00258 0.00001 0.00128 -0.00186 -0.00058 0.00200 D84 3.13639 0.00005 0.00201 -0.00266 -0.00064 3.13575 D85 0.00270 -0.00001 0.00026 -0.00053 -0.00027 0.00243 D86 3.13944 -0.00001 -0.00029 0.00010 -0.00019 3.13925 D87 -3.13007 0.00003 0.00251 -0.00330 -0.00080 -3.13087 D88 0.00666 0.00002 0.00196 -0.00267 -0.00071 0.00595 D89 3.13974 0.00001 0.00116 -0.00177 -0.00060 3.13913 D90 -0.00023 0.00001 0.00107 -0.00150 -0.00043 -0.00065 D91 0.00299 0.00001 0.00169 -0.00238 -0.00069 0.00231 D92 -3.13697 0.00002 0.00160 -0.00211 -0.00051 -3.13748 D93 -3.14100 -0.00000 -0.00130 0.00209 0.00079 -3.14021 D94 0.00354 -0.00002 -0.00202 0.00273 0.00071 0.00426 D95 -0.00103 -0.00001 -0.00122 0.00183 0.00061 -0.00042 D96 -3.13968 -0.00003 -0.00193 0.00246 0.00054 -3.13914 D97 -0.00017 -0.00001 0.00003 -0.00013 -0.00010 -0.00028 D98 -3.13396 -0.00004 -0.00069 0.00064 -0.00005 -3.13400 D99 3.13846 0.00002 0.00074 -0.00076 -0.00003 3.13844 D100 0.00468 -0.00001 0.00002 0.00001 0.00003 0.00471 D101 -3.10889 0.00008 0.00433 -0.00427 0.00007 -3.10882 D102 0.02856 0.00009 -0.00029 0.00240 0.00211 0.03066 D103 0.00456 -0.00019 -0.00290 0.00142 -0.00148 0.00308 D104 -3.14118 -0.00018 -0.00752 0.00808 0.00056 -3.14062 D105 -0.02076 0.00037 -0.00384 0.01014 0.00631 -0.01445 D106 3.10770 -0.00011 -0.00492 0.00533 0.00042 3.10812 D107 -3.13371 0.00068 0.00357 0.00436 0.00792 -3.12578 D108 -0.00525 0.00020 0.00249 -0.00046 0.00203 -0.00322 D109 3.13788 0.00009 0.00171 -0.00115 0.00055 3.13843 D110 -0.00063 0.00004 0.00140 -0.00159 -0.00019 -0.00082 D111 0.00046 0.00008 0.00638 -0.00787 -0.00150 -0.00104 D112 -3.13806 0.00003 0.00607 -0.00830 -0.00224 -3.14029 D113 -3.14140 0.00006 0.00039 0.00026 0.00065 -3.14075 D114 0.00171 -0.00007 -0.00148 0.00109 -0.00039 0.00133 D115 -0.00290 0.00011 0.00070 0.00069 0.00139 -0.00151 D116 3.14021 -0.00002 -0.00117 0.00153 0.00036 3.14057 D117 0.00229 -0.00011 -0.00116 0.00030 -0.00086 0.00143 D118 -3.14117 -0.00022 -0.00109 -0.00157 -0.00265 3.13937 D119 -3.14084 0.00003 0.00073 -0.00054 0.00018 -3.14065 D120 -0.00111 -0.00008 0.00080 -0.00241 -0.00161 -0.00272 D121 3.13046 -0.00052 -0.00150 -0.00518 -0.00668 3.12379 D122 0.00183 -0.00005 -0.00046 -0.00041 -0.00087 0.00096 D123 -0.00931 -0.00041 -0.00158 -0.00334 -0.00492 -0.01422 D124 -3.13794 0.00006 -0.00054 0.00143 0.00089 -3.13705 Item Value Threshold Converged? Maximum Force 0.003135 0.000002 NO RMS Force 0.000661 0.000001 NO Maximum Displacement 0.426584 0.000006 NO RMS Displacement 0.109689 0.000004 NO Predicted change in Energy=-4.119297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.932486 8.025599 6.727846 2 9 0 -1.982757 10.813988 2.878864 3 9 0 2.379282 9.448803 -0.049877 4 8 0 1.132471 8.409538 4.459528 5 7 0 1.132678 11.240323 5.003146 6 7 0 2.243575 11.004417 5.751313 7 7 0 2.620067 12.680722 4.261128 8 7 0 -0.465454 7.348188 6.522798 9 7 0 3.657758 4.091713 12.058153 10 6 0 3.096226 11.895327 5.263863 11 6 0 1.380474 12.230668 4.123689 12 6 0 -0.048996 10.411595 5.143391 13 6 0 -0.019808 9.182575 4.197405 14 6 0 -1.314391 8.332241 4.409337 15 6 0 -1.335493 7.120202 3.478021 16 6 0 -1.439303 7.890056 5.838914 17 6 0 -2.169824 7.315938 8.085090 18 6 0 -0.856543 7.020270 7.804837 19 6 0 2.889160 4.594426 11.333434 20 6 0 0.102546 6.400469 8.719993 21 6 0 -0.211643 6.200724 10.075062 22 6 0 0.695278 5.608391 10.935294 23 6 0 1.951173 5.201363 10.453132 24 6 0 2.279283 5.396675 9.102024 25 6 0 1.361605 5.989673 8.251566 26 6 0 0.082711 9.649419 2.754780 27 6 0 1.193795 9.317929 1.976824 28 6 0 1.290159 9.784295 0.674945 29 6 0 0.316177 10.580853 0.092517 30 6 0 -0.797289 10.916392 0.855137 31 6 0 -0.892532 10.449553 2.156478 32 1 0 4.099716 11.984307 5.657494 33 1 0 0.634332 12.595668 3.431012 34 1 0 0.975012 7.977721 5.319889 35 1 0 -2.172300 8.969130 4.178322 36 1 0 -2.724617 7.144022 8.996177 37 1 0 -1.172694 6.518227 10.465486 38 1 0 0.441850 5.461684 11.979451 39 1 0 3.247277 5.080998 8.727936 40 1 0 1.612834 6.133841 7.206617 41 1 0 1.977803 8.698795 2.394353 42 1 0 0.426633 10.927531 -0.928292 43 1 0 -1.589442 11.537593 0.453894 44 1 0 -0.930577 11.026893 4.956375 45 1 0 -0.079445 10.076269 6.181385 46 1 0 -0.463121 6.486619 3.656349 47 1 0 -2.235446 6.524434 3.643067 48 1 0 -1.325075 7.436951 2.431815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.846830 0.000000 3 F 8.727996 5.428502 0.000000 4 O 4.670819 4.240816 4.792634 0.000000 5 N 5.462106 3.794768 5.504235 2.882510 0.000000 6 N 6.051329 5.113619 6.007675 3.104296 1.359963 7 N 7.654130 5.155709 5.393333 4.527175 2.199469 8 N 2.566549 5.252830 7.463589 2.817252 4.473486 9 N 9.344460 12.698966 13.301778 9.097241 10.356244 10 C 7.311868 5.714331 5.893668 4.080933 2.086271 11 C 6.562459 3.855890 5.114200 3.843869 1.347453 12 C 4.064233 3.004902 5.813221 2.423173 1.450107 13 C 4.028079 2.872843 4.885275 1.412105 2.492342 14 C 2.843896 2.991342 5.896992 2.448597 3.846777 15 C 3.732492 3.797631 5.627433 2.952388 5.039174 16 C 1.743034 4.196024 7.189516 2.964218 4.305564 17 C 1.710959 6.275040 9.561441 5.024521 5.983786 18 C 2.545610 6.318691 8.835432 4.132473 5.441995 19 C 8.177771 11.571442 12.385666 8.055533 9.344823 20 C 3.977576 7.612255 9.559628 4.821687 6.188725 21 C 4.683696 8.729509 10.944282 6.182211 7.275239 22 C 6.058562 9.958723 11.758342 7.069166 8.191481 23 C 6.760486 10.215032 11.337425 6.847331 8.175654 24 C 6.301626 9.286548 10.009347 5.652016 7.229366 25 C 4.990584 7.957681 9.050702 4.504198 6.178508 26 C 5.245328 2.374400 3.630507 2.354881 2.947636 27 C 6.424058 3.625238 2.351600 2.644382 3.585800 28 C 7.586920 4.077929 1.350597 4.029627 4.569260 29 C 7.817335 3.619831 2.357586 4.944869 5.021538 30 C 6.885090 2.347614 3.614342 4.795823 4.586467 31 C 5.561868 1.357662 4.071151 3.683250 3.581942 32 H 8.140570 6.788734 6.477867 4.797774 3.128099 33 H 6.669095 3.213783 5.006416 4.339317 2.134693 34 H 4.153694 4.769844 5.741989 0.975438 3.281731 35 H 2.822802 2.264513 6.230943 3.363589 4.094085 36 H 2.442481 7.172205 10.639215 6.087679 6.899471 37 H 4.397611 8.755946 11.479445 6.705399 7.579584 38 H 6.748269 10.832661 12.820120 8.106543 9.085083 39 H 7.131655 9.717617 9.842822 5.811273 7.502192 40 H 4.946504 7.318572 8.014557 3.599450 5.582293 41 H 6.583562 4.516063 2.588041 2.250156 3.738903 42 H 8.849934 4.506938 2.602132 5.988915 5.981496 43 H 7.314394 2.561012 4.513048 5.765297 5.309802 44 H 4.019144 2.338474 6.205489 3.369506 2.074792 45 H 3.555800 3.882456 6.728125 2.685428 2.052440 46 H 4.230877 4.651870 5.530813 2.624620 5.192122 47 H 3.500746 4.364416 6.594351 3.945008 5.952619 48 H 4.624518 3.469407 4.891687 3.331228 5.207488 6 7 8 9 10 6 N 0.000000 7 N 2.274289 0.000000 8 N 4.615413 6.562888 0.000000 9 N 9.463700 11.646522 7.631885 0.000000 10 C 1.326025 1.359797 5.911595 10.362147 0.000000 11 C 2.213096 1.325906 5.744718 11.592426 2.087164 12 C 2.444768 3.612647 3.385360 10.074466 3.479712 13 C 3.294942 4.382925 2.995167 10.061448 4.266852 14 C 4.647639 5.866107 2.481083 10.060255 5.734051 15 C 5.750193 6.868704 3.174841 10.378968 6.755086 16 C 4.823952 6.474439 1.307555 8.893052 6.078149 17 C 6.207212 8.145344 2.312287 7.755099 7.527377 18 C 5.449873 7.528970 1.379893 6.859013 6.771049 19 C 8.524368 10.746073 6.479110 1.169906 9.496617 20 C 5.881616 8.103145 2.459362 5.395665 7.148456 21 C 6.913637 9.154823 3.741615 4.832477 8.155866 22 C 7.641203 9.912979 4.883064 3.512465 8.800866 23 C 7.474492 9.732889 5.088857 2.592267 8.546860 24 C 6.532634 8.752585 4.241980 3.513092 7.591532 25 C 5.672459 7.891606 2.858732 4.833702 6.841932 26 C 3.935043 4.230373 4.449057 11.411477 4.518946 27 C 4.265331 4.308210 5.224831 11.619709 4.589864 28 C 5.307279 4.797776 6.573749 12.945595 5.364373 29 C 5.993015 5.205254 7.239445 14.016117 6.016587 30 C 5.764299 5.137310 6.705562 13.853925 5.962771 31 C 4.802694 4.663262 5.372672 12.616276 5.258924 32 H 2.101010 2.150394 6.563773 10.171371 1.081599 33 H 3.241225 2.153943 6.189080 12.485428 3.148133 34 H 3.310025 5.093662 1.979455 8.228146 4.455370 35 H 5.110445 6.062140 3.322250 10.948539 6.123593 36 H 7.079176 9.035562 3.356055 7.708890 8.389713 37 H 7.349846 9.531812 4.090699 5.635408 8.613581 38 H 8.529818 10.790349 5.844412 3.496438 9.671432 39 H 6.704819 8.837509 4.877208 3.498217 7.645764 40 H 5.122329 7.249281 2.502304 5.647070 6.258552 41 H 4.081140 4.444445 4.983743 10.836811 4.438780 42 H 6.922739 5.900416 8.314220 15.027186 6.812205 43 H 6.560408 5.789797 7.459629 14.752392 6.724527 44 H 3.272258 3.978139 4.025281 10.935483 4.130844 45 H 2.538276 4.214015 2.776327 9.182483 3.773023 46 H 5.667943 6.945409 2.993132 9.659582 6.671369 47 H 6.676569 7.864978 3.479122 10.557540 7.739521 48 H 6.039962 6.812317 4.181264 11.343968 6.888070 11 12 13 14 15 11 C 0.000000 12 C 2.528281 0.000000 13 C 3.355160 1.551204 0.000000 14 C 4.747802 2.542396 1.563307 0.000000 15 C 5.823249 3.906636 2.549887 1.528670 0.000000 16 C 5.452894 2.962240 2.525890 1.501606 2.485411 17 C 7.242367 4.768080 4.818817 3.908426 4.686097 18 C 6.760424 4.385944 4.288269 3.668830 4.354390 19 C 10.609842 8.988261 8.968619 8.920999 9.270100 20 C 7.533282 5.376260 5.311204 4.931654 5.483087 21 C 8.620552 6.486854 6.593565 6.153037 6.754957 22 C 9.524810 7.561141 7.660632 7.351615 7.875311 23 C 9.476216 7.703281 7.672609 7.549421 7.945835 24 C 8.502655 6.800079 6.608642 6.599496 6.904097 25 C 7.482629 5.586048 5.342204 5.235581 5.598140 26 C 3.197022 2.510722 1.519743 2.534642 2.988531 27 C 3.623248 3.573204 2.534193 3.630385 3.671634 28 C 4.229270 4.706788 3.806022 4.778893 4.674257 29 C 4.483855 5.066885 4.349502 5.133219 5.115247 30 C 4.141667 4.382224 3.844652 4.424654 4.645454 31 C 3.494115 3.103972 2.555829 3.120312 3.609331 32 H 3.131698 4.466490 5.191536 6.648913 7.612563 33 H 1.081552 2.858208 3.558716 4.788679 5.819205 34 H 4.436536 2.646410 1.923879 2.489208 3.076728 35 H 4.823154 2.742350 2.163133 1.093162 2.146905 36 H 8.152722 5.716637 5.873662 4.943653 5.690367 37 H 8.908931 6.689223 6.907730 6.323580 7.015237 38 H 10.412163 8.454244 8.638194 8.284389 8.842168 39 H 8.706424 7.220086 6.929826 7.073168 7.260974 40 H 6.835915 5.031676 4.584284 4.607210 4.854685 41 H 3.977628 3.820839 2.734134 3.877249 3.826777 42 H 5.303818 6.112099 5.432950 6.185222 6.084113 43 H 4.771598 5.062829 4.692946 5.098575 5.359401 44 H 2.735580 1.091216 2.192498 2.776277 4.196633 45 H 3.317666 1.091238 2.176792 2.776127 4.198115 46 H 6.050731 4.217610 2.785219 2.167480 1.092823 47 H 6.772516 4.705482 3.504576 2.168796 1.091830 48 H 5.758659 4.222503 2.805037 2.170772 1.093154 16 17 18 19 20 16 C 0.000000 17 C 2.430757 0.000000 18 C 2.227328 1.375016 0.000000 19 C 7.732174 6.599370 5.689113 0.000000 20 C 3.591209 2.530780 1.463392 4.225764 0.000000 21 C 4.722917 3.006354 2.498295 3.711963 1.405285 22 C 5.977919 4.387276 3.768463 2.449440 2.426165 23 C 6.325773 5.202082 4.266750 1.422366 2.803399 24 C 5.540101 4.950987 3.761935 2.448417 2.427289 25 C 4.156613 3.775934 2.486338 3.711880 1.404780 26 C 3.863129 6.239491 5.770415 10.345164 6.792631 27 C 4.887511 7.254847 6.591574 10.617528 7.427835 28 C 6.140413 8.542512 7.942513 11.962229 8.808150 29 C 6.583553 8.984491 8.575132 12.992911 9.589295 30 C 5.865911 8.192639 7.967534 12.780918 9.113683 31 C 4.517777 6.826379 6.607967 11.523898 7.775923 32 H 6.890322 8.184987 7.336023 9.396386 7.519010 33 H 5.678092 7.576231 7.241416 11.469629 8.163125 34 H 2.471030 4.239609 3.232069 7.160543 3.848328 35 H 2.111694 4.242156 4.322139 9.795511 5.692075 36 H 3.489543 1.080477 2.219078 6.593762 2.936323 37 H 4.833029 2.701277 2.725996 4.577445 2.164913 38 H 6.865997 5.042335 4.641381 2.675594 3.408887 39 H 6.180719 5.895183 4.631871 2.674625 3.410337 40 H 3.777624 4.059257 2.690993 4.585785 2.154616 41 H 4.918909 7.176321 6.334374 9.878440 6.986602 42 H 7.648728 10.051181 9.653018 14.018637 10.662491 43 H 6.505806 8.740387 8.659083 13.661254 9.878323 44 H 3.298094 5.009568 4.916527 9.830254 6.052765 45 H 2.597312 3.951355 3.546633 8.087449 4.470924 46 H 2.772392 4.818127 4.201133 8.588121 5.095870 47 H 2.705644 4.512466 4.412205 9.440777 5.590774 48 H 3.438993 5.717321 5.409483 10.250783 6.530971 21 22 23 24 25 21 C 0.000000 22 C 1.383243 0.000000 23 C 2.412349 1.405497 0.000000 24 C 2.792491 2.432030 1.404028 0.000000 25 C 2.417600 2.791373 2.411621 1.384579 0.000000 26 C 8.097325 9.144723 9.085206 7.949734 6.726363 27 C 8.790546 9.708933 9.453440 8.205059 7.104776 28 C 10.171509 11.093548 10.819110 9.552237 8.474045 29 C 10.913997 11.934609 11.787894 10.578312 9.420293 30 C 10.372441 11.489655 11.503786 10.389596 9.145520 31 C 9.012221 10.150152 10.220793 9.156014 7.881735 32 H 8.458874 8.949730 8.580367 7.653473 7.082520 33 H 9.260367 10.253780 10.282022 9.310840 8.210105 34 H 5.213209 6.101209 5.917029 4.761036 3.563217 35 H 6.802926 8.073057 8.400734 7.538028 6.160923 36 H 2.892895 4.220665 5.268742 5.301267 4.310936 37 H 1.084831 2.130221 3.390107 3.877248 3.406388 38 H 2.144744 1.084441 2.162284 3.414670 3.875802 39 H 3.877198 3.415152 2.161174 1.084715 2.146713 40 H 3.400172 3.875698 3.394679 2.140125 1.084352 41 H 8.368233 9.172956 8.785024 7.482495 6.482745 42 H 11.992661 13.004233 12.831603 11.603013 10.465486 43 H 11.088165 12.257044 12.355911 11.290176 10.014579 44 H 7.071756 8.231102 8.512086 7.693436 6.440960 45 H 5.495276 6.569763 6.792344 5.999361 4.802347 46 H 6.429997 7.422683 7.326456 6.193879 4.969165 47 H 6.750640 7.912323 8.102794 7.173202 5.870520 48 H 7.822226 8.929424 8.948362 7.851484 6.571329 26 27 28 29 30 26 C 0.000000 27 C 1.396283 0.000000 28 C 2.408700 1.386244 0.000000 29 C 2.830144 2.432241 1.386494 0.000000 30 C 2.447093 2.788849 2.381501 1.390677 0.000000 31 C 1.396165 2.380253 2.720597 2.395444 1.385821 32 H 5.478483 5.394561 6.128577 6.874141 6.941451 33 H 3.072777 3.629219 3.991219 3.912320 3.391848 34 H 3.189132 3.608339 4.993849 5.876714 5.631238 35 H 2.752152 4.037183 4.992671 5.048164 4.089748 36 H 7.287876 8.327733 9.608973 10.016656 9.177249 37 H 8.416377 9.246404 10.610727 11.239223 10.575613 38 H 10.137093 10.746562 12.132454 12.942985 12.451491 39 H 8.158648 8.230790 9.529008 10.649423 10.601476 40 H 5.875323 6.137161 7.489504 8.489266 8.307995 41 H 2.150573 1.082740 2.146516 3.406111 3.871441 42 H 3.913677 3.408673 2.150124 1.083715 2.163037 43 H 3.413997 3.872032 3.378612 2.162714 1.083695 44 H 2.787689 4.038717 4.980598 5.040879 4.104891 45 H 3.456894 4.458088 5.681720 6.122534 5.439671 46 H 3.333776 3.685442 4.778851 5.483698 5.251793 47 H 3.991044 4.726486 5.645027 5.964202 5.397234 48 H 2.642193 3.176444 3.928876 4.248546 3.856291 31 32 33 34 35 31 C 0.000000 32 H 6.287696 0.000000 33 H 2.926013 4.164118 0.000000 34 H 4.427735 5.092198 5.000935 0.000000 35 H 2.813771 7.114592 4.646227 3.491653 0.000000 36 H 7.814381 9.008145 8.483751 5.281799 5.181487 37 H 9.196381 8.988500 9.470188 5.763674 6.821625 38 H 11.097305 9.792432 11.135824 7.138940 8.943912 39 H 9.441581 7.603285 9.557989 5.016869 8.073932 40 H 7.099727 6.543112 7.547706 2.714121 5.615752 41 H 3.370543 5.093642 4.250316 3.175578 4.525370 42 H 3.388874 7.614519 4.672189 6.931224 6.055352 43 H 2.137361 7.722923 3.863667 6.551872 4.561589 44 H 2.859054 5.168371 2.690116 3.613982 2.526189 45 H 4.123144 4.623901 3.797551 2.501591 3.101300 46 H 4.258972 7.419476 6.210930 2.656874 3.058858 47 H 4.406804 8.602465 6.718665 3.902668 2.503402 48 H 3.055925 7.778934 5.608032 3.731461 2.472984 36 37 38 39 40 36 H 0.000000 37 H 2.226870 0.000000 38 H 4.664406 2.452575 0.000000 39 H 6.323886 4.961940 4.311344 0.000000 40 H 4.799632 4.304317 4.960135 2.468663 0.000000 41 H 8.253130 8.934411 10.232894 7.403668 5.465352 42 H 11.078826 12.321444 14.017329 11.635322 9.516474 43 H 9.672781 11.207127 13.186405 11.556005 9.222493 44 H 5.883474 7.122991 9.065246 8.187356 5.956046 45 H 4.849543 5.675243 7.428574 6.519566 4.411082 46 H 5.836121 6.846083 8.434660 6.439241 4.127765 47 H 5.411004 6.904700 8.820014 7.615750 5.259345 48 H 6.718287 8.087469 9.908635 8.130071 5.755705 41 42 43 44 45 41 H 0.000000 42 H 4.291080 0.000000 43 H 4.954735 2.519359 0.000000 44 H 4.521357 6.039967 4.579002 0.000000 45 H 4.524523 7.178319 6.100796 1.768830 0.000000 46 H 3.527671 6.444555 6.085775 4.745805 4.405519 47 H 4.902917 6.882677 5.976614 4.868223 4.868976 48 H 3.535910 5.151985 4.560409 4.406441 4.751512 46 47 48 46 H 0.000000 47 H 1.772778 0.000000 48 H 1.773577 1.768783 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2363550 0.0711019 0.0644852 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3119.8777806164 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= -0.046595 0.000516 -0.003957 Rot= 0.999999 -0.000300 -0.000673 0.001240 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= 40715568. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1875. Iteration 1 A*A^-1 deviation from orthogonality is 2.90D-15 for 1109 593. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1875. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2785 375. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28868535 A.U. after 11 cycles NFock= 11 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 -0.000376529 0.000818599 -0.000414160 2 9 -0.000850663 0.000424926 0.000506333 3 9 -0.001625664 0.000508619 0.000844956 4 8 -0.002250531 0.000164275 0.001004832 5 7 -0.000339362 -0.001635600 0.001368904 6 7 -0.000183888 -0.001021169 0.000251460 7 7 -0.001479285 -0.000552269 -0.000291663 8 7 -0.000405236 0.000551876 0.000123984 9 7 -0.000703187 0.000668604 -0.000792566 10 6 -0.001519848 0.000397648 -0.000790657 11 6 0.002252780 0.001710020 0.000167019 12 6 0.001641852 0.000076033 -0.000505537 13 6 0.000602982 -0.000029157 0.000210239 14 6 0.000691268 0.000056975 0.000272322 15 6 0.000098971 -0.000212757 0.000256409 16 6 0.000390411 -0.000340660 -0.000403868 17 6 0.000049117 -0.000184654 -0.000103222 18 6 0.000560728 -0.000139743 -0.000245372 19 6 0.001246584 -0.001282554 0.001554046 20 6 0.000451061 -0.000117626 0.000178669 21 6 0.000734877 -0.000242256 -0.000919788 22 6 0.000518463 0.000087408 -0.001112447 23 6 0.000021819 0.000191299 -0.000086361 24 6 -0.001234610 0.000302165 0.000771335 25 6 -0.000697902 0.000221206 0.000162867 26 6 0.000091697 -0.000056902 -0.000654826 27 6 -0.000150636 -0.000156119 0.000228137 28 6 0.001682860 -0.000420073 -0.001020473 29 6 0.000056403 -0.000130658 -0.000022070 30 6 0.000081359 -0.000139771 0.000225159 31 6 0.000807621 0.000126299 -0.000367957 32 1 -0.000127367 -0.000026774 -0.000060344 33 1 -0.000029973 0.000054506 -0.000427764 34 1 0.000917276 -0.000112563 -0.000529657 35 1 -0.000327270 0.000420191 -0.000142863 36 1 0.000079628 -0.000097969 -0.000029382 37 1 -0.000323872 0.000278216 -0.000001356 38 1 0.000358392 -0.000173388 0.000167925 39 1 0.000082304 -0.000059681 0.000312294 40 1 -0.000290707 0.000230710 -0.000161753 41 1 -0.000072946 0.000248674 0.000137392 42 1 0.000173838 -0.000066661 0.000021916 43 1 -0.000214478 0.000054742 0.000073442 44 1 -0.000459230 0.000309411 -0.000593889 45 1 0.000025992 -0.000432921 0.000682591 46 1 0.000105113 0.000168066 -0.000050147 47 1 -0.000166586 -0.000342113 0.000056875 48 1 0.000106375 -0.000096431 0.000149016 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252780 RMS 0.000642734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002427955 RMS 0.000451621 Search for a local minimum. Step number 4 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.31D-04 DEPred=-4.12D-04 R= 8.05D-01 TightC=F SS= 1.41D+00 RLast= 2.50D-01 DXNew= 4.2426D-01 7.4987D-01 Trust test= 8.05D-01 RLast= 2.50D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 1 0 Eigenvalues --- 0.00219 0.00385 0.00463 0.00622 0.00776 Eigenvalues --- 0.01084 0.01234 0.01320 0.01448 0.01520 Eigenvalues --- 0.01680 0.01709 0.01774 0.01805 0.01843 Eigenvalues --- 0.01979 0.02049 0.02053 0.02124 0.02132 Eigenvalues --- 0.02156 0.02170 0.02173 0.02175 0.02195 Eigenvalues --- 0.02208 0.02210 0.02218 0.02230 0.02235 Eigenvalues --- 0.02244 0.02255 0.02260 0.02316 0.02348 Eigenvalues --- 0.02435 0.02481 0.02516 0.04231 0.04461 Eigenvalues --- 0.04937 0.05317 0.05392 0.05609 0.05621 Eigenvalues --- 0.05897 0.06749 0.07340 0.09570 0.12487 Eigenvalues --- 0.15659 0.15998 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16053 0.16214 0.16474 Eigenvalues --- 0.17571 0.18741 0.19575 0.21831 0.22023 Eigenvalues --- 0.22363 0.22817 0.23216 0.23520 0.23723 Eigenvalues --- 0.23755 0.24311 0.24608 0.24926 0.24984 Eigenvalues --- 0.24992 0.24999 0.25000 0.25000 0.25156 Eigenvalues --- 0.26519 0.27323 0.28018 0.29269 0.29555 Eigenvalues --- 0.30086 0.31708 0.33664 0.34270 0.34437 Eigenvalues --- 0.34487 0.34521 0.34589 0.34779 0.35274 Eigenvalues --- 0.35348 0.35398 0.35423 0.35495 0.35530 Eigenvalues --- 0.35559 0.35693 0.35821 0.35931 0.36259 Eigenvalues --- 0.36785 0.40067 0.41441 0.42014 0.42289 Eigenvalues --- 0.42971 0.43042 0.44151 0.45142 0.46106 Eigenvalues --- 0.46495 0.46662 0.46725 0.46935 0.47179 Eigenvalues --- 0.47692 0.48021 0.48489 0.49017 0.50979 Eigenvalues --- 0.52880 0.53017 0.53555 0.56236 0.58812 Eigenvalues --- 0.63088 0.64425 1.22677 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-1.87005975D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59399 0.20837 0.25836 -0.06072 Iteration 1 RMS(Cart)= 0.03375497 RMS(Int)= 0.00010587 Iteration 2 RMS(Cart)= 0.00029939 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29386 -0.00010 0.00150 -0.00097 0.00054 3.29439 R2 3.23324 0.00064 0.00037 0.00104 0.00141 3.23466 R3 2.56561 0.00107 0.00069 0.00080 0.00149 2.56710 R4 2.55226 -0.00189 -0.00174 -0.00111 -0.00285 2.54941 R5 2.66849 -0.00103 -0.00152 -0.00068 -0.00220 2.66629 R6 1.84331 -0.00057 -0.00103 -0.00015 -0.00118 1.84213 R7 2.56996 -0.00095 0.00046 -0.00144 -0.00099 2.56897 R8 2.54632 0.00127 0.00054 0.00140 0.00194 2.54826 R9 2.74031 -0.00179 -0.00158 -0.00159 -0.00316 2.73714 R10 2.50582 0.00005 -0.00005 0.00002 -0.00003 2.50579 R11 2.56964 -0.00036 -0.00017 -0.00035 -0.00051 2.56913 R12 2.50560 -0.00243 -0.00047 -0.00246 -0.00292 2.50268 R13 2.47092 -0.00057 -0.00071 -0.00011 -0.00082 2.47010 R14 2.60762 -0.00071 -0.00030 -0.00059 -0.00089 2.60673 R15 2.21080 -0.00124 -0.00022 -0.00046 -0.00067 2.21013 R16 2.04393 -0.00014 0.00015 -0.00044 -0.00029 2.04364 R17 2.04384 0.00031 0.00020 0.00034 0.00054 2.04438 R18 2.93135 -0.00102 -0.00035 -0.00120 -0.00155 2.92980 R19 2.06210 0.00065 0.00009 0.00112 0.00120 2.06330 R20 2.06214 0.00078 0.00046 0.00065 0.00111 2.06325 R21 2.95422 -0.00123 -0.00078 -0.00094 -0.00172 2.95250 R22 2.87190 0.00015 0.00112 -0.00093 0.00018 2.87208 R23 2.88877 0.00012 -0.00004 0.00020 0.00015 2.88892 R24 2.83762 -0.00119 -0.00071 -0.00114 -0.00186 2.83577 R25 2.06578 0.00053 0.00026 0.00063 0.00089 2.06667 R26 2.06514 -0.00002 -0.00004 -0.00014 -0.00018 2.06496 R27 2.06326 0.00033 0.00002 0.00055 0.00057 2.06383 R28 2.06576 -0.00017 0.00005 -0.00022 -0.00017 2.06559 R29 2.59840 0.00027 0.00006 0.00021 0.00027 2.59867 R30 2.04181 -0.00005 0.00009 -0.00016 -0.00007 2.04174 R31 2.76541 0.00010 -0.00014 0.00035 0.00021 2.76562 R32 2.68788 0.00109 0.00029 0.00133 0.00163 2.68951 R33 2.65560 -0.00082 -0.00021 -0.00093 -0.00115 2.65445 R34 2.65465 -0.00117 -0.00012 -0.00140 -0.00151 2.65313 R35 2.61395 0.00036 -0.00018 0.00054 0.00036 2.61431 R36 2.05003 0.00037 0.00023 0.00047 0.00070 2.05073 R37 2.65600 -0.00093 -0.00001 -0.00119 -0.00120 2.65480 R38 2.04930 0.00010 0.00015 0.00007 0.00022 2.04952 R39 2.65323 -0.00068 -0.00013 -0.00082 -0.00094 2.65229 R40 2.61647 0.00044 -0.00015 0.00064 0.00048 2.61696 R41 2.04981 -0.00002 0.00016 -0.00012 0.00003 2.04985 R42 2.04913 0.00012 0.00010 0.00008 0.00018 2.04931 R43 2.63859 -0.00030 0.00015 -0.00056 -0.00041 2.63818 R44 2.63837 0.00006 -0.00001 0.00009 0.00008 2.63845 R45 2.61962 0.00005 0.00033 -0.00015 0.00019 2.61981 R46 2.04608 -0.00014 -0.00012 -0.00005 -0.00016 2.04592 R47 2.62009 -0.00014 0.00027 -0.00023 0.00004 2.62013 R48 2.62800 0.00025 -0.00015 0.00039 0.00024 2.62823 R49 2.04792 -0.00002 0.00007 -0.00007 -0.00000 2.04792 R50 2.61882 -0.00022 -0.00009 -0.00018 -0.00027 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2.13999 -0.00012 -0.00069 0.00002 -0.00067 2.13932 A75 2.06089 0.00007 0.00046 0.00007 0.00053 2.06142 A76 2.10351 -0.00023 -0.00088 -0.00041 -0.00128 2.10223 A77 2.11878 0.00015 0.00041 0.00034 0.00075 2.11954 A78 2.08139 0.00001 -0.00011 0.00010 -0.00000 2.08139 A79 2.11827 0.00016 0.00044 0.00038 0.00082 2.11908 A80 2.08352 -0.00017 -0.00033 -0.00048 -0.00081 2.08270 A81 2.07915 0.00025 0.00019 0.00070 0.00090 2.08005 A82 2.05376 -0.00005 -0.00029 -0.00006 -0.00035 2.05341 A83 2.15012 -0.00019 0.00012 -0.00067 -0.00055 2.14958 A84 3.13981 0.00017 0.00028 0.00470 0.00498 3.14479 A85 3.14594 -0.00028 -0.00226 -0.00400 -0.00626 3.13967 D1 0.00506 -0.00023 -0.00216 -0.00391 -0.00607 -0.00102 D2 3.12327 0.00005 0.00514 -0.00220 0.00296 3.12623 D3 0.00063 0.00021 0.00130 0.00387 0.00517 0.00580 D4 -3.12513 0.00008 0.00150 0.00123 0.00273 -3.12240 D5 1.25380 -0.00036 -0.01645 0.00101 -0.01544 1.23836 D6 -0.85445 0.00043 -0.01425 0.00139 -0.01286 -0.86731 D7 -2.95644 -0.00014 -0.01640 0.00175 -0.01465 -2.97109 D8 0.00712 0.00008 0.00061 0.00136 0.00197 0.00908 D9 3.06928 0.00005 -0.00237 0.00278 0.00040 3.06967 D10 -0.00985 -0.00003 -0.00002 -0.00120 -0.00122 -0.01107 D11 -3.12902 -0.00017 -0.00250 -0.00217 -0.00467 -3.13369 D12 -3.06337 -0.00000 0.00352 -0.00282 0.00069 -3.06267 D13 0.10065 -0.00014 0.00104 -0.00379 -0.00276 0.09789 D14 -1.55621 0.00016 -0.00699 0.00900 0.00202 -1.55419 D15 2.57931 0.00026 -0.00548 0.00845 0.00296 2.58227 D16 0.54363 -0.00000 -0.00657 0.00747 0.00090 0.54453 D17 1.48871 0.00015 -0.01084 0.01090 0.00006 1.48877 D18 -0.65896 0.00024 -0.00933 0.01034 0.00101 -0.65795 D19 -2.69464 -0.00002 -0.01042 0.00937 -0.00105 -2.69569 D20 -0.00239 -0.00012 -0.00103 -0.00118 -0.00221 -0.00460 D21 3.12920 0.00001 -0.00040 0.00044 0.00004 3.12925 D22 -0.00321 0.00010 0.00102 0.00051 0.00154 -0.00168 D23 -3.13460 -0.00003 0.00037 -0.00114 -0.00076 -3.13536 D24 0.00769 -0.00004 -0.00055 0.00041 -0.00014 0.00754 D25 3.12574 0.00011 0.00204 0.00146 0.00350 3.12924 D26 -0.00926 0.00018 0.00239 0.00278 0.00517 -0.00409 D27 -3.12703 -0.00013 -0.00505 0.00099 -0.00405 -3.13108 D28 0.00986 -0.00002 -0.00136 0.00029 -0.00107 0.00878 D29 3.14055 0.00000 -0.00091 0.00011 -0.00080 3.13975 D30 1.01328 0.00021 -0.00134 -0.00743 -0.00877 1.00451 D31 3.13445 -0.00041 -0.00475 -0.00758 -0.01233 3.12212 D32 -1.02851 0.00006 -0.00303 -0.00670 -0.00972 -1.03823 D33 3.13810 0.00022 -0.00102 -0.00713 -0.00815 3.12995 D34 -1.02392 -0.00041 -0.00443 -0.00728 -0.01171 -1.03563 D35 1.09631 0.00006 -0.00271 -0.00639 -0.00910 1.08720 D36 -1.05773 0.00022 -0.00094 -0.00646 -0.00740 -1.06514 D37 1.06343 -0.00041 -0.00436 -0.00661 -0.01096 1.05247 D38 -3.09953 0.00006 -0.00263 -0.00573 -0.00835 -3.10788 D39 -1.04683 0.00027 0.01748 0.00496 0.02245 -1.02438 D40 1.09985 0.00011 0.01530 0.00230 0.01760 1.11745 D41 -3.12522 -0.00016 0.01474 0.00288 0.01762 -3.10760 D42 3.12610 0.00056 0.01867 0.00580 0.02448 -3.13261 D43 -1.01041 0.00040 0.01649 0.00315 0.01963 -0.99078 D44 1.04771 0.00013 0.01593 0.00372 0.01965 1.06736 D45 1.01545 0.00043 0.01902 0.00406 0.02308 1.03853 D46 -3.12106 0.00027 0.01684 0.00140 0.01823 -3.10282 D47 -1.06294 -0.00001 0.01628 0.00198 0.01826 -1.04468 D48 -0.02554 -0.00006 -0.00250 0.00971 0.00721 -0.01834 D49 -3.13579 0.00004 -0.00142 0.01326 0.01184 -3.12395 D50 2.04679 0.00026 -0.00118 0.00899 0.00782 2.05460 D51 -1.06346 0.00036 -0.00009 0.01255 0.01245 -1.05101 D52 -2.12832 -0.00001 -0.00136 0.00987 0.00852 -2.11981 D53 1.04462 0.00009 -0.00027 0.01342 0.01315 1.05777 D54 1.03092 -0.00065 -0.00489 -0.00392 -0.00881 1.02211 D55 3.12706 -0.00064 -0.00472 -0.00365 -0.00838 3.11869 D56 -1.06557 -0.00048 -0.00399 -0.00257 -0.00656 -1.07213 D57 -1.12357 0.00040 -0.00012 -0.00150 -0.00163 -1.12520 D58 0.97257 0.00040 0.00005 -0.00124 -0.00119 0.97138 D59 3.06313 0.00056 0.00078 -0.00016 0.00062 3.06375 D60 3.09790 -0.00006 -0.00199 -0.00271 -0.00471 3.09320 D61 -1.08914 -0.00005 -0.00182 -0.00245 -0.00427 -1.09341 D62 1.00141 0.00011 -0.00109 -0.00137 -0.00246 0.99896 D63 2.33283 -0.00026 0.00405 -0.00813 -0.00409 2.32874 D64 -0.83455 0.00006 0.01210 -0.00621 0.00589 -0.82866 D65 -1.79463 -0.00021 0.00117 -0.00954 -0.00837 -1.80300 D66 1.32118 0.00012 0.00922 -0.00761 0.00161 1.32279 D67 0.27670 0.00005 0.00375 -0.00806 -0.00431 0.27239 D68 -2.89067 0.00038 0.01180 -0.00614 0.00566 -2.88500 D69 -0.00593 -0.00015 -0.00028 -0.00322 -0.00350 -0.00943 D70 -3.13580 -0.00017 -0.00077 -0.00302 -0.00379 -3.13959 D71 3.11811 -0.00001 -0.00049 -0.00029 -0.00078 3.11733 D72 -0.01176 -0.00003 -0.00098 -0.00009 -0.00107 -0.01283 D73 3.00744 -0.00002 -0.00298 0.00093 -0.00205 3.00539 D74 -0.13679 -0.00001 -0.00296 0.00124 -0.00172 -0.13851 D75 -0.14647 -0.00001 -0.00246 0.00070 -0.00175 -0.14822 D76 2.99248 0.00001 -0.00243 0.00102 -0.00142 2.99106 D77 3.13590 -0.00001 -0.00058 0.00009 -0.00048 3.13541 D78 -0.01410 -0.00006 -0.00108 -0.00090 -0.00198 -0.01608 D79 -0.00309 -0.00002 -0.00060 -0.00021 -0.00082 -0.00390 D80 3.13010 -0.00008 -0.00110 -0.00121 -0.00231 3.12779 D81 -3.13701 0.00001 0.00047 0.00007 0.00054 -3.13647 D82 -0.00326 0.00003 0.00069 0.00035 0.00104 -0.00222 D83 0.00200 0.00003 0.00049 0.00037 0.00087 0.00286 D84 3.13575 0.00005 0.00071 0.00066 0.00137 3.13712 D85 0.00243 -0.00001 0.00016 -0.00020 -0.00003 0.00240 D86 3.13925 -0.00001 0.00008 -0.00031 -0.00023 3.13902 D87 -3.13087 0.00005 0.00066 0.00079 0.00145 -3.12942 D88 0.00595 0.00004 0.00058 0.00067 0.00125 0.00720 D89 3.13913 0.00003 0.00047 0.00037 0.00084 3.13997 D90 -0.00065 0.00003 0.00039 0.00046 0.00085 0.00020 D91 0.00231 0.00003 0.00055 0.00047 0.00103 0.00333 D92 -3.13748 0.00003 0.00047 0.00057 0.00104 -3.13644 D93 -3.14021 -0.00003 -0.00058 -0.00021 -0.00079 -3.14099 D94 0.00426 -0.00004 -0.00063 -0.00058 -0.00121 0.00305 D95 -0.00042 -0.00003 -0.00049 -0.00031 -0.00080 -0.00122 D96 -3.13914 -0.00004 -0.00055 -0.00068 -0.00122 -3.14036 D97 -0.00028 -0.00000 0.00005 -0.00012 -0.00007 -0.00034 D98 -3.13400 -0.00002 -0.00016 -0.00039 -0.00055 -3.13456 D99 3.13844 0.00001 0.00010 0.00025 0.00035 3.13879 D100 0.00471 -0.00001 -0.00011 -0.00002 -0.00013 0.00458 D101 -3.10882 -0.00001 0.00072 0.00071 0.00142 -3.10740 D102 0.03066 -0.00005 -0.00051 0.00002 -0.00049 0.03017 D103 0.00308 -0.00011 -0.00031 -0.00266 -0.00297 0.00011 D104 -3.14062 -0.00015 -0.00154 -0.00335 -0.00489 3.13767 D105 -0.01445 0.00001 -0.00306 0.00192 -0.00114 -0.01558 D106 3.10812 0.00001 -0.00113 -0.00028 -0.00142 3.10670 D107 -3.12578 0.00012 -0.00202 0.00539 0.00337 -3.12242 D108 -0.00322 0.00012 -0.00009 0.00318 0.00309 -0.00013 D109 3.13843 0.00006 0.00015 0.00135 0.00151 3.13994 D110 -0.00082 0.00003 0.00056 0.00037 0.00093 0.00011 D111 -0.00104 0.00010 0.00139 0.00205 0.00344 0.00240 D112 -3.14029 0.00007 0.00179 0.00107 0.00286 -3.13743 D113 -3.14075 0.00002 0.00003 0.00059 0.00062 -3.14013 D114 0.00133 -0.00003 -0.00001 -0.00092 -0.00093 0.00040 D115 -0.00151 0.00006 -0.00038 0.00158 0.00120 -0.00031 D116 3.14057 -0.00000 -0.00042 0.00006 -0.00035 3.14022 D117 0.00143 -0.00005 -0.00003 -0.00112 -0.00115 0.00028 D118 3.13937 -0.00005 0.00067 -0.00187 -0.00120 3.13817 D119 -3.14065 0.00001 0.00001 0.00041 0.00042 -3.14023 D120 -0.00272 0.00001 0.00071 -0.00034 0.00037 -0.00235 D121 3.12379 -0.00004 0.00217 -0.00346 -0.00129 3.12250 D122 0.00096 -0.00005 0.00027 -0.00130 -0.00103 -0.00007 D123 -0.01422 -0.00004 0.00148 -0.00273 -0.00125 -0.01547 D124 -3.13705 -0.00005 -0.00042 -0.00056 -0.00098 -3.13803 Item Value Threshold Converged? Maximum Force 0.002428 0.000002 NO RMS Force 0.000452 0.000001 NO Maximum Displacement 0.151299 0.000006 NO RMS Displacement 0.033816 0.000004 NO Predicted change in Energy=-9.369544D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.940585 8.018323 6.708040 2 9 0 -1.976502 10.841175 2.899614 3 9 0 2.354821 9.466665 -0.069973 4 8 0 1.122298 8.383442 4.431876 5 7 0 1.136448 11.197657 5.024447 6 7 0 2.240404 10.938413 5.774214 7 7 0 2.639745 12.635786 4.311328 8 7 0 -0.471020 7.346637 6.508688 9 7 0 3.677945 4.156628 12.064073 10 6 0 3.101670 11.830590 5.304602 11 6 0 1.398372 12.199600 4.160790 12 6 0 -0.051303 10.377644 5.146046 13 6 0 -0.027153 9.162904 4.182974 14 6 0 -1.321074 8.311831 4.389176 15 6 0 -1.331738 7.093837 3.465350 16 6 0 -1.447239 7.876698 5.819774 17 6 0 -2.175528 7.317854 8.069645 18 6 0 -0.860387 7.026656 7.792750 19 6 0 2.901030 4.645638 11.339422 20 6 0 0.102395 6.419365 8.712582 21 6 0 -0.208030 6.229964 10.069372 22 6 0 0.702745 5.648793 10.933442 23 6 0 1.959372 5.242279 10.454621 24 6 0 2.283177 5.428687 9.101736 25 6 0 1.362185 6.010570 8.246780 26 6 0 0.073155 9.649688 2.746696 27 6 0 1.177632 9.318150 1.959797 28 6 0 1.274520 9.803197 0.664695 29 6 0 0.307251 10.619856 0.099117 30 6 0 -0.798599 10.957834 0.871903 31 6 0 -0.894174 10.472306 2.166208 32 1 0 4.103873 11.904242 5.704214 33 1 0 0.660524 12.580209 3.467182 34 1 0 0.975870 7.948859 5.292082 35 1 0 -2.180056 8.945783 4.151920 36 1 0 -2.729393 7.149279 8.981878 37 1 0 -1.169719 6.548540 10.458376 38 1 0 0.452711 5.509864 11.979601 39 1 0 3.252582 5.114331 8.730148 40 1 0 1.610632 6.148287 7.200197 41 1 0 1.956709 8.685755 2.366313 42 1 0 0.418623 10.980692 -0.916673 43 1 0 -1.584962 11.595273 0.484562 44 1 0 -0.928072 11.001905 4.962423 45 1 0 -0.088755 10.026852 6.179307 46 1 0 -0.454586 6.468903 3.650061 47 1 0 -2.227472 6.491437 3.631260 48 1 0 -1.319700 7.404130 2.417323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.837568 0.000000 3 F 8.722413 5.428451 0.000000 4 O 4.671322 4.241561 4.791569 0.000000 5 N 5.437356 3.785823 5.516692 2.875960 0.000000 6 N 6.020100 5.104418 6.027740 3.095143 1.359440 7 N 7.629238 5.150078 5.414823 4.516593 2.199241 8 N 2.567032 5.244396 7.467174 2.815453 4.429140 9 N 9.349049 12.674513 13.310982 9.091080 10.275779 10 C 7.280924 5.705326 5.918782 4.069692 2.083552 11 C 6.542026 3.850410 5.126703 3.835722 1.348480 12 C 4.044029 2.994614 5.816027 2.421615 1.448433 13 C 4.021705 2.874643 4.884018 1.410939 2.490434 14 C 2.843605 3.007651 5.893205 2.444794 3.843302 15 C 3.736055 3.844259 5.632011 2.935906 5.036275 16 C 1.743318 4.194709 7.188378 2.964046 4.282143 17 C 1.711706 6.259603 9.560065 5.024390 5.940983 18 C 2.547003 6.303892 8.838191 4.131269 5.389629 19 C 8.182247 11.550124 12.398183 8.052904 9.269391 20 C 3.979269 7.593736 9.565183 4.818946 6.124024 21 C 4.686538 8.706101 10.947638 6.179693 7.206723 22 C 6.061563 9.933861 11.763530 7.065741 8.117525 23 C 6.764086 10.193963 11.347638 6.844052 8.101266 24 C 6.302673 9.268561 10.021509 5.646752 7.156835 25 C 4.991255 7.941899 9.060811 4.499062 6.110667 26 C 5.237960 2.375736 3.629479 2.354551 2.952110 27 C 6.418339 3.626489 2.351127 2.643467 3.595320 28 C 7.581220 4.079388 1.349089 4.028713 4.579413 29 C 7.809883 3.620399 2.356053 4.943546 5.027952 30 C 6.876724 2.347909 3.613139 4.794867 4.587543 31 C 5.553204 1.358448 4.070355 3.682766 3.580376 32 H 8.107553 6.779886 6.507088 4.785882 3.125213 33 H 6.654468 3.209404 5.007621 4.330903 2.136125 34 H 4.165139 4.775552 5.740808 0.974812 3.263755 35 H 2.823532 2.280837 6.217782 3.361569 4.102613 36 H 2.443395 7.154780 10.637458 6.087791 6.855314 37 H 4.400141 8.729977 11.479720 6.703649 7.514005 38 H 6.752495 10.806023 12.824451 8.103947 9.010697 39 H 7.132840 9.702330 9.858546 5.805200 7.430821 40 H 4.944980 7.306555 8.026258 3.591377 5.518593 41 H 6.578719 4.516680 2.589171 2.248151 3.748087 42 H 8.842859 4.507786 2.599624 5.987307 5.988260 43 H 7.305065 2.560165 4.512247 5.764235 5.307988 44 H 3.999894 2.319531 6.201561 3.367766 2.074706 45 H 3.527986 3.870802 6.733378 2.687184 2.050757 46 H 4.234635 4.690007 5.542382 2.600626 5.175079 47 H 3.508060 4.417977 6.599130 3.929584 5.950247 48 H 4.627608 3.532318 4.893138 3.313734 5.217337 6 7 8 9 10 6 N 0.000000 7 N 2.276090 0.000000 8 N 4.559839 6.517695 0.000000 9 N 9.360634 11.535989 7.632324 0.000000 10 C 1.326006 1.359526 5.858308 10.242667 0.000000 11 C 2.214214 1.324359 5.706006 11.504248 2.084633 12 C 2.441512 3.610776 3.349621 10.023344 3.475260 13 C 3.290333 4.380608 2.984090 10.045013 4.261939 14 C 4.636959 5.864362 2.479218 10.057831 5.725411 15 C 5.733395 6.870339 3.172798 10.376038 6.743499 16 C 4.793212 6.451958 1.307123 8.893689 6.049069 17 C 6.154503 8.098901 2.311442 7.759636 7.473892 18 C 5.384351 7.472186 1.379424 6.861321 6.705711 19 C 8.426564 10.644475 6.480904 1.169550 9.385246 20 C 5.798869 8.028267 2.458818 5.397873 7.063379 21 C 6.827350 9.071905 3.740935 4.835118 8.063756 22 C 7.547325 9.819493 4.882504 3.515209 8.697890 23 C 7.377746 9.636748 5.089746 2.592773 8.439987 24 C 6.436716 8.661260 4.241230 3.512685 7.488158 25 C 5.582874 7.811109 2.857740 4.834416 6.749433 26 C 3.940006 4.237008 4.444407 11.400954 4.524502 27 C 4.278378 4.321364 5.224684 11.618489 4.604563 28 C 5.322483 4.815114 6.575245 12.946274 5.383078 29 C 6.003773 5.219887 7.238941 14.010535 6.030898 30 C 5.767891 5.144646 6.702343 13.840540 5.968469 31 C 4.802140 4.665916 5.367122 12.599993 5.259394 32 H 2.100057 2.149176 6.507580 10.032685 1.081446 33 H 3.242516 2.152438 6.158038 12.408388 3.145987 34 H 3.281605 5.069284 1.984009 8.218399 4.425722 35 H 5.113011 6.072234 3.321510 10.947801 6.127595 36 H 7.024637 8.985735 3.354976 7.714264 8.332965 37 H 7.269202 9.452660 4.089642 5.639092 8.526793 38 H 8.436340 10.694125 5.844477 3.498645 9.566827 39 H 6.609235 8.744932 4.876811 3.494737 7.540907 40 H 5.037395 7.175812 2.499500 5.647812 6.172928 41 H 4.094965 4.455599 4.984614 10.840765 4.453590 42 H 6.934598 5.916478 8.314675 15.023010 6.828275 43 H 6.560893 5.794390 7.455325 14.734881 6.727011 44 H 3.271433 3.977790 3.995099 10.886076 4.128271 45 H 2.533777 4.211959 2.727301 9.125680 3.767942 46 H 5.634849 6.931278 2.990391 9.655052 6.643203 47 H 6.658060 7.867994 3.477942 10.556402 7.726991 48 H 6.036076 6.828959 4.178855 11.339424 6.890460 11 12 13 14 15 11 C 0.000000 12 C 2.528203 0.000000 13 C 3.354718 1.550382 0.000000 14 C 4.749978 2.540227 1.562395 0.000000 15 C 5.831463 3.904823 2.549111 1.528751 0.000000 16 C 5.434814 2.942325 2.519938 1.500623 2.483853 17 C 7.203010 4.735196 4.808944 3.906909 4.686332 18 C 6.712114 4.346122 4.276484 3.667182 4.353513 19 C 10.528679 8.940362 8.955149 8.920373 9.268820 20 C 7.470574 5.330269 5.297276 4.929456 5.481340 21 C 8.551515 6.439484 6.579099 6.151233 6.754414 22 C 9.448057 7.511629 7.645296 7.349492 7.873987 23 C 9.398475 7.654786 7.658403 7.548053 7.944154 24 C 8.428587 6.751996 6.593650 6.596315 6.899941 25 C 7.416246 5.539299 5.327475 5.232284 5.593993 26 C 3.202798 2.510436 1.519841 2.536036 3.003758 27 C 3.632609 3.575611 2.533402 3.627409 3.675758 28 C 4.240373 4.708535 3.805603 4.778393 4.687951 29 C 4.492586 5.065444 4.348842 5.136441 5.143017 30 C 4.145533 4.377599 3.844489 4.432327 4.684088 31 C 3.495379 3.098198 2.556092 3.129135 3.645996 32 H 3.128758 4.461786 5.185989 6.638132 7.595945 33 H 1.081839 2.859471 3.558543 4.795399 5.836899 34 H 4.418950 2.641099 1.926157 2.494583 3.064812 35 H 4.836585 2.751382 2.164047 1.093634 2.149588 36 H 8.110922 5.684022 5.863980 4.942449 5.691098 37 H 8.842463 6.643323 6.893550 6.321969 7.016125 38 H 10.333472 8.405165 8.623362 8.283230 8.842268 39 H 8.632390 7.173835 6.915519 7.070105 7.256207 40 H 6.775059 4.986885 4.568795 4.601920 4.847751 41 H 3.984845 3.823809 2.731965 3.869840 3.815229 42 H 5.312841 6.110733 5.432262 6.188813 6.113390 43 H 4.772856 5.056102 4.692701 5.108487 5.404827 44 H 2.736682 1.091853 2.191146 2.778410 4.204423 45 H 3.317648 1.091827 2.176131 2.768479 4.184872 46 H 6.044434 4.204624 2.779270 2.166444 1.092729 47 H 6.783087 4.704561 3.504644 2.170214 1.092132 48 H 5.781360 4.230431 2.807399 2.170744 1.093063 16 17 18 19 20 16 C 0.000000 17 C 2.429945 0.000000 18 C 2.227016 1.375159 0.000000 19 C 7.733932 6.603304 5.691783 0.000000 20 C 3.590755 2.531715 1.463504 4.228328 0.000000 21 C 4.722971 3.008896 2.498659 3.713405 1.404677 22 C 5.977925 4.389937 3.769063 2.450224 2.426195 23 C 6.326686 5.205143 4.268559 1.423227 2.805101 24 C 5.538956 4.951183 3.761509 2.449928 2.426663 25 C 4.155196 3.775683 2.485639 3.714232 1.403979 26 C 3.859910 6.231197 5.763199 10.337908 6.784367 27 C 4.885402 7.250870 6.589978 10.619785 7.426924 28 C 6.139561 8.538914 7.942051 11.966443 8.808671 29 C 6.582482 8.977568 8.571258 12.990898 9.585294 30 C 5.864773 8.182475 7.959655 12.771063 9.104161 31 C 4.515707 6.814911 6.597850 11.510930 7.763665 32 H 6.859250 8.127797 7.266134 9.267672 7.426034 33 H 5.665718 7.544417 7.201782 11.399537 8.110593 34 H 2.480952 4.247862 3.236609 7.154567 3.847353 35 H 2.112274 4.242493 4.322062 9.796370 5.691398 36 H 3.488833 1.080441 2.218613 6.597568 2.936719 37 H 4.832975 2.703614 2.725774 4.579114 2.163968 38 H 6.866963 5.046209 4.642694 2.674132 3.409301 39 H 6.179746 5.895435 4.631654 2.674242 3.409853 40 H 3.774062 4.056949 2.688603 4.588711 2.153037 41 H 4.916078 7.174575 6.335208 9.885897 6.989287 42 H 7.648264 10.044896 9.650095 14.018100 10.659656 43 H 6.504711 8.728034 8.649097 13.647328 9.865978 44 H 3.281997 4.978273 4.880362 9.784185 6.010426 45 H 2.568639 3.907258 3.492820 8.032625 4.412253 46 H 2.770362 4.818204 4.199719 8.585495 5.093309 47 H 2.705052 4.514967 4.412865 9.440565 5.590466 48 H 3.437479 5.717398 5.408204 10.248302 6.528584 21 22 23 24 25 21 C 0.000000 22 C 1.383434 0.000000 23 C 2.412793 1.404860 0.000000 24 C 2.790068 2.429271 1.403530 0.000000 25 C 2.415689 2.789964 2.412771 1.384834 0.000000 26 C 8.086728 9.133803 9.077179 7.942769 6.719799 27 C 8.787614 9.706493 9.454410 8.207158 7.106356 28 C 10.169263 11.092031 10.821906 9.557060 8.478190 29 C 10.906084 11.926881 11.784918 10.578264 9.420340 30 C 10.358329 11.474952 11.493583 10.382628 9.139651 31 C 8.996014 10.133155 10.207532 9.145229 7.872205 32 H 8.357305 8.834203 8.458546 7.535974 6.979747 33 H 9.201571 10.187804 10.215504 9.247998 8.154572 34 H 5.213321 6.098347 5.911400 4.751187 3.554777 35 H 6.802999 8.072777 8.400883 7.535987 6.158801 36 H 2.895696 4.223699 5.271635 5.301006 4.310225 37 H 1.085200 2.131046 3.390803 3.875182 3.404572 38 H 2.145716 1.084559 2.160369 3.411643 3.874507 39 H 3.874790 3.412011 2.159298 1.084732 2.147205 40 H 3.397995 3.874386 3.396137 2.141493 1.084448 41 H 8.369834 9.175579 8.790805 7.488724 6.487677 42 H 11.985629 12.997504 12.830028 11.604734 10.467153 43 H 11.070279 12.238191 12.341998 11.280292 10.006329 44 H 7.026436 8.183425 8.466101 7.648973 6.398883 45 H 5.437204 6.511196 6.735374 5.942202 4.744490 46 H 6.428487 7.420218 7.323512 6.188551 4.963925 47 H 6.752467 7.913159 8.102365 7.169484 5.866847 48 H 7.821019 8.927249 8.945618 7.846304 6.566360 26 27 28 29 30 26 C 0.000000 27 C 1.396065 0.000000 28 C 2.408645 1.386343 0.000000 29 C 2.829435 2.431899 1.386514 0.000000 30 C 2.446641 2.788829 2.382004 1.390802 0.000000 31 C 1.396207 2.380559 2.721301 2.395424 1.385676 32 H 5.484215 5.410307 6.149502 6.890653 6.948464 33 H 3.074420 3.630515 3.992833 3.913010 3.390666 34 H 3.191662 3.608295 4.994044 5.877769 5.633885 35 H 2.747199 4.027174 4.982971 5.041273 4.088434 36 H 7.278998 8.323368 9.604693 10.008474 9.165411 37 H 8.404276 9.241571 10.605813 11.228148 10.558412 38 H 10.125648 10.743605 12.129929 12.933642 12.434916 39 H 8.153522 8.234997 9.536757 10.652722 10.597671 40 H 5.870035 6.139814 7.495607 8.492295 8.305627 41 H 2.149799 1.082655 2.146990 3.406118 3.871347 42 H 3.912952 3.407965 2.149368 1.083714 2.163598 43 H 3.413489 3.872148 3.379441 2.163441 1.083849 44 H 2.782157 4.035441 4.975819 5.032269 4.092807 45 H 3.457064 4.462092 5.685023 6.121862 5.434993 46 H 3.348429 3.693147 4.797889 5.515434 5.290275 47 H 4.006231 4.730627 5.659701 5.995390 5.440996 48 H 2.662905 3.179539 3.944263 4.285084 3.910074 31 32 33 34 35 31 C 0.000000 32 H 6.288752 0.000000 33 H 2.924530 4.161477 0.000000 34 H 4.431246 5.059576 4.987896 0.000000 35 H 2.815461 7.116871 4.663348 3.500528 0.000000 36 H 7.801531 8.946858 8.449757 5.289886 5.182440 37 H 9.177795 8.893614 9.413161 5.766718 6.821945 38 H 11.078927 9.674686 11.067712 7.137598 8.944808 39 H 9.433388 7.482237 9.495100 5.003825 8.071788 40 H 7.093112 6.448662 7.497181 2.699238 5.611354 41 H 3.370363 5.109848 4.249563 3.172568 4.513185 42 H 3.389107 7.633489 4.672811 6.931896 6.048523 43 H 2.136861 7.726776 3.861131 6.554880 4.563272 44 H 2.846128 5.165746 2.692661 3.613137 2.540082 45 H 4.117293 4.618272 3.799562 2.497728 3.106855 46 H 4.292120 7.385256 6.214900 2.633004 3.060073 47 H 4.446502 8.583795 6.740963 3.891505 2.509413 48 H 3.107706 7.776233 5.640504 3.718954 2.475022 36 37 38 39 40 36 H 0.000000 37 H 2.230138 0.000000 38 H 4.669027 2.454640 0.000000 39 H 6.323639 4.959887 4.307513 0.000000 40 H 4.797102 4.301893 4.958939 2.470995 0.000000 41 H 8.251424 8.934412 10.235409 7.411663 5.470370 42 H 11.071181 12.310912 14.008748 11.640734 9.521377 43 H 9.658207 11.185656 13.165115 11.549638 9.218527 44 H 5.851794 7.077877 9.017199 8.144762 5.916947 45 H 4.807057 5.619392 7.371552 6.465615 4.355846 46 H 5.836603 6.846233 8.433516 6.433137 4.119634 47 H 5.414221 6.908807 8.822793 7.610919 5.252248 48 H 6.719045 8.087834 9.907919 8.124082 5.748032 41 42 43 44 45 41 H 0.000000 42 H 4.290740 0.000000 43 H 4.954767 2.521016 0.000000 44 H 4.519547 6.031402 4.564519 0.000000 45 H 4.530054 7.177756 6.093333 1.770873 0.000000 46 H 3.518066 6.478719 6.130074 4.742847 4.380631 47 H 4.891063 6.916569 6.030230 4.879012 4.854464 48 H 3.518526 5.189325 4.622944 4.424352 4.748307 46 47 48 46 H 0.000000 47 H 1.773129 0.000000 48 H 1.772771 1.769379 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2369365 0.0715125 0.0647040 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.7315026821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= 0.002544 0.000117 0.002538 Rot= 1.000000 0.000105 -0.000033 -0.000165 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= 40208763. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 44. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 3506 3428. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3270 2994. Error on total polarization charges = 0.00992 SCF Done: E(RM06L) = -1795.28878191 A.U. after 10 cycles NFock= 10 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 -0.000010687 0.000033257 -0.000215654 2 9 -0.000499145 -0.000043537 0.000205516 3 9 -0.000690442 0.000237965 0.000368607 4 8 -0.000747691 0.000082576 0.000271472 5 7 -0.000625423 -0.001078004 0.000388051 6 7 -0.000049952 0.000180487 -0.000287874 7 7 -0.000592462 -0.000476236 0.000201871 8 7 -0.000216088 -0.000091890 -0.000128434 9 7 -0.000469012 0.000157472 -0.000244627 10 6 0.000263150 0.000207106 -0.000149499 11 6 0.000526457 0.000710901 0.000088910 12 6 0.000641055 0.000244082 -0.000076126 13 6 0.000410775 -0.000003666 0.000304217 14 6 0.000417065 -0.000000737 0.000044507 15 6 0.000002235 -0.000032201 0.000067717 16 6 -0.000162155 0.000019940 0.000028305 17 6 0.000108302 0.000103325 0.000156385 18 6 0.000119431 -0.000131042 -0.000112291 19 6 0.000834792 -0.000272488 0.000391250 20 6 0.000126511 -0.000049329 0.000091577 21 6 0.000265142 -0.000098094 -0.000282916 22 6 0.000086584 0.000067348 -0.000486839 23 6 -0.000141450 -0.000019083 0.000077417 24 6 -0.000471873 0.000117442 0.000225782 25 6 -0.000152882 0.000051496 0.000080398 26 6 0.000074827 -0.000021330 -0.000186082 27 6 -0.000075469 -0.000144826 0.000021782 28 6 0.000722612 -0.000223715 -0.000495541 29 6 -0.000001570 -0.000014900 0.000013287 30 6 0.000021929 -0.000068989 0.000072812 31 6 0.000412524 0.000008444 -0.000200445 32 1 0.000043348 0.000017932 0.000015412 33 1 -0.000078268 -0.000023083 -0.000143022 34 1 0.000174620 0.000151805 -0.000179076 35 1 -0.000187321 0.000270905 -0.000177742 36 1 0.000030461 -0.000018335 0.000021918 37 1 -0.000134393 0.000104542 0.000010023 38 1 0.000109479 -0.000065078 0.000077663 39 1 0.000059994 -0.000028922 0.000092815 40 1 -0.000072904 0.000055290 -0.000034394 41 1 -0.000053028 0.000107478 0.000078565 42 1 0.000066711 -0.000032058 0.000001822 43 1 -0.000088763 0.000021376 0.000032285 44 1 -0.000041115 0.000082737 -0.000237532 45 1 -0.000005090 -0.000092355 0.000191039 46 1 0.000021576 0.000103573 -0.000009607 47 1 -0.000044755 -0.000100783 0.000018897 48 1 0.000072361 -0.000006800 0.000007402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001078004 RMS 0.000260176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812045 RMS 0.000151533 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= -9.66D-05 DEPred=-9.37D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.31D-02 DXNew= 7.1352D-01 2.4926D-01 Trust test= 1.03D+00 RLast= 8.31D-02 DXMaxT set to 4.24D-01 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00219 0.00385 0.00591 0.00618 0.00763 Eigenvalues --- 0.01066 0.01230 0.01299 0.01495 0.01586 Eigenvalues --- 0.01683 0.01731 0.01804 0.01812 0.01886 Eigenvalues --- 0.02033 0.02049 0.02063 0.02124 0.02133 Eigenvalues --- 0.02155 0.02172 0.02173 0.02174 0.02200 Eigenvalues --- 0.02204 0.02209 0.02217 0.02230 0.02236 Eigenvalues --- 0.02245 0.02254 0.02257 0.02325 0.02430 Eigenvalues --- 0.02458 0.02506 0.02516 0.04267 0.04473 Eigenvalues --- 0.04975 0.05337 0.05378 0.05594 0.05619 Eigenvalues --- 0.05889 0.06942 0.07283 0.09539 0.12502 Eigenvalues --- 0.15611 0.15872 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16026 0.16071 0.16297 Eigenvalues --- 0.17379 0.18742 0.20658 0.21742 0.21984 Eigenvalues --- 0.22375 0.22813 0.23239 0.23515 0.23685 Eigenvalues --- 0.23779 0.23905 0.24576 0.24934 0.24949 Eigenvalues --- 0.24986 0.24995 0.24999 0.25000 0.25163 Eigenvalues --- 0.26510 0.27583 0.29041 0.29527 0.29794 Eigenvalues --- 0.30154 0.32416 0.33366 0.34122 0.34438 Eigenvalues --- 0.34489 0.34505 0.34577 0.34777 0.35219 Eigenvalues --- 0.35392 0.35401 0.35432 0.35483 0.35532 Eigenvalues --- 0.35654 0.35672 0.35883 0.35936 0.36399 Eigenvalues --- 0.37551 0.38339 0.41419 0.41628 0.42277 Eigenvalues --- 0.43057 0.43095 0.43923 0.45141 0.45253 Eigenvalues --- 0.46400 0.46667 0.46699 0.46932 0.47167 Eigenvalues --- 0.47645 0.48009 0.48465 0.48856 0.51148 Eigenvalues --- 0.52063 0.52970 0.53522 0.55364 0.58353 Eigenvalues --- 0.62456 0.63986 1.22085 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-6.91101488D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.75731 0.20994 0.06855 0.05584 -0.09164 Iteration 1 RMS(Cart)= 0.02732668 RMS(Int)= 0.00013010 Iteration 2 RMS(Cart)= 0.00021757 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29439 -0.00012 -0.00030 -0.00083 -0.00113 3.29326 R2 3.23466 0.00025 -0.00069 0.00192 0.00124 3.23589 R3 2.56710 0.00050 -0.00071 0.00200 0.00129 2.56838 R4 2.54941 -0.00081 0.00141 -0.00316 -0.00175 2.54765 R5 2.66629 -0.00058 0.00114 -0.00252 -0.00138 2.66491 R6 1.84213 -0.00025 0.00058 -0.00100 -0.00042 1.84171 R7 2.56897 -0.00005 0.00055 -0.00121 -0.00066 2.56831 R8 2.54826 0.00034 -0.00104 0.00215 0.00112 2.54937 R9 2.73714 -0.00068 0.00142 -0.00393 -0.00251 2.73463 R10 2.50579 0.00011 0.00004 0.00021 0.00026 2.50605 R11 2.56913 -0.00023 0.00023 -0.00089 -0.00067 2.56847 R12 2.50268 -0.00052 0.00152 -0.00338 -0.00186 2.50082 R13 2.47010 -0.00017 0.00034 -0.00067 -0.00033 2.46978 R14 2.60673 -0.00017 0.00036 -0.00106 -0.00070 2.60603 R15 2.21013 -0.00053 0.00031 -0.00097 -0.00066 2.20947 R16 2.04364 0.00005 0.00018 -0.00020 -0.00001 2.04362 R17 2.04438 0.00014 -0.00023 0.00080 0.00057 2.04495 R18 2.92980 -0.00020 0.00042 -0.00215 -0.00173 2.92807 R19 2.06330 0.00012 -0.00058 0.00145 0.00087 2.06418 R20 2.06325 0.00021 -0.00038 0.00148 0.00109 2.06435 R21 2.95250 -0.00027 0.00021 -0.00247 -0.00225 2.95024 R22 2.87208 0.00002 0.00017 -0.00033 -0.00016 2.87192 R23 2.88892 -0.00003 -0.00005 0.00008 0.00003 2.88895 R24 2.83577 -0.00021 0.00053 -0.00212 -0.00159 2.83418 R25 2.06667 0.00034 -0.00040 0.00177 0.00137 2.06804 R26 2.06496 -0.00005 0.00012 -0.00027 -0.00015 2.06481 R27 2.06383 0.00010 -0.00027 0.00082 0.00056 2.06439 R28 2.06559 -0.00001 0.00005 -0.00023 -0.00018 2.06541 R29 2.59867 0.00003 -0.00006 0.00032 0.00026 2.59893 R30 2.04174 0.00001 0.00004 -0.00010 -0.00005 2.04168 R31 2.76562 0.00001 -0.00014 0.00028 0.00014 2.76576 R32 2.68951 0.00038 -0.00075 0.00234 0.00159 2.69110 R33 2.65445 -0.00030 0.00053 -0.00167 -0.00114 2.65331 R34 2.65313 -0.00034 0.00068 -0.00217 -0.00148 2.65165 R35 2.61431 0.00004 -0.00017 0.00053 0.00036 2.61467 R36 2.05073 0.00016 -0.00032 0.00100 0.00067 2.05141 R37 2.65480 -0.00026 0.00056 -0.00176 -0.00120 2.65360 R38 2.04952 0.00006 -0.00010 0.00030 0.00020 2.04972 R39 2.65229 -0.00024 0.00045 -0.00139 -0.00094 2.65135 R40 2.61696 0.00006 -0.00023 0.00069 0.00046 2.61742 R41 2.04985 0.00003 -0.00001 0.00002 0.00001 2.04985 R42 2.04931 0.00002 -0.00006 0.00019 0.00012 2.04943 R43 2.63818 -0.00008 0.00024 -0.00066 -0.00042 2.63776 R44 2.63845 -0.00005 -0.00002 -0.00005 -0.00007 2.63838 R45 2.61981 0.00008 -0.00009 0.00016 0.00008 2.61988 R46 2.04592 -0.00007 0.00003 -0.00031 -0.00028 2.04564 R47 2.62013 -0.00002 -0.00006 -0.00016 -0.00023 2.61991 R48 2.62823 0.00009 -0.00011 0.00052 0.00041 2.62865 R49 2.04792 -0.00001 -0.00000 -0.00006 -0.00006 2.04786 R50 2.61855 -0.00010 0.00012 -0.00044 -0.00032 2.61823 R51 2.04818 0.00006 -0.00014 0.00043 0.00029 2.04847 A1 1.55999 -0.00010 0.00047 -0.00131 -0.00084 1.55915 A2 1.85415 0.00019 -0.00211 0.00547 0.00336 1.85751 A3 1.91473 -0.00022 -0.00055 0.00076 0.00020 1.91493 A4 2.10790 0.00044 0.00130 0.00088 0.00217 2.11007 A5 2.25712 -0.00021 -0.00067 -0.00142 -0.00210 2.25502 A6 1.77605 0.00013 0.00161 -0.00278 -0.00117 1.77488 A7 1.77875 0.00028 0.00092 -0.00135 -0.00042 1.77833 A8 1.95397 0.00012 -0.00048 0.00099 0.00051 1.95448 A9 2.02256 -0.00019 -0.00177 0.00295 0.00119 2.02375 A10 2.11400 0.00011 0.00086 -0.00146 -0.00059 2.11341 A11 2.14660 0.00008 0.00090 -0.00149 -0.00059 2.14601 A12 1.93262 0.00001 -0.00021 0.00043 0.00022 1.93284 A13 2.14071 -0.00002 -0.00023 0.00059 0.00036 2.14106 A14 2.20968 0.00001 0.00041 -0.00093 -0.00052 2.20916 A15 1.95914 0.00013 -0.00031 0.00177 0.00145 1.96059 A16 1.89725 -0.00012 -0.00075 -0.00150 -0.00225 1.89500 A17 1.86447 0.00004 0.00090 0.00021 0.00111 1.86558 A18 1.93479 -0.00004 0.00070 -0.00138 -0.00068 1.93411 A19 1.91417 -0.00011 0.00019 -0.00170 -0.00151 1.91266 A20 1.89157 0.00009 -0.00075 0.00273 0.00198 1.89355 A21 1.91341 -0.00017 -0.00024 -0.00118 -0.00143 1.91198 A22 1.92887 0.00011 0.00032 -0.00075 -0.00043 1.92845 A23 1.86490 0.00009 0.00044 0.00091 0.00136 1.86626 A24 1.90913 0.00004 -0.00040 -0.00070 -0.00110 1.90803 A25 1.91464 0.00027 0.00010 0.00325 0.00335 1.91799 A26 1.93248 -0.00033 -0.00020 -0.00147 -0.00167 1.93081 A27 1.93908 0.00006 0.00026 -0.00001 0.00024 1.93932 A28 1.93200 0.00001 0.00072 -0.00355 -0.00283 1.92917 A29 1.88187 -0.00011 -0.00027 -0.00027 -0.00055 1.88132 A30 1.92249 -0.00014 0.00047 -0.00246 -0.00199 1.92050 A31 1.90209 0.00007 -0.00084 0.00330 0.00246 1.90455 A32 1.88480 0.00012 -0.00041 0.00327 0.00287 1.88767 A33 1.92613 -0.00013 0.00065 -0.00189 -0.00124 1.92489 A34 1.93198 0.00009 -0.00078 0.00205 0.00127 1.93325 A35 1.93174 0.00001 0.00014 -0.00009 0.00004 1.93178 A36 1.89361 0.00002 -0.00019 0.00022 0.00003 1.89363 A37 1.89186 -0.00000 0.00050 -0.00143 -0.00093 1.89093 A38 1.88732 0.00001 -0.00031 0.00114 0.00083 1.88815 A39 1.98685 0.00007 -0.00009 0.00082 0.00073 1.98759 A40 2.13437 0.00035 0.00016 0.00243 0.00259 2.13697 A41 2.16186 -0.00043 -0.00010 -0.00320 -0.00329 2.15857 A42 1.93257 -0.00000 -0.00033 0.00094 0.00061 1.93318 A43 2.10174 0.00004 -0.00025 0.00012 -0.00014 2.10161 A44 2.24878 -0.00004 0.00058 -0.00108 -0.00050 2.24828 A45 1.99135 -0.00009 0.00044 -0.00144 -0.00100 1.99035 A46 2.08935 0.00002 0.00001 0.00009 0.00010 2.08946 A47 2.20243 0.00007 -0.00045 0.00136 0.00091 2.20334 A48 2.11490 0.00007 -0.00046 0.00130 0.00084 2.11574 A49 2.09740 0.00004 -0.00002 0.00016 0.00014 2.09754 A50 2.07088 -0.00011 0.00048 -0.00146 -0.00098 2.06990 A51 2.11116 0.00005 -0.00028 0.00079 0.00050 2.11166 A52 2.09729 -0.00009 0.00058 -0.00143 -0.00085 2.09643 A53 2.07470 0.00003 -0.00029 0.00063 0.00034 2.07504 A54 2.09158 0.00017 -0.00055 0.00176 0.00120 2.09278 A55 2.09961 0.00006 -0.00055 0.00145 0.00089 2.10050 A56 2.09199 -0.00022 0.00111 -0.00321 -0.00210 2.08989 A57 2.09583 0.00019 -0.00039 0.00164 0.00124 2.09707 A58 2.09704 0.00013 -0.00078 0.00195 0.00116 2.09820 A59 2.09032 -0.00033 0.00118 -0.00358 -0.00241 2.08791 A60 2.09147 0.00023 -0.00090 0.00267 0.00177 2.09324 A61 2.09196 -0.00023 0.00111 -0.00319 -0.00207 2.08989 A62 2.09975 -0.00000 -0.00021 0.00051 0.00030 2.10005 A63 2.11095 -0.00002 0.00009 -0.00018 -0.00009 2.11086 A64 2.08149 -0.00009 0.00070 -0.00177 -0.00107 2.08042 A65 2.09072 0.00011 -0.00079 0.00195 0.00117 2.09188 A66 2.10461 0.00005 0.00059 -0.00082 -0.00023 2.10438 A67 2.13635 -0.00014 -0.00014 -0.00018 -0.00033 2.13602 A68 2.04170 0.00009 -0.00039 0.00105 0.00066 2.04237 A69 2.09296 -0.00003 -0.00001 -0.00029 -0.00029 2.09267 A70 2.09021 -0.00008 0.00043 -0.00094 -0.00051 2.08970 A71 2.10000 0.00010 -0.00041 0.00122 0.00080 2.10080 A72 2.06850 0.00014 -0.00051 0.00115 0.00063 2.06914 A73 2.07536 -0.00008 0.00015 -0.00071 -0.00056 2.07480 A74 2.13932 -0.00006 0.00036 -0.00044 -0.00007 2.13925 A75 2.06142 0.00004 -0.00030 0.00043 0.00012 2.06154 A76 2.10223 -0.00010 0.00066 -0.00129 -0.00064 2.10159 A77 2.11954 0.00006 -0.00036 0.00087 0.00051 2.12005 A78 2.08139 -0.00001 0.00002 -0.00001 0.00001 2.08140 A79 2.11908 0.00008 -0.00041 0.00101 0.00060 2.11969 A80 2.08270 -0.00006 0.00039 -0.00100 -0.00061 2.08210 A81 2.08005 0.00000 -0.00048 0.00079 0.00031 2.08036 A82 2.05341 0.00003 0.00016 0.00004 0.00020 2.05361 A83 2.14958 -0.00003 0.00032 -0.00074 -0.00043 2.14915 A84 3.14479 -0.00030 -0.00127 -0.01324 -0.01452 3.13027 A85 3.13967 0.00015 0.00115 0.00413 0.00528 3.14495 D1 -0.00102 0.00008 0.00141 -0.00021 0.00121 0.00019 D2 3.12623 0.00007 -0.00018 0.00419 0.00401 3.13024 D3 0.00580 -0.00009 -0.00129 -0.00064 -0.00193 0.00387 D4 -3.12240 -0.00002 -0.00091 0.00050 -0.00041 -3.12281 D5 1.23836 -0.00015 0.00973 -0.00904 0.00069 1.23905 D6 -0.86731 -0.00016 0.01018 -0.00694 0.00325 -0.86406 D7 -2.97109 0.00012 0.00997 -0.00529 0.00468 -2.96640 D8 0.00908 -0.00003 -0.00075 -0.00004 -0.00079 0.00829 D9 3.06967 -0.00001 -0.00003 0.00236 0.00234 3.07202 D10 -0.01107 0.00003 0.00073 0.00049 0.00122 -0.00985 D11 -3.13369 -0.00003 0.00211 -0.00404 -0.00193 -3.13562 D12 -3.06267 -0.00003 -0.00020 -0.00234 -0.00252 -3.06520 D13 0.09789 -0.00009 0.00118 -0.00686 -0.00568 0.09221 D14 -1.55419 0.00008 0.00043 0.01424 0.01466 -1.53953 D15 2.58227 0.00013 0.00028 0.01587 0.01615 2.59842 D16 0.54453 0.00005 0.00106 0.01332 0.01438 0.55891 D17 1.48877 0.00011 0.00134 0.01731 0.01865 1.50742 D18 -0.65795 0.00016 0.00119 0.01894 0.02014 -0.63781 D19 -2.69569 0.00008 0.00198 0.01639 0.01837 -2.67732 D20 -0.00460 0.00002 0.00057 -0.00045 0.00013 -0.00447 D21 3.12925 0.00000 0.00001 0.00055 0.00056 3.12980 D22 -0.00168 -0.00000 -0.00016 0.00073 0.00057 -0.00111 D23 -3.13536 0.00001 0.00042 -0.00028 0.00013 -3.13523 D24 0.00754 -0.00002 -0.00034 -0.00071 -0.00105 0.00649 D25 3.12924 0.00004 -0.00179 0.00406 0.00227 3.13151 D26 -0.00409 -0.00005 -0.00112 0.00100 -0.00012 -0.00421 D27 -3.13108 -0.00004 0.00051 -0.00353 -0.00302 -3.13410 D28 0.00878 -0.00002 0.00010 -0.00153 -0.00144 0.00735 D29 3.13975 -0.00000 0.00005 -0.00008 -0.00003 3.13972 D30 1.00451 0.00011 0.01000 0.00912 0.01912 1.02364 D31 3.12212 0.00017 0.00999 0.00702 0.01701 3.13913 D32 -1.03823 -0.00005 0.00955 0.00681 0.01636 -1.02187 D33 3.12995 0.00003 0.00932 0.00744 0.01676 -3.13648 D34 -1.03563 0.00008 0.00931 0.00533 0.01464 -1.02099 D35 1.08720 -0.00014 0.00887 0.00513 0.01399 1.10120 D36 -1.06514 0.00005 0.00895 0.00887 0.01782 -1.04732 D37 1.05247 0.00010 0.00893 0.00677 0.01570 1.06816 D38 -3.10788 -0.00011 0.00849 0.00656 0.01505 -3.09283 D39 -1.02438 0.00000 -0.00302 0.00325 0.00023 -1.02416 D40 1.11745 -0.00013 -0.00173 -0.00240 -0.00412 1.11332 D41 -3.10760 -0.00004 -0.00198 -0.00061 -0.00258 -3.11018 D42 -3.13261 0.00012 -0.00266 0.00564 0.00298 -3.12963 D43 -0.99078 -0.00001 -0.00137 -0.00001 -0.00137 -0.99215 D44 1.06736 0.00008 -0.00162 0.00179 0.00017 1.06753 D45 1.03853 -0.00003 -0.00240 0.00299 0.00059 1.03912 D46 -3.10282 -0.00016 -0.00110 -0.00266 -0.00376 -3.10658 D47 -1.04468 -0.00007 -0.00135 -0.00087 -0.00222 -1.04690 D48 -0.01834 -0.00007 -0.00110 -0.01197 -0.01308 -0.03141 D49 -3.12395 -0.00015 -0.00305 -0.01376 -0.01682 -3.14077 D50 2.05460 -0.00008 -0.00108 -0.01110 -0.01218 2.04242 D51 -1.05101 -0.00016 -0.00303 -0.01289 -0.01592 -1.06693 D52 -2.11981 -0.00007 -0.00165 -0.01079 -0.01244 -2.13224 D53 1.05777 -0.00014 -0.00360 -0.01258 -0.01618 1.04159 D54 1.02211 -0.00003 0.00260 -0.00916 -0.00656 1.01555 D55 3.11869 -0.00003 0.00228 -0.00879 -0.00651 3.11217 D56 -1.07213 0.00005 0.00147 -0.00608 -0.00462 -1.07675 D57 -1.12520 0.00001 0.00117 -0.00290 -0.00174 -1.12693 D58 0.97138 0.00002 0.00085 -0.00254 -0.00169 0.96969 D59 3.06375 0.00009 0.00004 0.00017 0.00020 3.06395 D60 3.09320 -0.00009 0.00189 -0.00743 -0.00554 3.08766 D61 -1.09341 -0.00008 0.00157 -0.00706 -0.00549 -1.09890 D62 0.99896 -0.00001 0.00076 -0.00435 -0.00360 0.99536 D63 2.32874 -0.00011 0.00241 -0.01910 -0.01669 2.31204 D64 -0.82866 -0.00012 0.00065 -0.01421 -0.01357 -0.84223 D65 -1.80300 -0.00012 0.00356 -0.02325 -0.01969 -1.82269 D66 1.32279 -0.00013 0.00180 -0.01837 -0.01657 1.30622 D67 0.27239 -0.00005 0.00257 -0.01871 -0.01614 0.25625 D68 -2.88500 -0.00006 0.00081 -0.01383 -0.01302 -2.89802 D69 -0.00943 0.00008 0.00097 0.00136 0.00232 -0.00711 D70 -3.13959 0.00006 0.00102 -0.00020 0.00082 -3.13877 D71 3.11733 0.00000 0.00053 0.00011 0.00064 3.11797 D72 -0.01283 -0.00002 0.00058 -0.00145 -0.00086 -0.01369 D73 3.00539 -0.00000 0.00125 -0.00051 0.00074 3.00613 D74 -0.13851 -0.00001 0.00121 -0.00058 0.00062 -0.13789 D75 -0.14822 0.00002 0.00120 0.00111 0.00232 -0.14590 D76 2.99106 0.00001 0.00115 0.00104 0.00220 2.99325 D77 3.13541 -0.00002 0.00029 -0.00100 -0.00071 3.13470 D78 -0.01608 -0.00003 0.00098 -0.00276 -0.00178 -0.01786 D79 -0.00390 -0.00001 0.00034 -0.00093 -0.00059 -0.00450 D80 3.12779 -0.00002 0.00103 -0.00269 -0.00166 3.12613 D81 -3.13647 0.00002 -0.00029 0.00109 0.00080 -3.13568 D82 -0.00222 0.00002 -0.00047 0.00144 0.00097 -0.00125 D83 0.00286 0.00001 -0.00034 0.00102 0.00068 0.00355 D84 3.13712 0.00001 -0.00052 0.00137 0.00085 3.13797 D85 0.00240 0.00000 -0.00001 0.00004 0.00003 0.00242 D86 3.13902 0.00000 0.00013 -0.00025 -0.00012 3.13890 D87 -3.12942 0.00002 -0.00070 0.00178 0.00109 -3.12834 D88 0.00720 0.00001 -0.00056 0.00150 0.00094 0.00814 D89 3.13997 0.00000 -0.00032 0.00074 0.00042 3.14039 D90 0.00020 0.00000 -0.00032 0.00078 0.00047 0.00067 D91 0.00333 0.00001 -0.00046 0.00101 0.00056 0.00389 D92 -3.13644 0.00001 -0.00045 0.00106 0.00061 -3.13584 D93 -3.14099 -0.00000 0.00032 -0.00065 -0.00033 -3.14132 D94 0.00305 -0.00001 0.00054 -0.00126 -0.00072 0.00233 D95 -0.00122 -0.00000 0.00031 -0.00069 -0.00038 -0.00160 D96 -3.14036 -0.00001 0.00053 -0.00130 -0.00077 -3.14113 D97 -0.00034 -0.00000 0.00002 -0.00022 -0.00020 -0.00054 D98 -3.13456 -0.00000 0.00019 -0.00056 -0.00036 -3.13492 D99 3.13879 0.00000 -0.00020 0.00039 0.00019 3.13898 D100 0.00458 0.00000 -0.00002 0.00005 0.00003 0.00460 D101 -3.10740 -0.00004 -0.00091 -0.00217 -0.00308 -3.11048 D102 0.03017 -0.00008 0.00029 -0.00526 -0.00497 0.02520 D103 0.00011 0.00003 0.00094 -0.00049 0.00045 0.00056 D104 3.13767 -0.00001 0.00214 -0.00359 -0.00145 3.13623 D105 -0.01558 -0.00009 0.00065 -0.00233 -0.00168 -0.01726 D106 3.10670 0.00006 0.00091 0.00325 0.00416 3.11086 D107 -3.12242 -0.00016 -0.00125 -0.00402 -0.00528 -3.12769 D108 -0.00013 -0.00001 -0.00099 0.00155 0.00056 0.00043 D109 3.13994 -0.00001 -0.00056 0.00075 0.00019 3.14013 D110 0.00011 -0.00002 -0.00028 -0.00065 -0.00093 -0.00082 D111 0.00240 0.00003 -0.00177 0.00387 0.00210 0.00449 D112 -3.13743 0.00002 -0.00149 0.00247 0.00098 -3.13645 D113 -3.14013 -0.00002 -0.00011 -0.00063 -0.00074 -3.14087 D114 0.00040 0.00000 0.00047 -0.00070 -0.00022 0.00017 D115 -0.00031 -0.00001 -0.00040 0.00078 0.00038 0.00007 D116 3.14022 0.00001 0.00019 0.00071 0.00090 3.14112 D117 0.00028 0.00002 0.00037 0.00025 0.00061 0.00089 D118 3.13817 0.00005 0.00041 0.00135 0.00176 3.13993 D119 -3.14023 -0.00000 -0.00022 0.00031 0.00009 -3.14015 D120 -0.00235 0.00003 -0.00018 0.00142 0.00124 -0.00111 D121 3.12250 0.00013 0.00059 0.00406 0.00465 3.12714 D122 -0.00007 -0.00001 0.00034 -0.00144 -0.00111 -0.00117 D123 -0.01547 0.00010 0.00055 0.00297 0.00352 -0.01195 D124 -3.13803 -0.00004 0.00030 -0.00253 -0.00223 -3.14026 Item Value Threshold Converged? Maximum Force 0.000812 0.000002 NO RMS Force 0.000152 0.000001 NO Maximum Displacement 0.102885 0.000006 NO RMS Displacement 0.027361 0.000004 NO Predicted change in Energy=-3.470142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.931879 8.055983 6.722401 2 9 0 -1.986314 10.808482 2.880232 3 9 0 2.385843 9.468582 -0.045129 4 8 0 1.122259 8.387420 4.450610 5 7 0 1.126107 11.214790 5.019816 6 7 0 2.245481 10.960346 5.747409 7 7 0 2.598506 12.679758 4.297381 8 7 0 -0.474196 7.346486 6.508646 9 7 0 3.656704 4.102183 12.052407 10 6 0 3.086860 11.868875 5.272744 11 6 0 1.360770 12.230841 4.163917 12 6 0 -0.050926 10.383355 5.151807 13 6 0 -0.023642 9.167518 4.191680 14 6 0 -1.319011 8.320019 4.394451 15 6 0 -1.326572 7.097466 3.476606 16 6 0 -1.447149 7.889163 5.825288 17 6 0 -2.166629 7.349405 8.081562 18 6 0 -0.858330 7.035805 7.796164 19 6 0 2.894997 4.604407 11.321241 20 6 0 0.102269 6.416622 8.710452 21 6 0 -0.199832 6.234276 10.069462 22 6 0 0.708784 5.640988 10.927855 23 6 0 1.955311 5.214339 10.442070 24 6 0 2.270151 5.394469 9.086736 25 6 0 1.351903 5.988677 8.236923 26 6 0 0.082971 9.646691 2.753390 27 6 0 1.197084 9.322078 1.977664 28 6 0 1.297356 9.797395 0.679173 29 6 0 0.323735 10.596276 0.099568 30 6 0 -0.792264 10.926578 0.861399 31 6 0 -0.890709 10.451871 2.159319 32 1 0 4.095084 11.950175 5.655345 33 1 0 0.607012 12.609669 3.486152 34 1 0 0.971758 7.953395 5.310144 35 1 0 -2.176007 8.955839 4.151733 36 1 0 -2.716128 7.192561 8.998480 37 1 0 -1.153620 6.569188 10.465133 38 1 0 0.465575 5.507505 11.976439 39 1 0 3.232370 5.065190 8.709427 40 1 0 1.594142 6.121659 7.188207 41 1 0 1.981215 8.704304 2.396366 42 1 0 0.438148 10.948949 -0.918712 43 1 0 -1.585178 11.548976 0.462686 44 1 0 -0.934461 11.000019 4.972245 45 1 0 -0.077473 10.032724 6.186073 46 1 0 -0.447710 6.476367 3.665619 47 1 0 -2.220827 6.492808 3.644216 48 1 0 -1.312899 7.402538 2.427167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.820021 0.000000 3 F 8.721988 5.428520 0.000000 4 O 4.659068 4.241562 4.793457 0.000000 5 N 5.417020 3.798693 5.503622 2.884100 0.000000 6 N 6.015895 5.113889 5.983190 3.092453 1.359092 7 N 7.605601 5.150782 5.405023 4.541690 2.199091 8 N 2.566960 5.238063 7.458894 2.804947 4.443125 9 N 9.351520 12.686484 13.295251 9.087023 10.317482 10 C 7.270824 5.708384 5.876445 4.081188 2.082391 11 C 6.511691 3.856673 5.137794 3.861472 1.349070 12 C 4.022849 3.014385 5.812297 2.419048 1.447105 13 C 4.012219 2.874845 4.883320 1.410209 2.489790 14 C 2.844365 2.988411 5.895338 2.442845 3.840492 15 C 3.745790 3.816092 5.639755 2.934184 5.034827 16 C 1.742718 4.181683 7.186667 2.956324 4.281381 17 C 1.712361 6.249124 9.552959 5.007800 5.929384 18 C 2.548203 6.298558 8.827737 4.116106 5.395370 19 C 8.186281 11.557179 12.373917 8.041105 9.302370 20 C 3.980692 7.592238 9.549313 4.803194 6.139336 21 C 4.688871 8.706314 10.929382 6.160799 7.215438 22 C 6.064032 9.936337 11.741780 7.047592 8.133041 23 C 6.767237 10.198638 11.325426 6.830813 8.129810 24 C 6.303559 9.270907 10.000137 5.636406 7.191996 25 C 4.991825 7.941558 9.042740 4.488080 6.141092 26 C 5.231894 2.376507 3.628588 2.355088 2.946820 27 C 6.415907 3.627402 2.350809 2.644740 3.583586 28 C 7.578888 4.080373 1.348161 4.030189 4.569411 29 C 7.804743 3.621249 2.354766 4.944517 5.023465 30 C 6.868013 2.348486 3.612189 4.795326 4.588643 31 C 5.543318 1.359131 4.069674 3.682936 3.582183 32 H 8.104415 6.781454 6.447885 4.793986 3.124021 33 H 6.613101 3.215082 5.049813 4.361542 2.137118 34 H 4.152514 4.775582 5.742332 0.974591 3.277927 35 H 2.826555 2.254991 6.219891 3.360206 4.093945 36 H 2.443887 7.144262 10.630017 6.069928 6.838923 37 H 4.402364 8.729015 11.462979 6.682819 7.512007 38 H 6.755912 10.809861 12.802174 8.084754 9.022417 39 H 7.133798 9.705646 9.836093 5.798905 7.474433 40 H 4.944032 7.303740 8.009359 3.584799 5.555264 41 H 6.578251 4.516965 2.590124 2.249031 3.730448 42 H 8.838152 4.508849 2.597720 5.988243 5.984152 43 H 7.293739 2.560033 4.511644 5.764477 5.313209 44 H 3.964854 2.349383 6.208363 3.365691 2.072277 45 H 3.513230 3.895389 6.724140 2.675484 2.050863 46 H 4.243842 4.663834 5.545451 2.594828 5.173335 47 H 3.524817 4.389044 6.609683 3.926328 5.949064 48 H 4.636498 3.501315 4.905250 3.315766 5.215730 6 7 8 9 10 6 N 0.000000 7 N 2.276749 0.000000 8 N 4.586514 6.540258 0.000000 9 N 9.422257 11.611847 7.636957 0.000000 10 C 1.326142 1.359174 5.887324 10.325215 0.000000 11 C 2.214570 1.323377 5.720296 11.557450 2.083243 12 C 2.441546 3.608739 3.353020 10.040812 3.473773 13 C 3.283816 4.384365 2.981190 10.049557 4.259255 14 C 4.637610 5.862054 2.476147 10.059432 5.725162 15 C 5.730440 6.873273 3.159402 10.360941 6.743207 16 C 4.803514 6.453806 1.306949 8.897614 6.058107 17 C 6.160671 8.089449 2.310498 7.760365 7.477581 18 C 5.406761 7.486348 1.379052 6.863474 6.729840 19 C 8.478646 10.706718 6.483172 1.169201 9.454821 20 C 5.832530 8.058117 2.458639 5.399935 7.103005 21 C 6.855321 9.093505 3.740547 4.832263 8.096885 22 C 7.582481 9.852843 4.882374 3.510380 8.741974 23 C 7.425673 9.690375 5.091205 2.593225 8.502069 24 C 6.490816 8.724744 4.241268 3.519622 7.558537 25 C 5.631487 7.864131 2.857485 4.840339 6.809784 26 C 3.919985 4.232176 4.438843 11.401090 4.506506 27 C 4.241938 4.314984 5.217849 11.610232 4.573290 28 C 5.285680 4.805459 6.567200 12.936476 5.347359 29 C 5.976936 5.209329 7.230084 14.005437 6.001343 30 C 5.753445 5.135847 6.693999 13.842121 5.949411 31 C 4.792560 4.659335 5.360369 12.604392 5.246177 32 H 2.099825 2.148512 6.542200 10.134374 1.081438 33 H 3.243167 2.151523 6.164867 12.452255 3.144890 34 H 3.294741 5.100049 1.973710 8.215770 4.450398 35 H 5.110165 6.056794 3.322833 10.954412 6.118841 36 H 7.027320 8.969671 3.353986 7.712969 8.332089 37 H 7.286499 9.458259 4.088960 5.634250 8.545716 38 H 8.467724 10.721872 5.844807 3.487694 9.606128 39 H 6.670859 8.823241 4.877128 3.504705 7.623785 40 H 5.090484 7.237008 2.498004 5.656225 6.239207 41 H 4.048340 4.449622 4.978310 10.827091 4.417071 42 H 6.906790 5.905122 8.305165 15.016232 6.796768 43 H 6.553529 5.786775 7.446398 14.739528 6.713191 44 H 3.273299 3.969738 3.990072 10.898973 4.125074 45 H 2.539493 4.211271 2.734469 9.139435 3.770760 46 H 5.629671 6.939784 2.973317 9.634375 6.644936 47 H 6.658095 7.869621 3.461857 10.533667 7.728244 48 H 6.028604 6.829775 4.167138 11.324069 6.885009 11 12 13 14 15 11 C 0.000000 12 C 2.526266 0.000000 13 C 3.361743 1.549466 0.000000 14 C 4.746462 2.537515 1.561202 0.000000 15 C 5.834873 3.902645 2.548347 1.528768 0.000000 16 C 5.430905 2.936666 2.515798 1.499783 2.481456 17 C 7.184629 4.718528 4.798865 3.905808 4.687727 18 C 6.716102 4.341730 4.270037 3.665117 4.345300 19 C 10.570886 8.951906 8.953831 8.918747 9.250691 20 C 7.487319 5.331265 5.291747 4.926542 5.467931 21 C 8.559774 6.435864 6.571398 6.148872 6.743914 22 C 9.465839 7.511986 7.638647 7.346736 7.860351 23 C 9.433980 7.663588 7.655798 7.545867 7.926827 24 C 8.473317 6.764617 6.592341 6.592303 6.878238 25 C 7.453459 5.549690 5.325518 5.228147 5.573531 26 C 3.209390 2.512569 1.519753 2.533514 3.001400 27 C 3.642444 3.571977 2.532969 3.629837 3.683011 28 C 4.250779 4.708043 3.805192 4.778211 4.690442 29 C 4.501797 5.070584 4.348264 5.130884 5.135131 30 C 4.152503 4.387741 3.843935 4.421998 4.667643 31 C 3.500330 3.108845 2.555750 3.118342 3.630050 32 H 3.127235 4.460703 5.181640 6.639300 7.595395 33 H 1.082141 2.857230 3.569859 4.789120 5.841508 34 H 4.445414 2.641146 1.927662 2.494099 3.062155 35 H 4.820226 2.748440 2.163118 1.094359 2.151949 36 H 8.085689 5.664041 5.852800 4.941678 5.694822 37 H 8.836390 6.632890 6.883631 6.320280 7.010598 38 H 10.346019 8.403349 8.616119 8.281396 8.831020 39 H 8.689712 7.191631 6.916701 7.065974 7.231632 40 H 6.820769 5.001522 4.568770 4.596120 4.822732 41 H 3.993201 3.813301 2.730783 3.877049 3.832793 42 H 5.322367 6.116395 5.431653 6.182927 6.104669 43 H 4.779400 5.069562 4.692029 5.094682 5.382057 44 H 2.726977 1.092315 2.190190 2.768416 4.197690 45 H 3.315023 1.092406 2.174645 2.772126 4.185355 46 H 6.052509 4.198898 2.774683 2.165505 1.092651 47 H 6.784022 4.702941 3.504485 2.171365 1.092427 48 H 5.785959 4.231017 2.809064 2.170717 1.092968 16 17 18 19 20 16 C 0.000000 17 C 2.428943 0.000000 18 C 2.226944 1.375297 0.000000 19 C 7.736236 6.606859 5.694324 0.000000 20 C 3.590716 2.532486 1.463578 4.230800 0.000000 21 C 4.723078 3.010573 2.498790 3.715022 1.404073 22 C 5.978171 4.391819 3.769463 2.451281 2.426179 23 C 6.328198 5.207772 4.270261 1.424068 2.806732 24 C 5.538850 4.951481 3.761243 2.451050 2.426128 25 C 4.154819 3.775683 2.485131 3.716230 1.403194 26 C 3.855740 6.223153 5.756070 10.331514 6.776452 27 C 4.883587 7.243174 6.580784 10.603857 7.414225 28 C 6.136461 8.531542 7.932523 11.948774 8.795414 29 C 6.576348 8.969743 8.562232 12.978437 9.574229 30 C 5.856189 8.174092 7.951946 12.766128 9.096566 31 C 4.507375 6.806337 6.591251 11.509354 7.758002 32 H 6.872920 8.140187 7.298660 9.354298 7.476392 33 H 5.654583 7.515401 7.196624 11.432748 8.117999 34 H 2.473986 4.230252 3.220480 7.144778 3.831420 35 H 2.114194 4.245500 4.324891 9.800607 5.693864 36 H 3.487795 1.080412 2.218456 6.601399 2.937414 37 H 4.832872 2.704872 2.725495 4.580894 2.163201 38 H 6.867858 5.048877 4.643611 2.673380 3.409568 39 H 6.179885 5.895849 4.631544 2.673521 3.409384 40 H 3.772409 4.055717 2.686986 4.590888 2.151724 41 H 4.916873 7.166715 6.324929 9.863953 6.973637 42 H 7.641869 10.037256 9.640675 14.003777 10.647798 43 H 6.493904 8.719045 8.641581 13.645777 9.859725 44 H 3.266184 4.951067 4.867783 9.791749 6.004708 45 H 2.569247 3.893283 3.490510 8.041900 4.413727 46 H 2.767496 4.818446 4.188434 8.560752 5.075075 47 H 2.702861 4.519595 4.403399 9.416710 5.573987 48 H 3.435411 5.718728 5.400671 10.229393 6.515704 21 22 23 24 25 21 C 0.000000 22 C 1.383624 0.000000 23 C 2.413244 1.404224 0.000000 24 C 2.787802 2.426594 1.403033 0.000000 25 C 2.413794 2.788478 2.413788 1.385079 0.000000 26 C 8.077713 9.124647 9.070126 7.935768 6.712703 27 C 8.772861 9.689932 9.438993 8.192465 7.093226 28 C 10.154551 11.075090 10.805159 9.540398 8.463385 29 C 10.894950 11.914484 11.772621 10.564871 9.407637 30 C 10.351670 11.468397 11.487736 10.374910 9.131191 31 C 8.990872 10.128683 10.204682 9.140977 7.866809 32 H 8.402512 8.892256 8.535973 7.621161 7.051881 33 H 9.199815 10.195677 10.241758 9.283947 8.183044 34 H 5.194141 6.080712 5.899700 4.743055 3.545512 35 H 6.806738 8.076267 8.404459 7.536971 6.159462 36 H 2.897767 4.226096 5.274433 5.301311 4.310242 37 H 1.085557 2.131717 3.391401 3.873261 3.402875 38 H 2.146515 1.084664 2.158599 3.408762 3.873124 39 H 3.872527 3.409025 2.157585 1.084736 2.147613 40 H 3.395976 3.872967 3.397248 2.142476 1.084513 41 H 8.350713 9.153649 8.770056 7.469909 6.471690 42 H 11.973935 12.984177 12.816196 11.589541 10.452985 43 H 11.065955 12.234638 12.338995 11.274563 9.999107 44 H 7.016666 8.178555 8.470174 7.656419 6.403056 45 H 5.433589 6.510764 6.742592 5.953032 4.754305 46 H 6.413209 7.401041 7.299829 6.160015 4.936929 47 H 6.740553 7.896811 8.079940 7.141167 5.840506 48 H 7.810789 8.913583 8.927937 7.824349 6.546253 26 27 28 29 30 26 C 0.000000 27 C 1.395841 0.000000 28 C 2.408281 1.386383 0.000000 29 C 2.828860 2.431782 1.386394 0.000000 30 C 2.446176 2.788901 2.382177 1.391020 0.000000 31 C 1.396170 2.380822 2.721543 2.395475 1.385508 32 H 5.461174 5.369417 6.101150 6.850020 6.922126 33 H 3.096901 3.664966 4.032938 3.950056 3.417615 34 H 3.192833 3.609639 4.995222 5.878338 5.634085 35 H 2.745109 4.029697 4.983085 5.035850 4.077359 36 H 7.270410 8.315043 9.597087 10.000834 9.157304 37 H 8.394710 9.227207 10.592149 11.218063 10.552209 38 H 10.116515 10.726676 12.112937 12.921910 12.429506 39 H 8.147591 8.220713 9.519613 10.638738 10.589857 40 H 5.863198 6.127813 7.481086 8.478498 8.295220 41 H 2.149160 1.082505 2.147385 3.406182 3.871280 42 H 3.912334 3.407592 2.148849 1.083681 2.164073 43 H 3.413025 3.872366 3.379927 2.164126 1.084005 44 H 2.791054 4.040605 4.985758 5.048668 4.113960 45 H 3.458045 4.454236 5.680799 6.125691 5.446287 46 H 3.341368 3.694944 4.795137 5.503226 5.271313 47 H 4.006000 4.739650 5.664749 5.989805 5.426157 48 H 2.662912 3.191661 3.950222 4.277411 3.891214 31 32 33 34 35 31 C 0.000000 32 H 6.270984 0.000000 33 H 2.942744 4.160166 0.000000 34 H 4.431576 5.084149 5.014067 0.000000 35 H 2.803537 7.110097 4.640977 3.500748 0.000000 36 H 7.792906 8.955671 8.412733 5.270977 5.185734 37 H 9.172290 8.924010 9.396457 5.745187 6.826448 38 H 11.075293 9.728183 11.070037 7.118854 8.949580 39 H 9.429742 7.581207 9.544332 5.000722 8.072191 40 H 7.086250 6.525026 7.534846 2.696245 5.609525 41 H 3.370183 5.062121 4.281115 3.173795 4.519633 42 H 3.389280 7.589062 4.710555 6.932296 6.042823 43 H 2.136467 7.706494 3.882282 6.554691 4.547803 44 H 2.866171 5.163888 2.678728 3.609676 2.528507 45 H 4.129381 4.622609 3.794567 2.488322 3.114814 46 H 4.274321 7.386376 6.225916 2.626969 3.061224 47 H 4.432642 8.585932 6.740745 3.886031 2.515175 48 H 3.090052 7.768424 5.649931 3.719497 2.476252 36 37 38 39 40 36 H 0.000000 37 H 2.231836 0.000000 38 H 4.672353 2.456219 0.000000 39 H 6.324071 4.957965 4.303971 0.000000 40 H 4.796076 4.299851 4.957622 2.472656 0.000000 41 H 8.242470 8.915768 10.212468 7.393462 5.457254 42 H 11.063933 12.300730 13.996249 11.624429 9.505850 43 H 9.649725 11.181837 13.163262 11.543699 9.208501 44 H 5.820794 7.060602 9.010357 8.157892 5.924754 45 H 4.789432 5.609325 7.368911 6.480646 4.369783 46 H 5.839354 6.836688 8.416799 6.401126 4.087004 47 H 5.422465 6.904323 8.809854 7.578378 5.220308 48 H 6.722745 8.082619 9.896601 8.098731 5.723551 41 42 43 44 45 41 H 0.000000 42 H 4.290598 0.000000 43 H 4.954840 2.522329 0.000000 44 H 4.517370 6.048970 4.589217 0.000000 45 H 4.512735 7.182151 6.109775 1.772982 0.000000 46 H 3.531909 6.465665 6.106061 4.733669 4.374635 47 H 4.909684 6.909968 6.007580 4.871689 4.856543 48 H 3.542136 5.180551 4.596333 4.422952 4.751160 46 47 48 46 H 0.000000 47 H 1.773322 0.000000 48 H 1.772034 1.770071 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2368725 0.0714017 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 3123.4409198213 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= -0.007634 0.006908 -0.008224 Rot= 1.000000 -0.000239 0.000110 0.000312 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= 40340667. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 52. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2784 416. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 52. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1280 224. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28879057 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000235984 -0.000072787 0.000197661 2 9 0.000241066 0.000353621 0.000122877 3 9 -0.000066393 0.000034938 0.000065323 4 8 0.000253706 0.000171342 -0.000648897 5 7 -0.000500944 -0.000266600 -0.000066290 6 7 0.000026243 0.000530748 -0.000521671 7 7 -0.000056538 -0.000271951 0.000312948 8 7 -0.000009042 -0.000318985 0.000202845 9 7 0.000468090 -0.000030535 -0.000194289 10 6 0.001057771 0.000001174 0.000303538 11 6 -0.000455871 0.000173463 -0.000188847 12 6 -0.000042857 0.000350819 -0.000050952 13 6 0.000507686 -0.000345723 0.000281268 14 6 -0.000440112 -0.000236441 0.000017037 15 6 -0.000069105 0.000014081 -0.000068754 16 6 -0.000255916 0.000065107 -0.000045155 17 6 -0.000019344 -0.000079160 0.000240221 18 6 -0.000258740 0.000201115 0.000037399 19 6 -0.001051254 0.000116311 0.000386931 20 6 -0.000151060 0.000064146 -0.000002556 21 6 -0.000108906 -0.000029388 0.000344034 22 6 -0.000298458 0.000079016 0.000306358 23 6 0.000544947 -0.000021183 -0.000447313 24 6 0.000059617 0.000073474 -0.000287432 25 6 0.000394182 -0.000172229 -0.000116664 26 6 -0.000017096 0.000078815 0.000098736 27 6 0.000013773 0.000153583 0.000076462 28 6 0.000270059 -0.000134798 -0.000223157 29 6 -0.000242031 0.000110451 0.000147342 30 6 -0.000001773 0.000065009 -0.000071482 31 6 0.000058166 -0.000197342 -0.000120546 32 1 0.000066566 0.000013967 0.000045891 33 1 -0.000068192 -0.000129236 0.000106806 34 1 -0.000149649 0.000088113 -0.000031342 35 1 0.000176177 -0.000438777 0.000128764 36 1 -0.000039518 -0.000047619 0.000032349 37 1 0.000084063 -0.000057657 0.000032195 38 1 -0.000097699 0.000036262 0.000007815 39 1 0.000045009 0.000015117 -0.000109354 40 1 0.000069891 -0.000050213 0.000006382 41 1 0.000010667 -0.000028650 0.000035659 42 1 0.000014017 0.000000026 -0.000015646 43 1 0.000032108 -0.000019678 0.000004318 44 1 -0.000072499 -0.000040339 -0.000150087 45 1 -0.000248232 0.000090462 -0.000111705 46 1 0.000026129 0.000026091 0.000031108 47 1 0.000092351 0.000101062 -0.000009950 48 1 -0.000027037 -0.000019020 -0.000090175 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057771 RMS 0.000237279 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001047294 RMS 0.000204626 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= -8.67D-06 DEPred=-3.47D-05 R= 2.50D-01 Trust test= 2.50D-01 RLast= 8.93D-02 DXMaxT set to 4.24D-01 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00117 0.00379 0.00426 0.00712 0.00789 Eigenvalues --- 0.01054 0.01235 0.01305 0.01495 0.01603 Eigenvalues --- 0.01689 0.01735 0.01804 0.01849 0.02010 Eigenvalues --- 0.02047 0.02051 0.02098 0.02125 0.02133 Eigenvalues --- 0.02155 0.02170 0.02173 0.02175 0.02201 Eigenvalues --- 0.02208 0.02217 0.02219 0.02230 0.02237 Eigenvalues --- 0.02245 0.02256 0.02260 0.02326 0.02432 Eigenvalues --- 0.02470 0.02511 0.03591 0.04289 0.04467 Eigenvalues --- 0.05011 0.05333 0.05410 0.05589 0.05627 Eigenvalues --- 0.05908 0.07114 0.07755 0.09522 0.12537 Eigenvalues --- 0.15524 0.15975 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16003 0.16061 0.16162 0.17155 Eigenvalues --- 0.18105 0.18786 0.20838 0.21494 0.21975 Eigenvalues --- 0.22379 0.22823 0.23290 0.23501 0.23665 Eigenvalues --- 0.23811 0.23942 0.24567 0.24922 0.24974 Eigenvalues --- 0.24993 0.24997 0.25000 0.25151 0.25394 Eigenvalues --- 0.26617 0.27643 0.29510 0.29577 0.29987 Eigenvalues --- 0.30770 0.33126 0.33969 0.34375 0.34454 Eigenvalues --- 0.34477 0.34564 0.34653 0.35153 0.35240 Eigenvalues --- 0.35393 0.35431 0.35470 0.35516 0.35544 Eigenvalues --- 0.35664 0.35690 0.35928 0.36277 0.37132 Eigenvalues --- 0.38023 0.39214 0.41439 0.41738 0.42267 Eigenvalues --- 0.43093 0.43251 0.43953 0.45151 0.46146 Eigenvalues --- 0.46601 0.46663 0.46785 0.46936 0.47168 Eigenvalues --- 0.47664 0.48019 0.48646 0.50222 0.51523 Eigenvalues --- 0.52054 0.52995 0.53632 0.55253 0.58502 Eigenvalues --- 0.63175 0.64544 1.22094 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-9.61874536D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19982 0.83169 -0.61555 -0.15159 -0.08647 RFO-DIIS coefs: -0.17790 Iteration 1 RMS(Cart)= 0.02572684 RMS(Int)= 0.00015301 Iteration 2 RMS(Cart)= 0.00024997 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29326 0.00014 -0.00177 0.00080 -0.00097 3.29229 R2 3.23589 -0.00011 0.00047 -0.00054 -0.00006 3.23583 R3 2.56838 -0.00004 0.00019 -0.00024 -0.00005 2.56834 R4 2.54765 -0.00010 0.00037 0.00010 0.00047 2.54812 R5 2.66491 -0.00018 0.00062 -0.00026 0.00036 2.66527 R6 1.84171 -0.00004 0.00051 -0.00010 0.00041 1.84212 R7 2.56831 0.00035 -0.00091 0.00100 0.00009 2.56841 R8 2.54937 -0.00013 0.00025 -0.00060 -0.00034 2.54903 R9 2.73463 0.00010 -0.00047 0.00067 0.00020 2.73483 R10 2.50605 0.00007 0.00016 0.00004 0.00020 2.50625 R11 2.56847 0.00005 -0.00024 0.00016 -0.00008 2.56839 R12 2.50082 0.00050 -0.00091 0.00135 0.00044 2.50126 R13 2.46978 0.00022 0.00020 0.00017 0.00037 2.47014 R14 2.60603 0.00022 -0.00040 0.00051 0.00011 2.60614 R15 2.20947 0.00020 -0.00023 0.00023 -0.00000 2.20947 R16 2.04362 0.00008 -0.00019 0.00032 0.00013 2.04375 R17 2.04495 -0.00007 0.00020 -0.00020 0.00000 2.04495 R18 2.92807 0.00014 -0.00150 0.00114 -0.00036 2.92771 R19 2.06418 0.00006 0.00065 -0.00053 0.00013 2.06430 R20 2.06435 -0.00013 0.00057 -0.00053 0.00004 2.06439 R21 2.95024 0.00105 -0.00197 0.00255 0.00058 2.95082 R22 2.87192 0.00004 -0.00052 0.00032 -0.00020 2.87171 R23 2.88895 -0.00002 0.00018 -0.00020 -0.00001 2.88894 R24 2.83418 0.00067 -0.00138 0.00179 0.00041 2.83459 R25 2.06804 -0.00042 0.00044 -0.00058 -0.00014 2.06790 R26 2.06481 0.00001 0.00002 0.00002 0.00003 2.06484 R27 2.06439 -0.00013 0.00037 -0.00040 -0.00003 2.06435 R28 2.06541 0.00008 -0.00024 0.00025 0.00000 2.06541 R29 2.59893 -0.00018 0.00031 -0.00035 -0.00004 2.59889 R30 2.04168 0.00006 -0.00012 0.00015 0.00003 2.04171 R31 2.76576 -0.00010 0.00018 -0.00025 -0.00008 2.76569 R32 2.69110 -0.00030 0.00082 -0.00086 -0.00004 2.69106 R33 2.65331 0.00027 -0.00056 0.00062 0.00006 2.65337 R34 2.65165 0.00041 -0.00098 0.00103 0.00005 2.65170 R35 2.61467 -0.00028 0.00045 -0.00053 -0.00008 2.61459 R36 2.05141 -0.00008 0.00024 -0.00026 -0.00002 2.05138 R37 2.65360 0.00033 -0.00084 0.00086 0.00002 2.65362 R38 2.04972 0.00003 -0.00001 0.00002 0.00001 2.04973 R39 2.65135 0.00025 -0.00049 0.00055 0.00006 2.65141 R40 2.61742 -0.00027 0.00051 -0.00057 -0.00006 2.61736 R41 2.04985 0.00007 -0.00016 0.00017 0.00002 2.04987 R42 2.04943 0.00000 0.00005 -0.00005 -0.00000 2.04943 R43 2.63776 0.00005 -0.00032 0.00027 -0.00005 2.63771 R44 2.63838 -0.00006 0.00011 -0.00018 -0.00007 2.63831 R45 2.61988 0.00011 -0.00026 0.00023 -0.00003 2.61986 R46 2.04564 0.00004 -0.00012 0.00008 -0.00005 2.04559 R47 2.61991 0.00014 -0.00044 0.00032 -0.00013 2.61978 R48 2.62865 -0.00012 0.00037 -0.00029 0.00008 2.62872 R49 2.04786 0.00002 -0.00010 0.00006 -0.00004 2.04782 R50 2.61823 -0.00001 -0.00012 0.00006 -0.00006 2.61817 R51 2.04847 -0.00004 0.00013 -0.00013 0.00000 2.04847 A1 1.55915 0.00038 -0.00072 0.00119 0.00047 1.55962 A2 1.85751 -0.00031 0.00231 -0.00303 -0.00073 1.85679 A3 1.91493 -0.00033 0.00148 -0.00179 -0.00032 1.91461 A4 2.11007 0.00045 0.00178 0.00095 0.00272 2.11279 A5 2.25502 -0.00012 -0.00296 0.00080 -0.00217 2.25285 A6 1.77488 0.00068 -0.00286 0.00363 0.00077 1.77565 A7 1.77833 0.00048 -0.00210 0.00262 0.00052 1.77885 A8 1.95448 0.00006 0.00006 0.00004 0.00011 1.95459 A9 2.02375 -0.00073 0.00309 -0.00398 -0.00089 2.02286 A10 2.11341 0.00035 -0.00171 0.00206 0.00036 2.11377 A11 2.14601 0.00037 -0.00137 0.00190 0.00053 2.14653 A12 1.93284 -0.00010 0.00040 -0.00046 -0.00006 1.93278 A13 2.14106 -0.00012 0.00070 -0.00083 -0.00014 2.14093 A14 2.20916 0.00022 -0.00108 0.00128 0.00020 2.20935 A15 1.96059 0.00001 0.00211 -0.00098 0.00113 1.96172 A16 1.89500 -0.00002 -0.00263 0.00025 -0.00238 1.89262 A17 1.86558 0.00015 0.00094 0.00106 0.00201 1.86759 A18 1.93411 -0.00009 0.00039 -0.00056 -0.00017 1.93394 A19 1.91266 -0.00002 -0.00206 0.00128 -0.00079 1.91187 A20 1.89355 -0.00003 0.00125 -0.00101 0.00024 1.89380 A21 1.91198 0.00042 -0.00189 0.00199 0.00010 1.91208 A22 1.92845 -0.00004 -0.00056 0.00174 0.00117 1.92961 A23 1.86626 -0.00027 0.00087 -0.00137 -0.00049 1.86576 A24 1.90803 -0.00008 -0.00152 0.00100 -0.00052 1.90750 A25 1.91799 -0.00048 0.00261 -0.00242 0.00019 1.91819 A26 1.93081 0.00045 0.00055 -0.00099 -0.00043 1.93038 A27 1.93932 -0.00032 0.00108 -0.00068 0.00037 1.93970 A28 1.92917 0.00056 -0.00317 0.00473 0.00156 1.93073 A29 1.88132 -0.00001 0.00034 -0.00131 -0.00096 1.88036 A30 1.92050 -0.00001 -0.00174 0.00134 -0.00041 1.92010 A31 1.90455 0.00007 0.00171 -0.00205 -0.00034 1.90421 A32 1.88767 -0.00029 0.00196 -0.00223 -0.00027 1.88740 A33 1.92489 -0.00007 0.00020 -0.00021 -0.00001 1.92488 A34 1.93325 -0.00005 0.00028 -0.00046 -0.00018 1.93306 A35 1.93178 0.00008 0.00001 0.00025 0.00026 1.93204 A36 1.89363 0.00005 -0.00044 0.00028 -0.00016 1.89347 A37 1.89093 0.00001 -0.00033 0.00035 0.00002 1.89095 A38 1.88815 -0.00002 0.00027 -0.00019 0.00008 1.88823 A39 1.98759 -0.00041 0.00094 -0.00118 -0.00025 1.98733 A40 2.13697 -0.00019 0.00251 -0.00122 0.00127 2.13824 A41 2.15857 0.00060 -0.00337 0.00235 -0.00104 2.15753 A42 1.93318 -0.00027 0.00080 -0.00108 -0.00028 1.93290 A43 2.10161 0.00013 -0.00081 0.00059 -0.00021 2.10140 A44 2.24828 0.00013 0.00005 0.00042 0.00048 2.24876 A45 1.99035 0.00024 -0.00108 0.00104 -0.00005 1.99030 A46 2.08946 -0.00008 0.00019 -0.00011 0.00009 2.08954 A47 2.20334 -0.00016 0.00089 -0.00093 -0.00004 2.20330 A48 2.11574 -0.00014 0.00070 -0.00080 -0.00010 2.11564 A49 2.09754 -0.00005 0.00003 -0.00001 0.00002 2.09757 A50 2.06990 0.00019 -0.00074 0.00081 0.00007 2.06997 A51 2.11166 -0.00008 0.00041 -0.00042 -0.00002 2.11164 A52 2.09643 0.00011 -0.00032 0.00056 0.00024 2.09668 A53 2.07504 -0.00003 -0.00009 -0.00013 -0.00022 2.07482 A54 2.09278 -0.00016 0.00061 -0.00067 -0.00006 2.09272 A55 2.10050 -0.00003 0.00036 -0.00047 -0.00011 2.10039 A56 2.08989 0.00018 -0.00097 0.00115 0.00018 2.09007 A57 2.09707 -0.00037 0.00063 -0.00083 -0.00020 2.09687 A58 2.09820 0.00007 0.00065 -0.00056 0.00009 2.09830 A59 2.08791 0.00029 -0.00128 0.00139 0.00011 2.08802 A60 2.09324 -0.00016 0.00088 -0.00093 -0.00005 2.09319 A61 2.08989 0.00018 -0.00095 0.00112 0.00017 2.09006 A62 2.10005 -0.00002 0.00007 -0.00019 -0.00012 2.09994 A63 2.11086 -0.00009 0.00013 -0.00017 -0.00004 2.11082 A64 2.08042 0.00013 -0.00053 0.00079 0.00027 2.08068 A65 2.09188 -0.00004 0.00040 -0.00062 -0.00022 2.09166 A66 2.10438 -0.00004 -0.00066 0.00067 0.00000 2.10438 A67 2.13602 0.00010 0.00027 -0.00028 -0.00002 2.13600 A68 2.04237 -0.00006 0.00037 -0.00036 0.00001 2.04237 A69 2.09267 0.00004 -0.00036 0.00022 -0.00015 2.09252 A70 2.08970 -0.00005 0.00028 -0.00017 0.00010 2.08980 A71 2.10080 0.00001 0.00010 -0.00004 0.00005 2.10085 A72 2.06914 0.00004 -0.00023 0.00006 -0.00017 2.06896 A73 2.07480 0.00007 -0.00032 0.00024 -0.00007 2.07473 A74 2.13925 -0.00011 0.00055 -0.00030 0.00025 2.13949 A75 2.06154 0.00006 -0.00037 0.00019 -0.00018 2.06136 A76 2.10159 -0.00004 0.00036 -0.00008 0.00028 2.10187 A77 2.12005 -0.00001 0.00001 -0.00011 -0.00010 2.11996 A78 2.08140 -0.00002 0.00017 -0.00016 0.00001 2.08141 A79 2.11969 -0.00000 -0.00004 -0.00006 -0.00010 2.11959 A80 2.08210 0.00002 -0.00014 0.00023 0.00009 2.08219 A81 2.08036 -0.00004 0.00020 -0.00044 -0.00025 2.08011 A82 2.05361 -0.00005 0.00013 0.00002 0.00015 2.05376 A83 2.14915 0.00009 -0.00035 0.00041 0.00007 2.14921 A84 3.13027 0.00100 0.00271 0.01148 0.01418 3.14445 A85 3.14495 -0.00020 -0.00422 0.00288 -0.00134 3.14361 D1 0.00019 0.00002 -0.00388 0.00555 0.00166 0.00185 D2 3.13024 0.00001 -0.00056 0.00080 0.00025 3.13049 D3 0.00387 0.00000 0.00352 -0.00491 -0.00139 0.00248 D4 -3.12281 0.00002 0.00048 -0.00112 -0.00064 -3.12345 D5 1.23905 0.00022 0.01627 -0.00371 0.01256 1.25161 D6 -0.86406 0.00008 0.01974 -0.00734 0.01241 -0.85165 D7 -2.96640 -0.00028 0.01886 -0.00630 0.01256 -2.95384 D8 0.00829 -0.00003 0.00060 -0.00192 -0.00133 0.00697 D9 3.07202 -0.00004 0.00369 -0.00242 0.00131 3.07333 D10 -0.00985 0.00001 0.00005 0.00104 0.00110 -0.00875 D11 -3.13562 0.00002 -0.00012 0.00133 0.00121 -3.13442 D12 -3.06520 -0.00001 -0.00375 0.00161 -0.00211 -3.06731 D13 0.09221 -0.00000 -0.00392 0.00190 -0.00200 0.09021 D14 -1.53953 0.00003 0.01498 -0.00324 0.01173 -1.52780 D15 2.59842 0.00015 0.01493 -0.00205 0.01287 2.61129 D16 0.55891 0.00011 0.01429 -0.00155 0.01274 0.57165 D17 1.50742 0.00002 0.01908 -0.00398 0.01510 1.52252 D18 -0.63781 0.00014 0.01902 -0.00279 0.01624 -0.62157 D19 -2.67732 0.00010 0.01839 -0.00229 0.01610 -2.66122 D20 -0.00447 0.00005 -0.00111 0.00230 0.00121 -0.00327 D21 3.12980 -0.00001 0.00064 -0.00039 0.00025 3.13006 D22 -0.00111 -0.00004 0.00115 -0.00174 -0.00059 -0.00170 D23 -3.13523 0.00002 -0.00063 0.00101 0.00038 -3.13485 D24 0.00649 0.00002 -0.00068 0.00036 -0.00032 0.00617 D25 3.13151 0.00001 -0.00049 0.00003 -0.00044 3.13107 D26 -0.00421 -0.00003 0.00309 -0.00454 -0.00145 -0.00566 D27 -3.13410 -0.00002 -0.00034 0.00030 -0.00004 -3.13414 D28 0.00735 0.00004 -0.00030 0.00065 0.00035 0.00769 D29 3.13972 0.00001 -0.00018 0.00041 0.00023 3.13995 D30 1.02364 -0.00007 0.01623 0.00216 0.01838 1.04202 D31 3.13913 0.00009 0.01338 0.00618 0.01955 -3.12451 D32 -1.02187 0.00030 0.01475 0.00406 0.01881 -1.00306 D33 -3.13648 -0.00015 0.01460 0.00139 0.01599 -3.12049 D34 -1.02099 0.00001 0.01175 0.00541 0.01716 -1.00383 D35 1.10120 0.00021 0.01312 0.00329 0.01642 1.11762 D36 -1.04732 -0.00025 0.01508 0.00060 0.01568 -1.03164 D37 1.06816 -0.00009 0.01223 0.00462 0.01686 1.08502 D38 -3.09283 0.00011 0.01360 0.00251 0.01611 -3.07672 D39 -1.02416 0.00015 0.00272 0.00031 0.00303 -1.02113 D40 1.11332 0.00030 -0.00099 0.00484 0.00385 1.11717 D41 -3.11018 0.00026 -0.00020 0.00403 0.00383 -3.10636 D42 -3.12963 -0.00030 0.00641 -0.00390 0.00250 -3.12713 D43 -0.99215 -0.00015 0.00269 0.00063 0.00333 -0.98882 D44 1.06753 -0.00019 0.00348 -0.00018 0.00331 1.07084 D45 1.03912 0.00007 0.00379 -0.00091 0.00288 1.04200 D46 -3.10658 0.00022 0.00008 0.00362 0.00370 -3.10288 D47 -1.04690 0.00017 0.00087 0.00281 0.00368 -1.04322 D48 -0.03141 0.00017 0.01085 0.00116 0.01201 -0.01940 D49 -3.14077 0.00029 0.01208 0.00026 0.01234 -3.12843 D50 2.04242 0.00025 0.01052 0.00143 0.01195 2.05437 D51 -1.06693 0.00037 0.01174 0.00053 0.01227 -1.05465 D52 -2.13224 0.00012 0.01069 0.00046 0.01115 -2.12110 D53 1.04159 0.00025 0.01191 -0.00044 0.01147 1.05306 D54 1.01555 0.00022 -0.00389 0.00425 0.00036 1.01591 D55 3.11217 0.00021 -0.00412 0.00416 0.00003 3.11220 D56 -1.07675 0.00020 -0.00360 0.00378 0.00018 -1.07657 D57 -1.12693 -0.00026 0.00063 -0.00222 -0.00159 -1.12853 D58 0.96969 -0.00027 0.00040 -0.00232 -0.00192 0.96777 D59 3.06395 -0.00028 0.00092 -0.00269 -0.00178 3.06218 D60 3.08766 0.00006 -0.00175 0.00094 -0.00082 3.08685 D61 -1.09890 0.00004 -0.00199 0.00084 -0.00114 -1.10005 D62 0.99536 0.00004 -0.00146 0.00047 -0.00100 0.99436 D63 2.31204 -0.00002 -0.00874 -0.00269 -0.01144 2.30061 D64 -0.84223 -0.00004 -0.00504 -0.00793 -0.01298 -0.85521 D65 -1.82269 -0.00006 -0.01077 0.00058 -0.01018 -1.83287 D66 1.30622 -0.00008 -0.00707 -0.00466 -0.01173 1.29450 D67 0.25625 -0.00015 -0.00854 -0.00247 -0.01100 0.24525 D68 -2.89802 -0.00017 -0.00483 -0.00771 -0.01254 -2.91056 D69 -0.00711 -0.00002 -0.00262 0.00353 0.00091 -0.00620 D70 -3.13877 0.00001 -0.00275 0.00378 0.00103 -3.13774 D71 3.11797 -0.00004 0.00074 -0.00066 0.00008 3.11805 D72 -0.01369 -0.00001 0.00060 -0.00040 0.00020 -0.01349 D73 3.00613 0.00000 0.00323 -0.00130 0.00193 3.00806 D74 -0.13789 -0.00000 0.00363 -0.00187 0.00176 -0.13613 D75 -0.14590 -0.00003 0.00336 -0.00156 0.00180 -0.14411 D76 2.99325 -0.00004 0.00376 -0.00213 0.00163 2.99489 D77 3.13470 -0.00000 0.00042 -0.00044 -0.00002 3.13468 D78 -0.01786 0.00000 0.00001 0.00009 0.00010 -0.01776 D79 -0.00450 0.00000 0.00003 0.00011 0.00014 -0.00436 D80 3.12613 0.00001 -0.00038 0.00064 0.00026 3.12640 D81 -3.13568 0.00000 -0.00020 0.00024 0.00004 -3.13564 D82 -0.00125 -0.00000 -0.00001 -0.00009 -0.00010 -0.00135 D83 0.00355 -0.00001 0.00019 -0.00031 -0.00012 0.00342 D84 3.13797 -0.00001 0.00038 -0.00065 -0.00026 3.13771 D85 0.00242 -0.00000 -0.00026 0.00016 -0.00010 0.00232 D86 3.13890 0.00001 -0.00018 0.00029 0.00010 3.13900 D87 -3.12834 -0.00001 0.00014 -0.00036 -0.00023 -3.12856 D88 0.00814 0.00000 0.00022 -0.00024 -0.00002 0.00811 D89 3.14039 0.00002 0.00015 0.00005 0.00020 3.14060 D90 0.00067 0.00001 0.00029 -0.00025 0.00004 0.00071 D91 0.00389 0.00001 0.00006 -0.00006 0.00000 0.00389 D92 -3.13584 -0.00000 0.00020 -0.00036 -0.00016 -3.13600 D93 -3.14132 -0.00002 0.00007 -0.00025 -0.00019 -3.14151 D94 0.00233 -0.00001 -0.00012 0.00010 -0.00002 0.00230 D95 -0.00160 -0.00001 -0.00008 0.00005 -0.00003 -0.00163 D96 -3.14113 0.00000 -0.00027 0.00040 0.00014 -3.14100 D97 -0.00054 0.00001 -0.00017 0.00023 0.00007 -0.00047 D98 -3.13492 0.00001 -0.00036 0.00056 0.00021 -3.13471 D99 3.13898 -0.00000 0.00002 -0.00012 -0.00010 3.13888 D100 0.00460 0.00000 -0.00017 0.00021 0.00004 0.00465 D101 -3.11048 0.00001 -0.00120 -0.00025 -0.00145 -3.11192 D102 0.02520 0.00006 -0.00033 0.00018 -0.00015 0.02504 D103 0.00056 -0.00011 -0.00236 0.00060 -0.00176 -0.00120 D104 3.13623 -0.00005 -0.00149 0.00103 -0.00046 3.13577 D105 -0.01726 0.00022 0.00302 0.00068 0.00370 -0.01356 D106 3.11086 -0.00005 0.00187 -0.00047 0.00139 3.11226 D107 -3.12769 0.00034 0.00422 -0.00021 0.00401 -3.12368 D108 0.00043 0.00007 0.00306 -0.00136 0.00171 0.00214 D109 3.14013 0.00003 0.00103 -0.00049 0.00055 3.14068 D110 -0.00082 0.00007 0.00012 0.00052 0.00064 -0.00018 D111 0.00449 -0.00002 0.00016 -0.00092 -0.00076 0.00374 D112 -3.13645 0.00001 -0.00076 0.00009 -0.00066 -3.13712 D113 -3.14087 0.00005 0.00066 0.00008 0.00074 -3.14013 D114 0.00017 -0.00001 -0.00042 0.00048 0.00006 0.00023 D115 0.00007 0.00002 0.00158 -0.00094 0.00065 0.00072 D116 3.14112 -0.00004 0.00050 -0.00053 -0.00003 3.14109 D117 0.00089 -0.00006 -0.00093 0.00020 -0.00073 0.00016 D118 3.13993 -0.00010 -0.00155 0.00027 -0.00128 3.13865 D119 -3.14015 0.00000 0.00016 -0.00021 -0.00005 -3.14019 D120 -0.00111 -0.00004 -0.00046 -0.00014 -0.00060 -0.00171 D121 3.12714 -0.00025 -0.00256 -0.00017 -0.00274 3.12441 D122 -0.00117 0.00001 -0.00143 0.00096 -0.00046 -0.00164 D123 -0.01195 -0.00020 -0.00196 -0.00024 -0.00220 -0.01415 D124 -3.14026 0.00006 -0.00082 0.00089 0.00008 -3.14019 Item Value Threshold Converged? Maximum Force 0.001047 0.000002 NO RMS Force 0.000205 0.000001 NO Maximum Displacement 0.137664 0.000006 NO RMS Displacement 0.025754 0.000004 NO Predicted change in Energy=-3.861219D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.921143 8.072625 6.728953 2 9 0 -1.963079 10.829644 2.893233 3 9 0 2.382459 9.444921 -0.050795 4 8 0 1.135600 8.391039 4.454984 5 7 0 1.119428 11.233260 5.005606 6 7 0 2.258857 10.991082 5.705834 7 7 0 2.551310 12.729371 4.265777 8 7 0 -0.470922 7.339848 6.514158 9 7 0 3.644249 4.062573 12.046761 10 6 0 3.075180 11.917356 5.221513 11 6 0 1.318058 12.261533 4.155486 12 6 0 -0.043114 10.384327 5.154693 13 6 0 -0.012683 9.167870 4.195756 14 6 0 -1.306915 8.318196 4.399053 15 6 0 -1.310905 7.092563 3.485314 16 6 0 -1.439233 7.891428 5.830963 17 6 0 -2.161304 7.362222 8.089112 18 6 0 -0.856539 7.035179 7.802733 19 6 0 2.875802 4.572052 11.327772 20 6 0 0.098856 6.407971 8.716939 21 6 0 -0.204489 6.228964 10.076145 22 6 0 0.699053 5.628068 10.934540 23 6 0 1.941546 5.190069 10.448492 24 6 0 2.257615 5.366671 9.092948 25 6 0 1.344447 5.968599 8.243146 26 6 0 0.092773 9.645733 2.757059 27 6 0 1.201081 9.311193 1.977293 28 6 0 1.299675 9.784000 0.677773 29 6 0 0.330574 10.590388 0.101155 30 6 0 -0.778893 10.931845 0.867667 31 6 0 -0.875806 10.459581 2.166557 32 1 0 4.090302 12.011566 5.582497 33 1 0 0.542925 12.634757 3.499054 34 1 0 0.980997 7.948419 5.309641 35 1 0 -2.164043 8.951980 4.151847 36 1 0 -2.711643 7.212689 9.006765 37 1 0 -1.155131 6.572321 10.472117 38 1 0 0.454820 5.497211 11.983224 39 1 0 3.216653 5.028536 8.715349 40 1 0 1.587659 6.098607 7.194284 41 1 0 1.981420 8.686794 2.393180 42 1 0 0.443485 10.940826 -0.918044 43 1 0 -1.567553 11.561479 0.471886 44 1 0 -0.936764 10.989404 4.985672 45 1 0 -0.052228 10.033870 6.189342 46 1 0 -0.431395 6.473486 3.678005 47 1 0 -2.204396 6.487030 3.653719 48 1 0 -1.296006 7.393863 2.434800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.819936 0.000000 3 F 8.716443 5.428485 0.000000 4 O 4.661490 4.241188 4.792429 0.000000 5 N 5.411632 3.758573 5.510045 2.895111 0.000000 6 N 6.032956 5.075581 5.961935 3.096216 1.359142 7 N 7.596069 5.086507 5.426686 4.567403 2.199087 8 N 2.566453 5.245598 7.461349 2.815335 4.468065 9 N 9.352218 12.689462 13.300852 9.091975 10.362015 10 C 7.280812 5.655798 5.864301 4.096883 2.083163 11 C 6.491572 3.795978 5.172916 3.886351 1.348889 12 C 4.013143 2.999795 5.819192 2.419124 1.447211 13 C 4.009462 2.874387 4.883304 1.410398 2.490656 14 C 2.845079 3.000902 5.889154 2.444241 3.840918 15 C 3.751611 3.839487 5.628374 2.934567 5.036187 16 C 1.742204 4.187814 7.184271 2.961874 4.289033 17 C 1.712326 6.249758 9.552042 5.013475 5.937690 18 C 2.547918 6.302823 8.830394 4.124851 5.417772 19 C 8.185824 11.563463 12.387899 8.052836 9.350205 20 C 3.980396 7.597257 9.555683 4.813694 6.172437 21 C 4.688603 8.709370 10.935703 6.169916 7.246110 22 C 6.063715 9.940118 11.750737 7.057565 8.169893 23 C 6.766820 10.204550 11.337249 6.842360 8.174415 24 C 6.303189 9.278728 10.012779 5.649462 7.240076 25 C 4.991490 7.949280 9.052721 4.501334 6.184574 26 C 5.228222 2.376282 3.628640 2.354718 2.937725 27 C 6.411323 3.627196 2.350888 2.643847 3.587714 28 C 7.573698 4.080098 1.348409 4.029217 4.567601 29 C 7.800032 3.621296 2.354870 4.943787 5.008913 30 C 6.864332 2.348544 3.612293 4.794770 4.562566 31 C 5.540435 1.359105 4.069702 3.682597 3.555241 32 H 8.123422 6.728485 6.421711 4.807262 3.124845 33 H 6.576098 3.147301 5.114720 4.390240 2.136878 34 H 4.154103 4.775779 5.739154 0.974809 3.301785 35 H 2.826295 2.269386 6.210948 3.360684 4.088316 36 H 2.443728 7.142687 10.628835 6.075236 6.844806 37 H 4.402384 8.730238 11.467261 6.690372 7.535299 38 H 6.755535 10.812447 12.810849 8.093955 9.057104 39 H 7.133358 9.714912 9.851174 5.812738 7.527228 40 H 4.943944 7.313650 8.020018 3.600467 5.601269 41 H 6.573527 4.516738 2.590098 2.248092 3.748638 42 H 8.833111 4.508851 2.597974 5.987476 5.969258 43 H 7.290762 2.560263 4.511719 5.764009 5.280361 44 H 3.935021 2.336054 6.226449 3.365684 2.070698 45 H 3.516865 3.892164 6.724126 2.667925 2.052449 46 H 4.250221 4.683805 5.536348 2.595415 5.179096 47 H 3.533398 4.415299 6.596346 3.927193 5.949967 48 H 4.641286 3.529835 4.890411 3.314846 5.213859 6 7 8 9 10 6 N 0.000000 7 N 2.276169 0.000000 8 N 4.629966 6.575414 0.000000 9 N 9.493730 11.698360 7.634452 0.000000 10 C 1.326248 1.359131 5.932904 10.421395 0.000000 11 C 2.214210 1.323612 5.743411 11.614919 2.083830 12 C 2.443558 3.608385 3.361550 10.052951 3.475399 13 C 3.280904 4.388993 2.987748 10.053631 4.259900 14 C 4.643998 5.861922 2.475827 10.055436 5.730021 15 C 5.733441 6.877458 3.152874 10.345664 6.747648 16 C 4.826943 6.463741 1.307143 8.895958 6.079429 17 C 6.195681 8.101415 2.310492 7.762417 7.509537 18 C 5.454525 7.519795 1.379111 6.863327 6.779142 19 C 8.555159 10.794393 6.483219 1.169199 9.554038 20 C 5.893833 8.110948 2.458716 5.399854 7.171460 21 C 6.917041 9.143856 3.740696 4.836255 8.165874 22 C 7.650769 9.916238 4.882500 3.515963 8.822687 23 C 7.499683 9.769282 5.091222 2.593243 8.594349 24 C 6.565557 8.808927 4.241285 3.514034 7.652967 25 C 5.700827 7.936248 2.857497 4.836270 6.892998 26 C 3.898353 4.222495 4.444171 11.405404 4.486485 27 C 4.224090 4.329460 5.221584 11.615131 4.563912 28 C 5.259132 4.807866 6.570562 12.941625 5.324396 29 C 5.940644 5.181794 7.234294 14.010364 5.959175 30 C 5.713080 5.086109 6.699265 13.846416 5.897548 31 C 4.757634 4.615604 5.366405 12.608372 5.202706 32 H 2.100189 2.148835 6.595279 10.255348 1.081508 33 H 3.242833 2.151843 6.176957 12.496553 3.145448 34 H 3.323807 5.139362 1.982243 8.220797 4.488411 35 H 5.112226 6.042865 3.323574 10.953184 6.114499 36 H 7.062454 8.978275 3.354115 7.717653 8.363572 37 H 7.341541 9.495559 4.089338 5.640247 8.604289 38 H 8.534799 10.782320 5.844912 3.497811 9.685314 39 H 6.747334 8.918758 4.877050 3.494886 7.725462 40 H 5.157741 7.312442 2.498201 5.649915 6.321581 41 H 4.044797 4.491528 4.981034 10.832361 4.430836 42 H 6.868322 5.874846 8.309079 15.021365 6.750821 43 H 6.508531 5.720369 7.452102 14.743616 6.651358 44 H 3.275763 3.963886 3.984036 10.900718 4.124610 45 H 2.547773 4.212392 2.745644 9.144927 3.776889 46 H 5.635443 6.955438 2.965790 9.615584 6.656892 47 H 6.664704 7.871352 3.451716 10.513220 7.734361 48 H 6.023013 6.828028 4.162312 11.308996 6.880045 11 12 13 14 15 11 C 0.000000 12 C 2.524897 0.000000 13 C 3.367974 1.549275 0.000000 14 C 4.743387 2.537141 1.561509 0.000000 15 C 5.837707 3.902541 2.548922 1.528760 0.000000 16 C 5.432099 2.936160 2.517588 1.500002 2.481274 17 C 7.182105 4.714941 4.799496 3.906457 4.689441 18 C 6.733948 4.346328 4.274429 3.665243 4.341641 19 C 10.629975 8.967135 8.962731 8.918288 9.240435 20 C 7.520472 5.340521 5.298167 4.926387 5.461317 21 C 8.588612 6.443119 6.576697 6.148952 6.738621 22 C 9.504820 7.521931 7.645128 7.346651 7.853384 23 C 9.486637 7.677468 7.664113 7.545422 7.917308 24 C 8.532317 6.780862 6.601959 6.591663 6.867212 25 C 7.504045 5.564398 5.334652 5.227560 5.563377 26 C 3.209257 2.512496 1.519646 2.533303 3.003222 27 C 3.669158 3.577082 2.532853 3.625053 3.675122 28 C 4.270012 4.712355 3.805011 4.773973 4.684148 29 C 4.495047 5.071523 4.348234 5.129927 5.136318 30 C 4.120076 4.384032 3.843808 4.425003 4.677093 31 C 3.466397 3.102901 2.555611 3.123367 3.642148 32 H 3.127968 4.462740 5.181134 6.646162 7.600513 33 H 1.082142 2.854648 3.579580 4.781694 5.844038 34 H 4.477571 2.646973 1.927486 2.490069 3.051798 35 H 4.803976 2.748756 2.162611 1.094287 2.151637 36 H 8.078628 5.658515 5.852600 4.942309 5.697624 37 H 8.853453 6.636488 6.887291 6.320857 7.007877 38 H 10.381461 8.411937 8.621889 8.281384 8.824818 39 H 8.758611 7.210330 6.927440 7.065051 7.218882 40 H 6.876673 5.018640 4.579589 4.595481 4.811037 41 H 4.040363 3.821820 2.730780 3.869435 3.817555 42 H 5.315059 6.117565 5.431612 6.181715 6.105454 43 H 4.731357 5.063426 4.691929 5.099947 5.396094 44 H 2.718776 1.092381 2.189950 2.759799 4.192425 45 H 3.313116 1.092429 2.173914 2.779013 4.188952 46 H 6.065482 4.198339 2.775445 2.165502 1.092668 47 H 6.782650 4.702445 3.504898 2.171212 1.092409 48 H 5.786908 4.232071 2.809801 2.170898 1.092970 16 17 18 19 20 16 C 0.000000 17 C 2.429132 0.000000 18 C 2.227234 1.375275 0.000000 19 C 7.736452 6.606542 5.694143 0.000000 20 C 3.590991 2.532406 1.463538 4.230659 0.000000 21 C 4.723341 3.010266 2.498711 3.714851 1.404103 22 C 5.978425 4.391513 3.769356 2.451130 2.426158 23 C 6.328395 5.207524 4.270101 1.424047 2.806612 24 C 5.539100 4.951440 3.761188 2.451125 2.426094 25 C 4.155090 3.775739 2.485136 3.716222 1.403220 26 C 3.856620 6.223029 5.759775 10.341403 6.782574 27 C 4.882394 7.242822 6.584056 10.615819 7.420676 28 C 6.135048 8.530612 7.935385 11.961232 8.801575 29 C 6.576268 8.968722 8.565223 12.989822 9.580085 30 C 5.857857 8.173282 7.955197 12.775663 9.102030 31 C 4.510070 6.806085 6.594951 11.518047 7.763569 32 H 6.900220 8.184260 7.359695 9.477846 7.560202 33 H 5.644990 7.495406 7.199682 11.477733 8.136116 34 H 2.476396 4.235935 3.228940 7.155979 3.841983 35 H 2.114131 4.246104 4.325813 9.801924 5.694977 36 H 3.487898 1.080425 2.218696 6.601483 2.937766 37 H 4.833329 2.704633 2.725621 4.580572 2.163365 38 H 6.868044 5.048413 4.643438 2.673330 3.409519 39 H 6.180058 5.895820 4.631456 2.673819 3.409327 40 H 3.772920 4.056127 2.687282 4.590796 2.151911 41 H 4.914450 7.166610 6.328120 9.877143 6.980473 42 H 7.641501 10.035945 9.643447 14.015614 10.653564 43 H 6.496572 8.718282 8.644897 13.654514 9.864911 44 H 3.250300 4.928214 4.855735 9.794912 5.998699 45 H 2.577261 3.898081 3.498870 8.050359 4.422523 46 H 2.767946 4.820820 4.184451 8.548213 5.067180 47 H 2.701518 4.521120 4.396760 9.400353 5.563039 48 H 3.435405 5.720226 5.397822 10.220154 6.510214 21 22 23 24 25 21 C 0.000000 22 C 1.383584 0.000000 23 C 2.413175 1.404235 0.000000 24 C 2.787863 2.426707 1.403064 0.000000 25 C 2.413893 2.788565 2.413750 1.385047 0.000000 26 C 8.082803 9.131287 9.079045 7.946094 6.721991 27 C 8.778792 9.697924 9.449507 8.204150 7.103127 28 C 10.160226 11.083041 10.815875 9.552257 8.473144 29 C 10.899942 11.921519 11.782447 10.576060 9.417053 30 C 10.355825 11.474158 11.496129 10.384931 9.140026 31 C 8.995019 10.134161 10.212526 9.150462 7.875492 32 H 8.489793 8.994108 8.650311 7.735414 7.150959 33 H 9.211457 10.217853 10.279797 9.330428 8.221102 34 H 5.203986 6.091224 5.910917 4.754849 3.557701 35 H 6.808229 8.077787 8.405688 7.537903 6.160260 36 H 2.897777 4.226131 5.274632 5.301767 4.310770 37 H 1.085545 2.131536 3.391252 3.873311 3.403040 38 H 2.146416 1.084672 2.158725 3.408931 3.873219 39 H 3.872597 3.409188 2.157725 1.084745 2.147522 40 H 3.396162 3.873054 3.397139 2.142311 1.084512 41 H 8.357456 9.162701 8.781613 7.482405 6.482007 42 H 11.978886 12.991322 12.826283 11.600958 10.462417 43 H 11.069574 12.239690 12.346713 11.284072 10.007624 44 H 7.007920 8.173668 8.471090 7.660868 6.404963 45 H 5.441299 6.518621 6.751141 5.962302 4.763952 46 H 6.406831 7.392560 7.288176 6.146334 4.924332 47 H 6.731551 7.885314 8.064731 7.123900 5.824594 48 H 7.806315 8.907517 8.919513 7.814644 6.537603 26 27 28 29 30 26 C 0.000000 27 C 1.395815 0.000000 28 C 2.408144 1.386369 0.000000 29 C 2.828912 2.431874 1.386328 0.000000 30 C 2.446157 2.788921 2.382027 1.391061 0.000000 31 C 1.396133 2.380773 2.721325 2.395485 1.385475 32 H 5.436957 5.351365 6.066792 6.797088 6.863270 33 H 3.112468 3.714162 4.081557 3.971177 3.401662 34 H 3.191472 3.606957 4.992506 5.876340 5.632866 35 H 2.742252 4.022659 4.975821 5.031461 4.077296 36 H 7.269339 8.314242 9.595542 9.998691 9.154920 37 H 8.397932 9.231208 10.595761 11.220920 10.554263 38 H 10.122423 10.734153 12.120379 12.928242 12.434344 39 H 8.159557 8.234385 9.533723 10.652135 10.601866 40 H 5.874160 6.138986 7.491994 8.489336 8.305831 41 H 2.149176 1.082481 2.147384 3.406221 3.871275 42 H 3.912370 3.407730 2.148939 1.083661 2.164036 43 H 3.413031 3.872386 3.379766 2.164104 1.084005 44 H 2.798592 4.054272 5.001265 5.062002 4.121432 45 H 3.457202 4.453583 5.680446 6.125542 5.445606 46 H 3.344555 3.689171 4.791399 5.506662 5.281640 47 H 4.007292 4.731128 5.657277 5.990353 5.436039 48 H 2.665235 3.181338 3.941758 4.278952 3.903924 31 32 33 34 35 31 C 0.000000 32 H 6.224109 0.000000 33 H 2.918858 4.160888 0.000000 34 H 4.430872 5.123611 5.043005 0.000000 35 H 2.806028 7.108070 4.616996 3.498414 0.000000 36 H 7.791088 9.001182 8.386054 5.276894 5.186061 37 H 9.174483 9.000464 9.394687 5.753942 6.828360 38 H 11.079830 9.829693 11.087537 7.128955 8.951220 39 H 9.440930 7.703294 9.602768 5.012257 8.072848 40 H 7.096815 6.619982 7.580728 2.709561 5.610119 41 H 3.370144 5.066876 4.344955 3.170455 4.510886 42 H 3.389231 7.530125 4.731811 6.930186 6.038087 43 H 2.136494 7.637555 3.843148 6.553868 4.550539 44 H 2.869118 5.164534 2.665839 3.609759 2.520432 45 H 4.128233 4.630345 3.788993 2.488078 3.127560 46 H 4.286132 7.398863 6.240399 2.613908 3.060969 47 H 4.444993 8.594411 6.735446 3.876140 2.515103 48 H 3.105986 7.761667 5.655198 3.709040 2.475776 36 37 38 39 40 36 H 0.000000 37 H 2.231604 0.000000 38 H 4.672115 2.455860 0.000000 39 H 6.324567 4.958025 4.304229 0.000000 40 H 4.796902 4.300174 4.957717 2.472310 0.000000 41 H 8.242410 8.920660 10.221198 7.408001 5.468487 42 H 11.061449 12.303462 14.002706 11.638208 9.516621 43 H 9.647025 11.183310 13.167242 11.555201 9.218946 44 H 5.795081 7.046942 9.003690 8.166598 5.930479 45 H 4.792642 5.616127 7.376140 6.489966 4.380117 46 H 5.843085 6.833266 8.409231 6.385216 4.072018 47 H 5.425770 6.899187 8.799535 7.558775 5.202514 48 H 6.725145 8.080423 9.891162 8.087284 5.713658 41 42 43 44 45 41 H 0.000000 42 H 4.290700 0.000000 43 H 4.954835 2.522179 0.000000 44 H 4.531978 6.063110 4.593412 0.000000 45 H 4.512336 7.182146 6.108937 1.773210 0.000000 46 H 3.517269 6.468864 6.120272 4.728521 4.373433 47 H 4.893769 6.910035 6.023261 4.863370 4.862230 48 H 3.523481 5.181538 4.614737 4.423112 4.755334 46 47 48 46 H 0.000000 47 H 1.773218 0.000000 48 H 1.772062 1.770108 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2372960 0.0710235 0.0647144 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.4428710942 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= -0.022296 0.004074 -0.002532 Rot= 1.000000 -0.000054 -0.000198 0.000575 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= 39814347. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3442. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3555 1029. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1275 224. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28883115 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000023091 0.000139836 0.000252412 2 9 0.000045008 0.000218388 0.000096455 3 9 -0.000204564 0.000073761 0.000148278 4 8 -0.000188785 -0.000234570 -0.000062976 5 7 -0.000295571 -0.000137833 0.000138172 6 7 0.000002731 0.000113460 -0.000379715 7 7 -0.000162544 -0.000167479 0.000084740 8 7 0.000181722 -0.000088562 -0.000002827 9 7 0.000070134 -0.000011174 0.000223766 10 6 0.000527607 -0.000013784 0.000234414 11 6 -0.000087683 0.000361461 -0.000227877 12 6 0.000007836 0.000383237 0.000157190 13 6 0.000538456 -0.000179119 0.000234487 14 6 -0.000502582 -0.000294830 -0.000072254 15 6 0.000005953 0.000034108 -0.000071922 16 6 0.000116325 -0.000122722 -0.000024226 17 6 -0.000107079 -0.000118333 0.000154700 18 6 -0.000179868 0.000245772 -0.000126494 19 6 -0.000181127 0.000068199 -0.000530257 20 6 -0.000148184 0.000060354 0.000029760 21 6 -0.000130444 0.000003130 0.000332581 22 6 -0.000292056 0.000096704 0.000175715 23 6 0.000072483 0.000011701 0.000114402 24 6 0.000155885 0.000003146 -0.000239683 25 6 0.000365283 -0.000179999 -0.000078507 26 6 -0.000037048 0.000125322 0.000034623 27 6 -0.000067810 0.000089549 0.000010516 28 6 0.000474917 -0.000188515 -0.000318693 29 6 -0.000311581 0.000141223 0.000198847 30 6 -0.000003909 0.000063938 -0.000108697 31 6 0.000150284 -0.000308300 -0.000224758 32 1 -0.000007246 -0.000003646 0.000017804 33 1 -0.000041154 -0.000100011 0.000155281 34 1 0.000041311 0.000236062 -0.000154095 35 1 0.000092420 -0.000261230 0.000054297 36 1 -0.000033153 -0.000067034 0.000015575 37 1 0.000077117 -0.000039467 0.000005126 38 1 -0.000083140 0.000032403 0.000000585 39 1 0.000047710 0.000008401 -0.000081359 40 1 0.000045779 -0.000010109 -0.000003429 41 1 0.000018233 -0.000017866 0.000021678 42 1 0.000028649 -0.000007320 -0.000025105 43 1 0.000028333 -0.000014268 0.000012492 44 1 0.000079236 -0.000127326 -0.000030524 45 1 -0.000225909 0.000071222 -0.000082772 46 1 0.000013097 0.000010869 0.000020784 47 1 0.000090177 0.000103039 -0.000008017 48 1 -0.000008340 -0.000001788 -0.000070492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538456 RMS 0.000172942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495610 RMS 0.000111442 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= -4.06D-05 DEPred=-3.86D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.06D-02 DXNew= 7.1352D-01 2.4166D-01 Trust test= 1.05D+00 RLast= 8.06D-02 DXMaxT set to 4.24D-01 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00063 0.00378 0.00404 0.00718 0.00781 Eigenvalues --- 0.01048 0.01241 0.01335 0.01498 0.01641 Eigenvalues --- 0.01702 0.01736 0.01804 0.01885 0.02040 Eigenvalues --- 0.02049 0.02073 0.02124 0.02133 0.02155 Eigenvalues --- 0.02157 0.02173 0.02174 0.02201 0.02208 Eigenvalues --- 0.02216 0.02219 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02260 0.02321 0.02428 0.02456 Eigenvalues --- 0.02504 0.02651 0.04084 0.04436 0.04896 Eigenvalues --- 0.05032 0.05402 0.05479 0.05612 0.05635 Eigenvalues --- 0.05901 0.07112 0.08193 0.09544 0.12539 Eigenvalues --- 0.15678 0.15981 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16013 0.16065 0.16300 0.17852 Eigenvalues --- 0.18189 0.18814 0.20898 0.21747 0.22034 Eigenvalues --- 0.22380 0.22880 0.23359 0.23508 0.23723 Eigenvalues --- 0.23883 0.24467 0.24667 0.24926 0.24982 Eigenvalues --- 0.24996 0.24999 0.25086 0.25331 0.25726 Eigenvalues --- 0.26660 0.28491 0.29562 0.29717 0.30173 Eigenvalues --- 0.30654 0.32900 0.33887 0.34428 0.34461 Eigenvalues --- 0.34517 0.34586 0.34640 0.35166 0.35329 Eigenvalues --- 0.35392 0.35435 0.35465 0.35524 0.35590 Eigenvalues --- 0.35679 0.35853 0.35935 0.36270 0.36871 Eigenvalues --- 0.38402 0.38933 0.41441 0.41962 0.42274 Eigenvalues --- 0.43130 0.43208 0.44253 0.45154 0.46376 Eigenvalues --- 0.46647 0.46669 0.46925 0.47005 0.47211 Eigenvalues --- 0.47762 0.48057 0.49143 0.50244 0.51396 Eigenvalues --- 0.52094 0.53239 0.53811 0.55413 0.58765 Eigenvalues --- 0.63058 0.65852 1.22509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.89505669D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.56786 0.04812 0.65234 -0.78022 -0.19985 RFO-DIIS coefs: -0.12232 -0.16593 Iteration 1 RMS(Cart)= 0.04231043 RMS(Int)= 0.00050378 Iteration 2 RMS(Cart)= 0.00076523 RMS(Int)= 0.00000854 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29229 0.00025 -0.00290 0.00129 -0.00160 3.29069 R2 3.23583 -0.00009 0.00125 -0.00087 0.00038 3.23621 R3 2.56834 0.00007 0.00097 -0.00042 0.00055 2.56889 R4 2.54812 -0.00026 -0.00053 0.00030 -0.00023 2.54789 R5 2.66527 -0.00016 -0.00007 -0.00002 -0.00008 2.66518 R6 1.84212 -0.00025 0.00044 -0.00022 0.00021 1.84234 R7 2.56841 0.00009 -0.00145 0.00106 -0.00039 2.56802 R8 2.54903 0.00008 0.00093 -0.00071 0.00022 2.54925 R9 2.73483 -0.00001 -0.00194 0.00116 -0.00078 2.73406 R10 2.50625 0.00001 0.00038 -0.00002 0.00036 2.50661 R11 2.56839 0.00012 -0.00066 0.00041 -0.00026 2.56813 R12 2.50126 0.00011 -0.00210 0.00168 -0.00042 2.50084 R13 2.47014 -0.00001 0.00018 0.00018 0.00036 2.47050 R14 2.60614 0.00005 -0.00080 0.00061 -0.00019 2.60595 R15 2.20947 0.00019 -0.00064 0.00042 -0.00022 2.20925 R16 2.04375 0.00000 -0.00022 0.00027 0.00005 2.04381 R17 2.04495 -0.00010 0.00055 -0.00046 0.00009 2.04504 R18 2.92771 0.00032 -0.00274 0.00210 -0.00064 2.92707 R19 2.06430 -0.00013 0.00138 -0.00102 0.00036 2.06466 R20 2.06439 -0.00010 0.00124 -0.00084 0.00041 2.06480 R21 2.95082 0.00050 -0.00286 0.00313 0.00027 2.95109 R22 2.87171 0.00021 -0.00085 0.00071 -0.00013 2.87158 R23 2.88894 -0.00005 0.00023 -0.00029 -0.00006 2.88888 R24 2.83459 0.00021 -0.00215 0.00200 -0.00015 2.83444 R25 2.06790 -0.00023 0.00111 -0.00094 0.00017 2.06807 R26 2.06484 0.00001 -0.00007 0.00005 -0.00002 2.06483 R27 2.06435 -0.00013 0.00072 -0.00066 0.00006 2.06442 R28 2.06541 0.00007 -0.00036 0.00034 -0.00002 2.06539 R29 2.59889 -0.00002 0.00046 -0.00033 0.00012 2.59901 R30 2.04171 0.00004 -0.00016 0.00019 0.00002 2.04173 R31 2.76569 -0.00007 0.00027 -0.00032 -0.00006 2.76563 R32 2.69106 -0.00029 0.00182 -0.00144 0.00038 2.69144 R33 2.65337 0.00022 -0.00126 0.00101 -0.00026 2.65311 R34 2.65170 0.00038 -0.00193 0.00164 -0.00030 2.65140 R35 2.61459 -0.00021 0.00068 -0.00072 -0.00004 2.61455 R36 2.05138 -0.00008 0.00064 -0.00048 0.00016 2.05155 R37 2.65362 0.00035 -0.00163 0.00140 -0.00023 2.65339 R38 2.04973 0.00002 0.00011 -0.00001 0.00010 2.04983 R39 2.65141 0.00018 -0.00107 0.00086 -0.00021 2.65119 R40 2.61736 -0.00023 0.00081 -0.00081 -0.00000 2.61736 R41 2.04987 0.00007 -0.00016 0.00023 0.00007 2.04994 R42 2.04943 0.00001 0.00013 -0.00006 0.00007 2.04950 R43 2.63771 0.00008 -0.00066 0.00043 -0.00022 2.63748 R44 2.63831 -0.00005 0.00007 -0.00022 -0.00015 2.63816 R45 2.61986 0.00012 -0.00025 0.00031 0.00005 2.61991 R46 2.04559 0.00003 -0.00029 0.00016 -0.00013 2.04547 R47 2.61978 0.00016 -0.00064 0.00049 -0.00015 2.61963 R48 2.62872 -0.00016 0.00067 -0.00051 0.00015 2.62888 R49 2.04782 0.00002 -0.00016 0.00010 -0.00005 2.04777 R50 2.61817 -0.00001 -0.00034 0.00011 -0.00023 2.61794 R51 2.04847 -0.00003 0.00032 -0.00022 0.00009 2.04856 A1 1.55962 0.00012 -0.00106 0.00131 0.00026 1.55988 A2 1.85679 -0.00011 0.00434 -0.00372 0.00062 1.85741 A3 1.91461 -0.00012 0.00180 -0.00179 0.00000 1.91461 A4 2.11279 0.00009 0.00391 0.00049 0.00438 2.11717 A5 2.25285 0.00003 -0.00516 0.00116 -0.00403 2.24881 A6 1.77565 0.00030 -0.00392 0.00389 -0.00003 1.77562 A7 1.77885 0.00023 -0.00263 0.00276 0.00013 1.77898 A8 1.95459 -0.00011 0.00052 -0.00044 0.00008 1.95467 A9 2.02286 -0.00033 0.00418 -0.00428 -0.00010 2.02275 A10 2.11377 0.00015 -0.00231 0.00215 -0.00017 2.11360 A11 2.14653 0.00018 -0.00185 0.00211 0.00027 2.14680 A12 1.93278 -0.00008 0.00058 -0.00058 0.00001 1.93279 A13 2.14093 -0.00011 0.00095 -0.00117 -0.00023 2.14070 A14 2.20935 0.00019 -0.00149 0.00172 0.00023 2.20958 A15 1.96172 0.00007 0.00374 -0.00079 0.00295 1.96467 A16 1.89262 -0.00003 -0.00493 0.00073 -0.00420 1.88842 A17 1.86759 0.00010 0.00229 0.00105 0.00335 1.87093 A18 1.93394 0.00002 -0.00018 0.00015 -0.00003 1.93391 A19 1.91187 -0.00011 -0.00346 0.00072 -0.00276 1.90910 A20 1.89380 -0.00004 0.00263 -0.00188 0.00075 1.89455 A21 1.91208 0.00016 -0.00256 0.00199 -0.00057 1.91151 A22 1.92961 -0.00010 -0.00024 0.00094 0.00068 1.93029 A23 1.86576 -0.00008 0.00105 -0.00139 -0.00033 1.86543 A24 1.90750 -0.00005 -0.00229 0.00105 -0.00125 1.90626 A25 1.91819 -0.00006 0.00435 -0.00163 0.00272 1.92091 A26 1.93038 0.00015 -0.00020 -0.00100 -0.00120 1.92918 A27 1.93970 -0.00015 0.00143 -0.00103 0.00038 1.94008 A28 1.93073 -0.00010 -0.00407 0.00382 -0.00026 1.93047 A29 1.88036 0.00013 -0.00028 -0.00066 -0.00093 1.87943 A30 1.92010 0.00026 -0.00317 0.00239 -0.00079 1.91931 A31 1.90421 -0.00006 0.00302 -0.00242 0.00060 1.90481 A32 1.88740 -0.00009 0.00334 -0.00230 0.00104 1.88844 A33 1.92488 -0.00003 -0.00051 0.00008 -0.00043 1.92444 A34 1.93306 -0.00006 0.00101 -0.00091 0.00010 1.93316 A35 1.93204 0.00004 0.00012 0.00030 0.00041 1.93245 A36 1.89347 0.00004 -0.00051 0.00030 -0.00021 1.89327 A37 1.89095 0.00001 -0.00092 0.00061 -0.00032 1.89063 A38 1.88823 0.00000 0.00080 -0.00034 0.00045 1.88868 A39 1.98733 -0.00009 0.00125 -0.00113 0.00011 1.98744 A40 2.13824 0.00001 0.00453 -0.00134 0.00317 2.14141 A41 2.15753 0.00008 -0.00567 0.00245 -0.00324 2.15429 A42 1.93290 -0.00019 0.00113 -0.00139 -0.00026 1.93264 A43 2.10140 0.00010 -0.00100 0.00070 -0.00030 2.10110 A44 2.24876 0.00009 -0.00009 0.00066 0.00057 2.24933 A45 1.99030 0.00027 -0.00183 0.00163 -0.00019 1.99011 A46 2.08954 -0.00018 0.00031 -0.00047 -0.00016 2.08938 A47 2.20330 -0.00009 0.00152 -0.00117 0.00035 2.20365 A48 2.11564 -0.00006 0.00125 -0.00099 0.00026 2.11590 A49 2.09757 -0.00011 0.00012 -0.00026 -0.00015 2.09742 A50 2.06997 0.00017 -0.00137 0.00126 -0.00011 2.06986 A51 2.11164 -0.00011 0.00076 -0.00073 0.00002 2.11166 A52 2.09668 0.00009 -0.00079 0.00090 0.00011 2.09678 A53 2.07482 0.00002 0.00002 -0.00015 -0.00013 2.07468 A54 2.09272 -0.00011 0.00134 -0.00103 0.00030 2.09302 A55 2.10039 -0.00004 0.00091 -0.00081 0.00009 2.10048 A56 2.09007 0.00015 -0.00224 0.00185 -0.00040 2.08967 A57 2.09687 -0.00007 0.00124 -0.00083 0.00041 2.09727 A58 2.09830 -0.00019 0.00155 -0.00143 0.00013 2.09842 A59 2.08802 0.00026 -0.00279 0.00226 -0.00053 2.08749 A60 2.09319 -0.00017 0.00201 -0.00160 0.00041 2.09359 A61 2.09006 0.00015 -0.00223 0.00182 -0.00041 2.08965 A62 2.09994 0.00002 0.00022 -0.00022 -0.00000 2.09994 A63 2.11082 -0.00004 0.00005 -0.00014 -0.00009 2.11073 A64 2.08068 0.00007 -0.00114 0.00108 -0.00006 2.08063 A65 2.09166 -0.00002 0.00108 -0.00093 0.00015 2.09181 A66 2.10438 0.00000 -0.00107 0.00080 -0.00028 2.10410 A67 2.13600 0.00011 0.00022 -0.00005 0.00017 2.13617 A68 2.04237 -0.00011 0.00084 -0.00069 0.00014 2.04251 A69 2.09252 0.00007 -0.00061 0.00041 -0.00020 2.09232 A70 2.08980 -0.00004 0.00000 -0.00011 -0.00011 2.08968 A71 2.10085 -0.00002 0.00062 -0.00029 0.00032 2.10118 A72 2.06896 0.00006 0.00009 -0.00002 0.00007 2.06903 A73 2.07473 0.00007 -0.00068 0.00045 -0.00023 2.07450 A74 2.13949 -0.00013 0.00059 -0.00043 0.00016 2.13965 A75 2.06136 0.00007 -0.00036 0.00027 -0.00010 2.06126 A76 2.10187 -0.00007 0.00006 -0.00007 -0.00001 2.10186 A77 2.11996 -0.00000 0.00030 -0.00020 0.00010 2.12006 A78 2.08141 -0.00003 0.00019 -0.00026 -0.00007 2.08134 A79 2.11959 0.00001 0.00029 -0.00016 0.00014 2.11973 A80 2.08219 0.00002 -0.00049 0.00041 -0.00008 2.08211 A81 2.08011 -0.00004 0.00039 -0.00059 -0.00020 2.07991 A82 2.05376 -0.00010 0.00025 -0.00016 0.00009 2.05384 A83 2.14921 0.00013 -0.00065 0.00071 0.00006 2.14927 A84 3.14445 -0.00028 0.00598 -0.01297 -0.00699 3.13746 A85 3.14361 -0.00011 -0.00394 0.00156 -0.00238 3.14123 D1 0.00185 -0.00007 -0.00355 0.00229 -0.00125 0.00060 D2 3.13049 0.00001 0.00111 0.00107 0.00220 3.13269 D3 0.00248 0.00008 0.00296 -0.00153 0.00143 0.00392 D4 -3.12345 0.00004 0.00037 0.00028 0.00065 -3.12280 D5 1.25161 -0.00007 0.02221 -0.00601 0.01620 1.26781 D6 -0.85165 -0.00004 0.02687 -0.00919 0.01768 -0.83397 D7 -2.95384 -0.00011 0.02661 -0.00767 0.01895 -2.93489 D8 0.00697 0.00000 -0.00009 -0.00130 -0.00141 0.00556 D9 3.07333 -0.00002 0.00588 -0.00295 0.00302 3.07635 D10 -0.00875 -0.00001 0.00087 0.00048 0.00135 -0.00740 D11 -3.13442 0.00002 -0.00101 0.00227 0.00125 -3.13317 D12 -3.06731 0.00002 -0.00639 0.00235 -0.00400 -3.07130 D13 0.09021 0.00004 -0.00827 0.00414 -0.00410 0.08611 D14 -1.52780 0.00018 0.02928 0.00201 0.03127 -1.49653 D15 2.61129 0.00014 0.03049 0.00183 0.03231 2.64361 D16 0.57165 0.00015 0.02870 0.00311 0.03182 0.60347 D17 1.52252 0.00015 0.03707 -0.00014 0.03692 1.55944 D18 -0.62157 0.00011 0.03828 -0.00031 0.03796 -0.58361 D19 -2.66122 0.00012 0.03649 0.00097 0.03747 -2.62374 D20 -0.00327 0.00000 -0.00074 0.00181 0.00108 -0.00219 D21 3.13006 -0.00001 0.00109 -0.00059 0.00051 3.13056 D22 -0.00170 -0.00001 0.00125 -0.00156 -0.00032 -0.00202 D23 -3.13485 0.00000 -0.00062 0.00088 0.00027 -3.13458 D24 0.00617 0.00001 -0.00123 0.00059 -0.00063 0.00554 D25 3.13107 -0.00003 0.00077 -0.00132 -0.00053 3.13054 D26 -0.00566 0.00003 0.00307 -0.00237 0.00070 -0.00496 D27 -3.13414 -0.00005 -0.00175 -0.00110 -0.00283 -3.13697 D28 0.00769 0.00004 -0.00074 0.00118 0.00045 0.00814 D29 3.13995 0.00001 -0.00010 0.00026 0.00017 3.14011 D30 1.04202 0.00004 0.03241 0.00010 0.03250 1.07452 D31 -3.12451 -0.00003 0.02904 0.00316 0.03220 -3.09230 D32 -1.00306 0.00008 0.03009 0.00156 0.03165 -0.97141 D33 -3.12049 0.00005 0.02855 0.00059 0.02914 -3.09135 D34 -1.00383 -0.00001 0.02519 0.00365 0.02884 -0.97499 D35 1.11762 0.00010 0.02623 0.00205 0.02828 1.14590 D36 -1.03164 -0.00006 0.02948 -0.00120 0.02829 -1.00335 D37 1.08502 -0.00012 0.02611 0.00186 0.02799 1.11301 D38 -3.07672 -0.00001 0.02716 0.00027 0.02743 -3.04929 D39 -1.02113 0.00001 0.00603 -0.00052 0.00551 -1.01562 D40 1.11717 0.00016 0.00009 0.00449 0.00458 1.12175 D41 -3.10636 0.00008 0.00168 0.00346 0.00514 -3.10122 D42 -3.12713 -0.00009 0.01085 -0.00426 0.00659 -3.12054 D43 -0.98882 0.00006 0.00491 0.00075 0.00566 -0.98316 D44 1.07084 -0.00002 0.00649 -0.00028 0.00622 1.07706 D45 1.04200 -0.00007 0.00705 -0.00228 0.00477 1.04677 D46 -3.10288 0.00008 0.00112 0.00273 0.00385 -3.09903 D47 -1.04322 0.00000 0.00270 0.00171 0.00440 -1.03882 D48 -0.01940 0.00001 0.01452 0.00082 0.01533 -0.00407 D49 -3.12843 0.00003 0.01539 -0.00139 0.01400 -3.11443 D50 2.05437 0.00012 0.01443 0.00151 0.01595 2.07032 D51 -1.05465 0.00014 0.01531 -0.00070 0.01461 -1.04004 D52 -2.12110 0.00010 0.01429 0.00111 0.01540 -2.10570 D53 1.05306 0.00012 0.01517 -0.00110 0.01406 1.06712 D54 1.01591 -0.00002 -0.00776 0.00560 -0.00216 1.01375 D55 3.11220 -0.00003 -0.00807 0.00543 -0.00264 3.10956 D56 -1.07657 -0.00003 -0.00634 0.00460 -0.00174 -1.07831 D57 -1.12853 0.00003 -0.00133 -0.00022 -0.00154 -1.13007 D58 0.96777 0.00002 -0.00164 -0.00039 -0.00202 0.96574 D59 3.06218 0.00001 0.00009 -0.00122 -0.00112 3.06105 D60 3.08685 0.00002 -0.00534 0.00263 -0.00271 3.08414 D61 -1.10005 0.00001 -0.00565 0.00246 -0.00319 -1.10323 D62 0.99436 0.00000 -0.00392 0.00163 -0.00229 0.99208 D63 2.30061 -0.00003 -0.02389 -0.00208 -0.02598 2.27462 D64 -0.85521 0.00006 -0.01870 -0.00346 -0.02217 -0.87738 D65 -1.83287 -0.00012 -0.02709 0.00086 -0.02622 -1.85910 D66 1.29450 -0.00002 -0.02190 -0.00052 -0.02241 1.27209 D67 0.24525 -0.00009 -0.02325 -0.00208 -0.02533 0.21993 D68 -2.91056 0.00000 -0.01807 -0.00345 -0.02152 -2.93208 D69 -0.00620 -0.00009 -0.00194 0.00056 -0.00138 -0.00758 D70 -3.13774 -0.00006 -0.00262 0.00154 -0.00108 -3.13882 D71 3.11805 -0.00004 0.00092 -0.00145 -0.00052 3.11752 D72 -0.01349 -0.00002 0.00024 -0.00047 -0.00022 -0.01371 D73 3.00806 -0.00001 0.00458 -0.00149 0.00310 3.01116 D74 -0.13613 0.00000 0.00491 -0.00165 0.00326 -0.13287 D75 -0.14411 -0.00003 0.00529 -0.00251 0.00278 -0.14133 D76 2.99489 -0.00002 0.00562 -0.00267 0.00294 2.99783 D77 3.13468 0.00001 0.00008 -0.00004 0.00004 3.13471 D78 -0.01776 0.00001 -0.00100 0.00071 -0.00029 -0.01804 D79 -0.00436 -0.00000 -0.00025 0.00012 -0.00013 -0.00448 D80 3.12640 -0.00000 -0.00132 0.00087 -0.00045 3.12595 D81 -3.13564 -0.00001 0.00022 -0.00025 -0.00004 -3.13567 D82 -0.00135 -0.00000 0.00049 -0.00035 0.00014 -0.00121 D83 0.00342 -0.00000 0.00054 -0.00041 0.00013 0.00355 D84 3.13771 0.00001 0.00082 -0.00051 0.00030 3.13801 D85 0.00232 0.00000 -0.00034 0.00028 -0.00007 0.00225 D86 3.13900 0.00000 -0.00024 0.00037 0.00013 3.13913 D87 -3.12856 0.00000 0.00072 -0.00047 0.00025 -3.12831 D88 0.00811 0.00000 0.00082 -0.00038 0.00045 0.00856 D89 3.14060 0.00001 0.00057 -0.00009 0.00048 3.14108 D90 0.00071 0.00000 0.00066 -0.00039 0.00027 0.00098 D91 0.00389 0.00000 0.00046 -0.00018 0.00028 0.00417 D92 -3.13600 -0.00000 0.00055 -0.00048 0.00007 -3.13593 D93 -3.14151 -0.00001 -0.00028 -0.00020 -0.00048 3.14119 D94 0.00230 -0.00001 -0.00064 0.00016 -0.00048 0.00182 D95 -0.00163 -0.00001 -0.00037 0.00010 -0.00027 -0.00189 D96 -3.14100 -0.00000 -0.00073 0.00046 -0.00027 -3.14127 D97 -0.00047 0.00001 -0.00023 0.00030 0.00007 -0.00041 D98 -3.13471 -0.00000 -0.00050 0.00040 -0.00011 -3.13482 D99 3.13888 0.00000 0.00012 -0.00005 0.00007 3.13895 D100 0.00465 -0.00000 -0.00015 0.00004 -0.00011 0.00454 D101 -3.11192 -0.00001 -0.00303 -0.00062 -0.00365 -3.11557 D102 0.02504 0.00001 -0.00251 0.00009 -0.00242 0.02263 D103 -0.00120 -0.00003 -0.00387 0.00149 -0.00238 -0.00358 D104 3.13577 -0.00001 -0.00335 0.00220 -0.00115 3.13462 D105 -0.01356 0.00014 0.00465 0.00282 0.00747 -0.00610 D106 3.11226 -0.00001 0.00418 -0.00043 0.00375 3.11601 D107 -3.12368 0.00016 0.00553 0.00065 0.00618 -3.11750 D108 0.00214 0.00000 0.00506 -0.00259 0.00247 0.00460 D109 3.14068 0.00001 0.00178 -0.00084 0.00094 -3.14157 D110 -0.00018 0.00003 0.00024 0.00043 0.00067 0.00049 D111 0.00374 -0.00001 0.00125 -0.00155 -0.00030 0.00344 D112 -3.13712 0.00001 -0.00029 -0.00028 -0.00057 -3.13769 D113 -3.14013 0.00002 0.00093 -0.00008 0.00084 -3.13929 D114 0.00023 -0.00000 -0.00072 0.00053 -0.00019 0.00004 D115 0.00072 -0.00000 0.00247 -0.00136 0.00112 0.00184 D116 3.14109 -0.00002 0.00083 -0.00075 0.00008 3.14117 D117 0.00016 -0.00002 -0.00138 0.00030 -0.00108 -0.00092 D118 3.13865 -0.00005 -0.00197 0.00005 -0.00192 3.13673 D119 -3.14019 -0.00000 0.00028 -0.00032 -0.00003 -3.14023 D120 -0.00171 -0.00003 -0.00031 -0.00056 -0.00087 -0.00258 D121 3.12441 -0.00013 -0.00291 -0.00149 -0.00440 3.12001 D122 -0.00164 0.00002 -0.00245 0.00171 -0.00073 -0.00237 D123 -0.01415 -0.00010 -0.00233 -0.00125 -0.00358 -0.01773 D124 -3.14019 0.00004 -0.00187 0.00196 0.00009 -3.14010 Item Value Threshold Converged? Maximum Force 0.000496 0.000002 NO RMS Force 0.000111 0.000001 NO Maximum Displacement 0.224619 0.000006 NO RMS Displacement 0.042454 0.000004 NO Predicted change in Energy=-3.533234D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.901865 8.112904 6.743159 2 9 0 -1.927722 10.857236 2.905515 3 9 0 2.386032 9.403306 -0.051631 4 8 0 1.151479 8.394283 4.466568 5 7 0 1.104564 11.261013 4.989391 6 7 0 2.277893 11.030332 5.634984 7 7 0 2.465837 12.813574 4.233007 8 7 0 -0.468549 7.330213 6.518630 9 7 0 3.610508 4.000378 12.048102 10 6 0 3.049916 11.990062 5.142703 11 6 0 1.241147 12.317224 4.161392 12 6 0 -0.033423 10.384418 5.162014 13 6 0 0.002220 9.168269 4.203414 14 6 0 -1.291415 8.316940 4.404672 15 6 0 -1.288178 7.085649 3.498623 16 6 0 -1.429804 7.897704 5.838147 17 6 0 -2.149485 7.392291 8.102345 18 6 0 -0.852739 7.038888 7.810604 19 6 0 2.852193 4.518833 11.324973 20 6 0 0.095563 6.397349 8.722199 21 6 0 -0.204537 6.226824 10.083076 22 6 0 0.692363 5.612358 10.938788 23 6 0 1.924789 5.151543 10.448567 24 6 0 2.237435 5.319799 9.091285 25 6 0 1.331110 5.935464 8.244006 26 6 0 0.109664 9.642386 2.763700 27 6 0 1.211452 9.292304 1.981732 28 6 0 1.310316 9.758120 0.679681 29 6 0 0.348351 10.572825 0.103001 30 6 0 -0.753584 10.931489 0.872659 31 6 0 -0.850754 10.466240 2.173928 32 1 0 4.076790 12.100758 5.463634 33 1 0 0.429472 12.687964 3.549127 34 1 0 0.989506 7.939541 5.313591 35 1 0 -2.147969 8.948285 4.148975 36 1 0 -2.698290 7.257476 9.023207 37 1 0 -1.147161 6.587807 10.482762 38 1 0 0.450744 5.488061 11.988930 39 1 0 3.188876 4.964275 8.710345 40 1 0 1.571874 6.059019 7.193763 41 1 0 1.985798 8.660546 2.397535 42 1 0 0.461355 10.917210 -0.918218 43 1 0 -1.535759 11.569771 0.477730 44 1 0 -0.942383 10.971416 5.010566 45 1 0 -0.015631 10.031768 6.196032 46 1 0 -0.407283 6.470914 3.698704 47 1 0 -2.180107 6.477982 3.667837 48 1 0 -1.269971 7.379998 2.446205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817450 0.000000 3 F 8.706099 5.428361 0.000000 4 O 4.657428 4.240813 4.791280 0.000000 5 N 5.388670 3.701396 5.523146 2.914392 0.000000 6 N 6.047259 5.016688 5.915784 3.095603 1.358935 7 N 7.563689 4.989273 5.476716 4.616516 2.199006 8 N 2.565940 5.255823 7.457525 2.822711 4.501605 9 N 9.352341 12.699424 13.307686 9.101258 10.431777 10 C 7.281313 5.573615 5.840647 4.121996 2.083125 11 C 6.442545 3.708169 5.248928 3.935815 1.349007 12 C 3.985945 2.983909 5.830818 2.418321 1.446800 13 C 3.999726 2.874339 4.882951 1.410354 2.492489 14 C 2.846700 3.017526 5.878983 2.444901 3.840596 15 C 3.766464 3.871132 5.610317 2.932808 5.037983 16 C 1.741356 4.196079 7.177530 2.964935 4.295958 17 C 1.712526 6.249965 9.544759 5.011909 5.936862 18 C 2.547914 6.308349 8.825806 4.127537 5.442114 19 C 8.186546 11.571957 12.389612 8.059111 9.415455 20 C 3.980490 7.603821 9.553121 4.817998 6.213467 21 C 4.689128 8.713637 10.932218 6.171048 7.280277 22 C 6.064199 9.945203 11.748579 7.059712 8.214167 23 C 6.767295 10.212462 11.337741 6.848188 8.234135 24 C 6.302978 9.288460 10.014490 5.658601 7.308006 25 C 4.991178 7.958850 9.052976 4.510776 6.245422 26 C 5.219647 2.376324 3.628374 2.354335 2.926342 27 C 6.401683 3.627231 2.350857 2.642810 3.596283 28 C 7.564058 4.080109 1.348286 4.028125 4.568876 29 C 7.791458 3.621530 2.354534 4.942850 4.992221 30 C 6.857281 2.348747 3.612043 4.794044 4.528662 31 C 5.533816 1.359396 4.069365 3.682137 3.518773 32 H 8.138906 6.644131 6.368128 4.825924 3.124773 33 H 6.498525 3.053222 5.251911 4.449572 2.136891 34 H 4.149276 4.777236 5.733977 0.974922 3.339239 35 H 2.827722 2.288842 6.197524 3.360675 4.078478 36 H 2.443730 7.139902 10.621092 6.072562 6.838251 37 H 4.403355 8.732237 11.462283 6.688923 7.555543 38 H 6.756323 10.816357 12.808185 8.094634 9.096593 39 H 7.133078 9.726387 9.855038 5.824568 7.605180 40 H 4.943261 7.325239 8.021398 3.614939 5.669071 41 H 6.563049 4.516540 2.590423 2.246750 3.775807 42 H 8.824516 4.509126 2.597550 5.986430 5.952459 43 H 7.285038 2.560368 4.511568 5.763315 5.236576 44 H 3.874602 2.327051 6.258048 3.364789 2.067440 45 H 3.508809 3.894225 6.722815 2.652272 2.054716 46 H 4.264713 4.709639 5.519651 2.592046 5.186193 47 H 3.556896 4.452269 6.575834 3.925512 5.950878 48 H 4.654464 3.568584 4.868195 3.312711 5.212340 6 7 8 9 10 6 N 0.000000 7 N 2.276141 0.000000 8 N 4.691978 6.625855 0.000000 9 N 9.608548 11.834628 7.635546 0.000000 10 C 1.326439 1.358995 5.998914 10.575152 0.000000 11 C 2.214138 1.323389 5.774939 11.704016 2.083663 12 C 2.446035 3.606959 3.370150 10.072358 3.476413 13 C 3.270377 4.399834 2.993376 10.063099 4.258313 14 C 4.649315 5.862263 2.473774 10.054033 5.734429 15 C 5.730744 6.887748 3.138797 10.325193 6.750950 16 C 4.858153 6.474432 1.307331 8.897046 6.107285 17 C 6.238982 8.103289 2.310315 7.762190 7.545380 18 C 5.519583 7.560367 1.379010 6.863636 6.845621 19 C 8.666338 10.920073 6.483218 1.169082 9.699423 20 C 5.979799 8.181626 2.458490 5.400179 7.267698 21 C 7.001548 9.205406 3.740648 4.834558 8.259157 22 C 7.745882 9.998512 4.882268 3.513492 8.934639 23 C 7.606275 9.880923 5.091077 2.593327 8.728312 24 C 6.675166 8.933739 4.240597 3.516955 7.793833 25 C 5.801816 8.042643 2.856749 4.838529 7.016447 26 C 3.856408 4.215074 4.447468 11.414389 4.451552 27 C 4.183813 4.363607 5.220694 11.622897 4.544182 28 C 5.206704 4.826713 6.569050 12.949265 5.284538 29 C 5.876673 5.153799 7.234788 14.018707 5.891147 30 C 5.646182 5.019846 6.702792 13.855545 5.815537 31 C 4.699526 4.555168 5.371888 12.617826 5.133311 32 H 2.100286 2.148888 6.673172 10.449344 1.081536 33 H 3.242716 2.151802 6.191114 12.562871 3.145358 34 H 3.363960 5.206094 1.987291 8.230449 4.547660 35 H 5.111888 6.019529 3.324737 10.956187 6.103926 36 H 7.104710 8.971313 3.354093 7.717487 8.396282 37 H 7.414039 9.532753 4.089746 5.637418 8.678481 38 H 8.627159 10.857168 5.844896 3.492966 9.792984 39 H 6.861835 9.065365 4.876272 3.499642 7.880930 40 H 5.257585 7.428947 2.497011 5.653198 6.447381 41 H 4.022721 4.565855 4.977654 10.839294 4.444544 42 H 6.801255 5.843737 8.308910 15.029477 6.677307 43 H 6.436786 5.626893 7.456894 14.753077 6.554925 44 H 3.280785 3.951470 3.969526 10.901885 4.122324 45 H 2.563622 4.213027 2.758189 9.152774 3.787082 46 H 5.634505 6.983526 2.948581 9.589507 6.670709 47 H 6.668383 7.876798 3.432601 10.483253 7.740245 48 H 6.006712 6.831740 4.150831 11.288814 6.869150 11 12 13 14 15 11 C 0.000000 12 C 2.522204 0.000000 13 C 3.384173 1.548936 0.000000 14 C 4.740815 2.535858 1.561652 0.000000 15 C 5.848601 3.901687 2.549346 1.528729 0.000000 16 C 5.429332 2.931004 2.517415 1.499921 2.480497 17 C 7.161178 4.698520 4.794329 3.906923 4.693628 18 C 6.749958 4.344983 4.275165 3.664182 4.334164 19 C 10.711081 8.984093 8.969738 8.915473 9.218620 20 C 7.560308 5.346801 5.301521 4.924386 5.447407 21 C 8.616805 6.444511 6.577634 6.147696 6.728067 22 C 9.549319 7.527977 7.647618 7.344713 7.838953 23 C 9.557349 7.691892 7.670221 7.542703 7.897192 24 C 8.617447 6.800466 6.610460 6.587866 6.842955 25 C 7.576456 5.581560 5.342598 5.223940 5.540961 26 C 3.223128 2.514557 1.519575 2.532315 3.005159 27 C 3.728531 3.585613 2.532488 3.617501 3.663118 28 C 4.321587 4.721144 3.804699 4.766714 4.673404 29 C 4.506722 5.076895 4.348100 5.126619 5.135063 30 C 4.088395 4.383661 3.843711 4.427216 4.687426 31 C 3.428148 3.098932 2.555603 3.128880 3.657124 32 H 3.127869 4.464375 5.175883 6.652541 7.602333 33 H 1.082189 2.849913 3.605398 4.774858 5.859933 34 H 4.533761 2.654578 1.927952 2.484183 3.034977 35 H 4.778704 2.749551 2.162098 1.094377 2.152118 36 H 8.047202 5.638093 5.845877 4.942937 5.704294 37 H 8.859456 6.630613 6.885497 6.320909 7.003280 38 H 10.417897 8.415196 8.623188 8.280015 8.812574 39 H 8.862984 7.235455 6.938355 7.060609 7.190708 40 H 6.962024 5.041236 4.590581 4.590823 4.784132 41 H 4.127589 3.832928 2.730122 3.858341 3.796264 42 H 5.326401 6.123552 5.431456 6.177925 6.103295 43 H 4.673249 5.060098 4.691835 5.105045 5.412434 44 H 2.701870 1.092571 2.189774 2.745027 4.183866 45 H 3.307954 1.092644 2.171745 2.788769 4.192256 46 H 6.091859 4.194826 2.774554 2.165154 1.092660 47 H 6.785671 4.701177 3.505287 2.171282 1.092442 48 H 5.798602 4.234526 2.811435 2.171154 1.092957 16 17 18 19 20 16 C 0.000000 17 C 2.428987 0.000000 18 C 2.227365 1.375339 0.000000 19 C 7.736764 6.607486 5.694557 0.000000 20 C 3.591040 2.532661 1.463508 4.231106 0.000000 21 C 4.723615 3.010720 2.498749 3.715257 1.403968 22 C 5.978540 4.392001 3.769332 2.451489 2.426035 23 C 6.328559 5.208206 4.270313 1.424250 2.806856 24 C 5.538695 4.951595 3.760929 2.451293 2.425892 25 C 4.154658 3.775839 2.484870 3.716570 1.403062 26 C 3.855658 6.218345 5.759831 10.347350 6.784849 27 C 4.877815 7.236563 6.581376 10.619520 7.420234 28 C 6.130186 8.524278 7.932408 11.964520 8.800711 29 C 6.573432 8.963509 8.563788 12.994333 9.580662 30 C 5.858088 8.169628 7.955957 12.781809 9.104656 31 C 4.512115 6.803087 6.596882 11.524976 7.767319 32 H 6.937470 8.240083 7.445203 9.661290 7.680970 33 H 5.625221 7.444930 7.191405 11.535513 8.151320 34 H 2.475877 4.234371 3.231117 7.162930 3.846570 35 H 2.114896 4.248559 4.327926 9.803907 5.696937 36 H 3.487629 1.080439 2.219064 6.603495 2.938714 37 H 4.834063 2.705223 2.725910 4.580917 2.163381 38 H 6.868404 5.049042 4.643549 2.673425 3.409471 39 H 6.179541 5.896018 4.631220 2.673584 3.409168 40 H 3.772072 4.056064 2.686891 4.591110 2.151762 41 H 4.907757 7.159183 6.323637 9.879453 6.978283 42 H 7.638217 10.030558 9.641605 14.019667 10.653666 43 H 6.498413 8.715662 8.646760 13.661352 9.868457 44 H 3.220275 4.881222 4.828356 9.793179 5.981274 45 H 2.584994 3.892840 3.502131 8.057475 4.427515 46 H 2.767399 4.824548 4.174775 8.520257 5.049136 47 H 2.699780 4.527887 4.386233 9.369847 5.543623 48 H 3.434943 5.724126 5.391402 10.198578 6.497567 21 22 23 24 25 21 C 0.000000 22 C 1.383561 0.000000 23 C 2.413263 1.404115 0.000000 24 C 2.787395 2.426130 1.402951 0.000000 25 C 2.413562 2.788234 2.413934 1.385045 0.000000 26 C 8.083196 9.133057 9.084025 7.953018 6.728071 27 C 8.776900 9.697438 9.452091 8.208482 7.106248 28 C 10.158183 11.082350 10.818006 9.555800 8.475384 29 C 10.899326 11.922200 11.785846 10.580745 9.420556 30 C 10.356984 11.476536 11.501280 10.391490 9.145652 31 C 8.996937 10.137266 10.218575 9.158198 7.882531 32 H 8.612323 9.139529 8.818857 7.907242 7.299320 33 H 9.210907 10.234277 10.326465 9.395430 8.273518 34 H 5.206451 6.094828 5.917403 4.763544 3.566560 35 H 6.811522 8.080684 8.407583 7.538176 6.160386 36 H 2.899030 4.227575 5.276311 5.302887 4.311721 37 H 1.085632 2.131504 3.391297 3.872924 3.402853 38 H 2.146496 1.084725 2.158419 3.408362 3.872942 39 H 3.872166 3.408599 2.157406 1.084782 2.147551 40 H 3.395869 3.872759 3.397324 2.142430 1.084548 41 H 8.353929 9.160646 8.782707 7.485333 6.483511 42 H 11.977964 12.991667 12.829199 11.604982 10.465209 43 H 11.071672 12.242918 12.352596 11.291257 10.013960 44 H 6.984693 8.156943 8.465426 7.661872 6.401930 45 H 5.442647 6.521210 6.757653 5.971721 4.773637 46 H 6.392253 7.373273 7.262227 6.115515 4.895762 47 H 6.717236 7.865565 8.036660 7.090123 5.793470 48 H 7.796586 8.893777 8.900016 7.791238 6.516654 26 27 28 29 30 26 C 0.000000 27 C 1.395696 0.000000 28 C 2.407924 1.386397 0.000000 29 C 2.828782 2.431935 1.386247 0.000000 30 C 2.446021 2.788968 2.381958 1.391142 0.000000 31 C 1.396055 2.380706 2.721109 2.395402 1.385352 32 H 5.391783 5.312364 6.002294 6.706133 6.765852 33 H 3.161443 3.820829 4.194472 4.044277 3.412962 34 H 3.189944 3.602847 4.988313 5.873287 5.631340 35 H 2.738187 4.012605 4.965035 5.024007 4.075739 36 H 7.263183 8.307164 9.588356 9.992178 9.149408 37 H 8.396069 9.227397 10.592001 11.218572 10.553509 38 H 10.123222 10.732891 12.119051 12.928288 12.435948 39 H 8.168773 8.241133 9.539471 10.658836 10.610370 40 H 5.882519 6.144045 7.495667 8.494136 8.312946 41 H 2.148945 1.082414 2.147549 3.406307 3.871259 42 H 3.912210 3.407738 2.148838 1.083633 2.164145 43 H 3.412901 3.872474 3.379795 2.164300 1.084053 44 H 2.814522 4.078267 5.030240 5.090095 4.142404 45 H 3.456619 4.451164 5.680066 6.127825 5.449070 46 H 3.346595 3.678115 4.782297 5.506881 5.291803 47 H 4.009235 4.718689 5.645479 5.989064 5.448092 48 H 2.668819 3.167035 3.928607 4.278285 3.918647 31 32 33 34 35 31 C 0.000000 32 H 6.146096 0.000000 33 H 2.909675 4.160898 0.000000 34 H 4.430377 5.183585 5.096518 0.000000 35 H 2.808516 7.100284 4.581291 3.495374 0.000000 36 H 7.786024 9.057022 8.320977 5.275064 5.188432 37 H 9.174248 9.103512 9.368724 5.754378 6.833032 38 H 11.081987 9.972736 11.093663 7.131632 8.954963 39 H 9.450660 7.890432 9.690607 5.022686 8.072196 40 H 7.105734 6.765394 7.650579 2.722235 5.608549 41 H 3.369950 5.060461 4.468603 3.164780 4.498707 42 H 3.389155 7.429683 4.805596 6.926824 6.030064 43 H 2.136376 7.526081 3.813918 6.552945 4.552475 44 H 2.882727 5.164570 2.639002 3.607809 2.507755 45 H 4.130800 4.643817 3.776189 2.483227 3.148213 46 H 4.299330 7.410603 6.274890 2.591476 3.061061 47 H 4.461518 8.601701 6.737053 3.858900 2.516927 48 H 3.126463 7.744566 5.681466 3.693267 2.475849 36 37 38 39 40 36 H 0.000000 37 H 2.232658 0.000000 38 H 4.673624 2.455867 0.000000 39 H 6.325771 4.957674 4.303584 0.000000 40 H 4.797652 4.300033 4.957475 2.472485 0.000000 41 H 8.234611 8.915301 10.218411 7.413595 5.472027 42 H 11.054815 12.300951 14.002509 11.644142 9.520478 43 H 9.642227 11.183543 13.169705 11.564200 9.226639 44 H 5.742634 7.014477 8.983627 8.175659 5.934600 45 H 4.783960 5.614026 7.377022 6.501547 4.392991 46 H 5.849592 6.825286 8.392262 6.349714 4.037593 47 H 5.436553 6.893638 8.783047 7.519586 5.165757 48 H 6.731423 8.076440 9.879468 8.059558 5.688617 41 42 43 44 45 41 H 0.000000 42 H 4.290766 0.000000 43 H 4.954857 2.522493 0.000000 44 H 4.554372 6.092939 4.610502 0.000000 45 H 4.507166 7.184989 6.113528 1.774017 0.000000 46 H 3.494906 6.468388 6.135672 4.718245 4.366889 47 H 4.871552 6.907674 6.043036 4.850343 4.868893 48 H 3.498886 5.179643 4.636781 4.425104 4.760930 46 47 48 46 H 0.000000 47 H 1.773106 0.000000 48 H 1.771839 1.770413 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2378980 0.0705092 0.0647179 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.7451223540 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= -0.034327 0.006720 -0.003065 Rot= 1.000000 -0.000064 -0.000205 0.000947 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 3.55D-15 for 1278. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 3403 1973. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1278. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2782 394. Error on total polarization charges = 0.00992 SCF Done: E(RM06L) = -1795.28886243 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 -0.000208224 0.000052523 0.000308131 2 9 -0.000001680 -0.000001563 0.000033509 3 9 -0.000083083 0.000035776 0.000099907 4 8 -0.000342834 -0.000695511 0.000204724 5 7 -0.000256388 0.000278366 0.000008104 6 7 0.000062470 -0.000047454 -0.000346362 7 7 0.000002009 -0.000010946 -0.000054704 8 7 0.000317287 -0.000028075 -0.000090062 9 7 0.000377651 -0.000237957 0.000144475 10 6 0.000412554 -0.000142460 0.000352482 11 6 -0.000188805 0.000230078 -0.000347254 12 6 -0.000191964 0.000338943 0.000477255 13 6 0.000673097 -0.000011383 0.000112451 14 6 -0.000768817 -0.000409972 -0.000218217 15 6 0.000058138 0.000085030 -0.000115073 16 6 0.000526938 -0.000094475 0.000049926 17 6 -0.000115427 0.000025909 0.000133000 18 6 -0.000257457 0.000232660 -0.000230874 19 6 -0.000769639 0.000493515 -0.000271250 20 6 -0.000201635 0.000061644 -0.000005593 21 6 -0.000196404 0.000065734 0.000451092 22 6 -0.000327065 0.000036178 0.000440252 23 6 0.000308726 -0.000119663 -0.000163626 24 6 0.000278654 -0.000040183 -0.000340543 25 6 0.000476077 -0.000221690 -0.000143325 26 6 -0.000058084 0.000313583 0.000146101 27 6 -0.000119964 0.000084896 -0.000100339 28 6 0.000443268 -0.000210865 -0.000279621 29 6 -0.000436567 0.000175679 0.000260510 30 6 -0.000003646 0.000105564 -0.000194724 31 6 0.000266862 -0.000320318 -0.000215268 32 1 -0.000030833 -0.000004491 0.000007629 33 1 -0.000078275 -0.000181228 0.000262038 34 1 0.000138243 0.000409838 -0.000167927 35 1 0.000042432 -0.000174807 0.000025243 36 1 -0.000024121 -0.000060064 0.000013913 37 1 0.000126853 -0.000080271 -0.000019599 38 1 -0.000114235 0.000053394 -0.000032169 39 1 0.000023579 0.000017730 -0.000107664 40 1 0.000039108 -0.000006970 0.000007297 41 1 0.000037255 -0.000039356 -0.000025747 42 1 0.000021458 -0.000003644 -0.000044939 43 1 0.000062069 -0.000018951 0.000011111 44 1 0.000269455 -0.000228800 0.000138558 45 1 -0.000268931 0.000142996 -0.000120125 46 1 -0.000009416 -0.000028622 0.000020278 47 1 0.000109387 0.000157675 -0.000018429 48 1 -0.000020074 0.000022012 -0.000054552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000769639 RMS 0.000235442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000525133 RMS 0.000146288 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 2 3 4 5 6 7 8 DE= -3.13D-05 DEPred=-3.53D-05 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 7.1352D-01 4.4142D-01 Trust test= 8.85D-01 RLast= 1.47D-01 DXMaxT set to 4.41D-01 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00032 0.00388 0.00429 0.00777 0.00806 Eigenvalues --- 0.01080 0.01239 0.01356 0.01547 0.01671 Eigenvalues --- 0.01705 0.01757 0.01815 0.01928 0.02047 Eigenvalues --- 0.02055 0.02072 0.02124 0.02133 0.02155 Eigenvalues --- 0.02173 0.02174 0.02195 0.02207 0.02208 Eigenvalues --- 0.02216 0.02220 0.02230 0.02236 0.02245 Eigenvalues --- 0.02256 0.02263 0.02338 0.02436 0.02492 Eigenvalues --- 0.02564 0.03076 0.04125 0.04439 0.05013 Eigenvalues --- 0.05261 0.05405 0.05614 0.05635 0.05646 Eigenvalues --- 0.05916 0.07124 0.07934 0.09591 0.12554 Eigenvalues --- 0.15680 0.15979 0.15999 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.16033 0.16085 0.16354 0.17936 Eigenvalues --- 0.18216 0.19015 0.20833 0.22015 0.22196 Eigenvalues --- 0.22395 0.22996 0.23338 0.23500 0.23709 Eigenvalues --- 0.23974 0.24498 0.24858 0.24960 0.24983 Eigenvalues --- 0.24998 0.25004 0.25204 0.25531 0.25957 Eigenvalues --- 0.26839 0.28898 0.29571 0.29809 0.30491 Eigenvalues --- 0.30982 0.32744 0.33765 0.34428 0.34463 Eigenvalues --- 0.34530 0.34590 0.34673 0.35145 0.35377 Eigenvalues --- 0.35392 0.35434 0.35462 0.35524 0.35594 Eigenvalues --- 0.35678 0.35926 0.36101 0.36418 0.36631 Eigenvalues --- 0.38601 0.38865 0.41445 0.42178 0.42275 Eigenvalues --- 0.43077 0.43195 0.44672 0.45167 0.46460 Eigenvalues --- 0.46678 0.46684 0.46924 0.47148 0.47390 Eigenvalues --- 0.47902 0.48193 0.49479 0.51163 0.51584 Eigenvalues --- 0.51971 0.53411 0.54514 0.56482 0.59696 Eigenvalues --- 0.62942 0.67312 1.23814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-9.77423519D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96190 0.76203 -0.05343 0.10694 -0.56583 RFO-DIIS coefs: -0.08771 0.00239 -0.12630 Iteration 1 RMS(Cart)= 0.03520084 RMS(Int)= 0.00041827 Iteration 2 RMS(Cart)= 0.00063227 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29069 0.00042 -0.00207 0.00118 -0.00090 3.28979 R2 3.23621 -0.00015 0.00116 -0.00081 0.00034 3.23655 R3 2.56889 0.00002 0.00107 -0.00046 0.00062 2.56950 R4 2.54789 -0.00013 -0.00102 0.00047 -0.00055 2.54734 R5 2.66518 -0.00000 -0.00062 0.00028 -0.00035 2.66484 R6 1.84234 -0.00036 0.00006 -0.00017 -0.00011 1.84223 R7 2.56802 0.00009 -0.00091 0.00062 -0.00028 2.56773 R8 2.54925 -0.00006 0.00085 -0.00056 0.00029 2.54955 R9 2.73406 0.00004 -0.00215 0.00121 -0.00094 2.73311 R10 2.50661 -0.00006 0.00036 -0.00008 0.00027 2.50688 R11 2.56813 0.00029 -0.00065 0.00051 -0.00014 2.56799 R12 2.50084 0.00024 -0.00171 0.00127 -0.00044 2.50040 R13 2.47050 -0.00009 -0.00003 0.00019 0.00017 2.47067 R14 2.60595 0.00001 -0.00071 0.00049 -0.00022 2.60573 R15 2.20925 0.00044 -0.00062 0.00046 -0.00017 2.20908 R16 2.04381 -0.00003 -0.00005 0.00009 0.00004 2.04385 R17 2.04504 -0.00015 0.00054 -0.00050 0.00004 2.04508 R18 2.92707 0.00052 -0.00239 0.00217 -0.00022 2.92685 R19 2.06466 -0.00037 0.00114 -0.00103 0.00011 2.06477 R20 2.06480 -0.00016 0.00118 -0.00085 0.00034 2.06513 R21 2.95109 0.00037 -0.00243 0.00279 0.00036 2.95146 R22 2.87158 0.00034 -0.00036 0.00054 0.00019 2.87177 R23 2.88888 -0.00010 0.00014 -0.00026 -0.00013 2.88875 R24 2.83444 0.00008 -0.00182 0.00164 -0.00017 2.83427 R25 2.06807 -0.00014 0.00107 -0.00085 0.00022 2.06829 R26 2.06483 0.00001 -0.00008 0.00005 -0.00002 2.06480 R27 2.06442 -0.00018 0.00059 -0.00060 -0.00002 2.06440 R28 2.06539 0.00006 -0.00026 0.00027 0.00001 2.06540 R29 2.59901 0.00003 0.00036 -0.00024 0.00011 2.59913 R30 2.04173 0.00003 -0.00008 0.00012 0.00004 2.04177 R31 2.76563 -0.00003 0.00014 -0.00020 -0.00006 2.76557 R32 2.69144 -0.00045 0.00160 -0.00138 0.00022 2.69166 R33 2.65311 0.00034 -0.00111 0.00097 -0.00015 2.65297 R34 2.65140 0.00053 -0.00160 0.00150 -0.00011 2.65130 R35 2.61455 -0.00021 0.00045 -0.00056 -0.00012 2.61444 R36 2.05155 -0.00014 0.00062 -0.00051 0.00012 2.05166 R37 2.65339 0.00045 -0.00132 0.00126 -0.00006 2.65333 R38 2.04983 -0.00001 0.00016 -0.00006 0.00010 2.04993 R39 2.65119 0.00030 -0.00092 0.00081 -0.00011 2.65109 R40 2.61736 -0.00024 0.00057 -0.00065 -0.00008 2.61727 R41 2.04994 0.00005 -0.00006 0.00016 0.00010 2.05004 R42 2.04950 -0.00000 0.00014 -0.00007 0.00007 2.04956 R43 2.63748 0.00019 -0.00049 0.00038 -0.00011 2.63737 R44 2.63816 -0.00014 0.00000 -0.00022 -0.00022 2.63794 R45 2.61991 0.00013 -0.00007 0.00022 0.00015 2.62006 R46 2.04547 0.00004 -0.00030 0.00019 -0.00010 2.04536 R47 2.61963 0.00023 -0.00044 0.00044 0.00001 2.61963 R48 2.62888 -0.00025 0.00051 -0.00049 0.00002 2.62890 R49 2.04777 0.00004 -0.00011 0.00010 -0.00001 2.04776 R50 2.61794 0.00004 -0.00034 0.00014 -0.00020 2.61773 R51 2.04856 -0.00006 0.00029 -0.00023 0.00006 2.04863 A1 1.55988 0.00001 -0.00083 0.00098 0.00015 1.56004 A2 1.85741 -0.00008 0.00371 -0.00293 0.00078 1.85819 A3 1.91461 0.00003 0.00075 -0.00084 -0.00010 1.91451 A4 2.11717 -0.00005 0.00366 -0.00022 0.00343 2.12060 A5 2.24881 0.00001 -0.00399 0.00087 -0.00315 2.24567 A6 1.77562 0.00019 -0.00196 0.00216 0.00021 1.77583 A7 1.77898 0.00011 -0.00107 0.00145 0.00038 1.77936 A8 1.95467 -0.00024 0.00041 -0.00049 -0.00007 1.95460 A9 2.02275 -0.00023 0.00200 -0.00239 -0.00039 2.02236 A10 2.11360 0.00010 -0.00112 0.00115 0.00003 2.11363 A11 2.14680 0.00013 -0.00086 0.00122 0.00036 2.14716 A12 1.93279 -0.00010 0.00030 -0.00039 -0.00010 1.93269 A13 2.14070 -0.00022 0.00055 -0.00110 -0.00056 2.14013 A14 2.20958 0.00033 -0.00079 0.00145 0.00066 2.21024 A15 1.96467 -0.00029 0.00252 -0.00057 0.00195 1.96663 A16 1.88842 0.00002 -0.00397 0.00061 -0.00335 1.88507 A17 1.87093 0.00023 0.00242 0.00074 0.00317 1.87410 A18 1.93391 0.00018 -0.00066 0.00066 0.00001 1.93393 A19 1.90910 0.00001 -0.00243 0.00036 -0.00209 1.90701 A20 1.89455 -0.00015 0.00224 -0.00188 0.00038 1.89493 A21 1.91151 0.00007 -0.00176 0.00149 -0.00029 1.91122 A22 1.93029 -0.00019 -0.00061 0.00061 -0.00000 1.93029 A23 1.86543 0.00006 0.00129 -0.00131 -0.00002 1.86541 A24 1.90626 0.00003 -0.00207 0.00101 -0.00106 1.90520 A25 1.92091 0.00002 0.00337 -0.00084 0.00253 1.92344 A26 1.92918 0.00000 -0.00012 -0.00100 -0.00111 1.92807 A27 1.94008 -0.00012 0.00093 -0.00091 0.00001 1.94009 A28 1.93047 -0.00043 -0.00373 0.00265 -0.00109 1.92938 A29 1.87943 0.00024 -0.00017 -0.00026 -0.00043 1.87900 A30 1.91931 0.00047 -0.00251 0.00238 -0.00014 1.91917 A31 1.90481 -0.00015 0.00280 -0.00216 0.00064 1.90544 A32 1.88844 -0.00001 0.00293 -0.00187 0.00106 1.88950 A33 1.92444 0.00004 -0.00087 0.00040 -0.00047 1.92397 A34 1.93316 -0.00010 0.00102 -0.00093 0.00008 1.93324 A35 1.93245 0.00000 0.00022 0.00011 0.00033 1.93277 A36 1.89327 0.00003 -0.00027 0.00020 -0.00007 1.89319 A37 1.89063 0.00001 -0.00088 0.00062 -0.00027 1.89036 A38 1.88868 0.00002 0.00078 -0.00038 0.00040 1.88908 A39 1.98744 0.00005 0.00096 -0.00081 0.00014 1.98758 A40 2.14141 -0.00001 0.00378 -0.00125 0.00251 2.14392 A41 2.15429 -0.00004 -0.00465 0.00206 -0.00261 2.15168 A42 1.93264 -0.00015 0.00072 -0.00104 -0.00032 1.93232 A43 2.10110 0.00008 -0.00057 0.00049 -0.00007 2.10103 A44 2.24933 0.00006 -0.00013 0.00053 0.00040 2.24973 A45 1.99011 0.00033 -0.00125 0.00135 0.00010 1.99020 A46 2.08938 -0.00024 0.00010 -0.00046 -0.00035 2.08903 A47 2.20365 -0.00009 0.00116 -0.00090 0.00026 2.20391 A48 2.11590 -0.00007 0.00100 -0.00080 0.00020 2.11610 A49 2.09742 -0.00014 0.00006 -0.00029 -0.00023 2.09719 A50 2.06986 0.00021 -0.00106 0.00109 0.00003 2.06990 A51 2.11166 -0.00011 0.00059 -0.00062 -0.00003 2.11163 A52 2.09678 0.00010 -0.00070 0.00078 0.00008 2.09687 A53 2.07468 0.00001 0.00010 -0.00016 -0.00006 2.07463 A54 2.09302 -0.00019 0.00117 -0.00100 0.00017 2.09319 A55 2.10048 -0.00004 0.00083 -0.00074 0.00009 2.10057 A56 2.08967 0.00023 -0.00200 0.00175 -0.00026 2.08941 A57 2.09727 -0.00027 0.00102 -0.00089 0.00013 2.09740 A58 2.09842 -0.00012 0.00140 -0.00123 0.00017 2.09859 A59 2.08749 0.00039 -0.00242 0.00212 -0.00030 2.08719 A60 2.09359 -0.00025 0.00179 -0.00152 0.00027 2.09387 A61 2.08965 0.00022 -0.00199 0.00170 -0.00029 2.08936 A62 2.09994 0.00002 0.00020 -0.00019 0.00001 2.09995 A63 2.11073 -0.00005 -0.00007 -0.00008 -0.00015 2.11058 A64 2.08063 0.00006 -0.00099 0.00090 -0.00010 2.08053 A65 2.09181 -0.00001 0.00106 -0.00081 0.00025 2.09206 A66 2.10410 0.00017 -0.00061 0.00061 -0.00000 2.10410 A67 2.13617 0.00004 -0.00003 0.00011 0.00008 2.13625 A68 2.04251 -0.00021 0.00065 -0.00066 -0.00002 2.04249 A69 2.09232 0.00010 -0.00042 0.00038 -0.00004 2.09228 A70 2.08968 -0.00001 -0.00024 0.00004 -0.00020 2.08949 A71 2.10118 -0.00009 0.00066 -0.00042 0.00024 2.10142 A72 2.06903 0.00004 0.00032 -0.00012 0.00021 2.06924 A73 2.07450 0.00011 -0.00060 0.00047 -0.00013 2.07436 A74 2.13965 -0.00015 0.00028 -0.00035 -0.00007 2.13958 A75 2.06126 0.00007 -0.00015 0.00021 0.00006 2.06132 A76 2.10186 -0.00006 -0.00023 0.00001 -0.00022 2.10164 A77 2.12006 -0.00001 0.00038 -0.00022 0.00016 2.12022 A78 2.08134 -0.00005 0.00010 -0.00024 -0.00014 2.08120 A79 2.11973 0.00000 0.00040 -0.00019 0.00021 2.11994 A80 2.08211 0.00005 -0.00051 0.00043 -0.00007 2.08204 A81 2.07991 -0.00015 0.00029 -0.00056 -0.00027 2.07964 A82 2.05384 -0.00008 0.00019 -0.00016 0.00003 2.05387 A83 2.14927 0.00023 -0.00046 0.00067 0.00021 2.14948 A84 3.13746 0.00035 0.00527 -0.00471 0.00056 3.13803 A85 3.14123 0.00005 -0.00192 0.00195 0.00003 3.14126 D1 0.00060 -0.00002 -0.00168 0.00080 -0.00088 -0.00029 D2 3.13269 0.00007 0.00310 0.00050 0.00365 3.13633 D3 0.00392 0.00003 0.00100 -0.00008 0.00092 0.00484 D4 -3.12280 0.00002 0.00017 0.00053 0.00071 -3.12209 D5 1.26781 -0.00021 0.01429 -0.00583 0.00846 1.27627 D6 -0.83397 -0.00018 0.01838 -0.00843 0.00995 -0.82402 D7 -2.93489 -0.00012 0.01809 -0.00677 0.01132 -2.92358 D8 0.00556 0.00004 -0.00060 -0.00008 -0.00068 0.00488 D9 3.07635 -0.00004 0.00412 -0.00252 0.00169 3.07804 D10 -0.00740 -0.00003 0.00127 -0.00052 0.00075 -0.00665 D11 -3.13317 0.00002 -0.00132 0.00195 0.00062 -3.13255 D12 -3.07130 0.00006 -0.00448 0.00223 -0.00220 -3.07350 D13 0.08611 0.00011 -0.00706 0.00470 -0.00233 0.08378 D14 -1.49653 0.00020 0.02388 0.00407 0.02794 -1.46859 D15 2.64361 0.00015 0.02584 0.00317 0.02900 2.67261 D16 0.60347 0.00019 0.02394 0.00467 0.02863 0.63210 D17 1.55944 0.00011 0.02999 0.00103 0.03101 1.59045 D18 -0.58361 0.00005 0.03194 0.00014 0.03208 -0.55153 D19 -2.62374 0.00010 0.03005 0.00163 0.03171 -2.59204 D20 -0.00219 -0.00004 -0.00026 0.00067 0.00043 -0.00176 D21 3.13056 -0.00002 0.00082 -0.00059 0.00022 3.13079 D22 -0.00202 0.00002 0.00099 -0.00098 -0.00000 -0.00202 D23 -3.13458 -0.00000 -0.00011 0.00032 0.00021 -3.13437 D24 0.00554 0.00001 -0.00132 0.00086 -0.00045 0.00509 D25 3.13054 -0.00005 0.00141 -0.00176 -0.00033 3.13021 D26 -0.00496 0.00000 0.00186 -0.00129 0.00058 -0.00438 D27 -3.13697 -0.00009 -0.00308 -0.00097 -0.00400 -3.14098 D28 0.00814 0.00003 -0.00109 0.00125 0.00016 0.00830 D29 3.14011 0.00003 -0.00021 0.00055 0.00035 3.14046 D30 1.07452 0.00019 0.03149 0.00003 0.03151 1.10603 D31 -3.09230 0.00003 0.02832 0.00235 0.03067 -3.06164 D32 -0.97141 0.00007 0.02898 0.00124 0.03021 -0.94120 D33 -3.09135 0.00015 0.02767 0.00090 0.02856 -3.06279 D34 -0.97499 -0.00002 0.02450 0.00321 0.02772 -0.94727 D35 1.14590 0.00002 0.02516 0.00210 0.02726 1.17316 D36 -1.00335 0.00008 0.02848 -0.00078 0.02770 -0.97565 D37 1.11301 -0.00009 0.02531 0.00154 0.02686 1.13987 D38 -3.04929 -0.00005 0.02598 0.00042 0.02641 -3.02288 D39 -1.01562 -0.00010 0.00747 -0.00089 0.00659 -1.00904 D40 1.12175 0.00011 0.00228 0.00337 0.00565 1.12741 D41 -3.10122 0.00000 0.00362 0.00245 0.00607 -3.09515 D42 -3.12054 -0.00009 0.01138 -0.00377 0.00762 -3.11292 D43 -0.98316 0.00012 0.00619 0.00049 0.00669 -0.97647 D44 1.07706 0.00001 0.00753 -0.00044 0.00710 1.08416 D45 1.04677 -0.00014 0.00862 -0.00275 0.00586 1.05264 D46 -3.09903 0.00007 0.00343 0.00151 0.00493 -3.09410 D47 -1.03882 -0.00004 0.00477 0.00058 0.00535 -1.03347 D48 -0.00407 -0.00009 0.00881 -0.00052 0.00828 0.00422 D49 -3.11443 -0.00015 0.00871 -0.00291 0.00579 -3.10864 D50 2.07032 0.00004 0.00927 0.00004 0.00932 2.07964 D51 -1.04004 -0.00002 0.00918 -0.00235 0.00683 -1.03321 D52 -2.10570 0.00009 0.00882 0.00012 0.00893 -2.09677 D53 1.06712 0.00004 0.00872 -0.00228 0.00644 1.07356 D54 1.01375 -0.00012 -0.00758 0.00559 -0.00200 1.01175 D55 3.10956 -0.00012 -0.00784 0.00549 -0.00235 3.10722 D56 -1.07831 -0.00016 -0.00605 0.00448 -0.00157 -1.07989 D57 -1.13007 0.00019 -0.00171 0.00118 -0.00053 -1.13060 D58 0.96574 0.00018 -0.00196 0.00109 -0.00087 0.96487 D59 3.06105 0.00014 -0.00018 0.00008 -0.00010 3.06095 D60 3.08414 0.00001 -0.00548 0.00336 -0.00212 3.08202 D61 -1.10323 0.00001 -0.00573 0.00327 -0.00246 -1.10570 D62 0.99208 -0.00003 -0.00395 0.00225 -0.00169 0.99038 D63 2.27462 0.00003 -0.02184 0.00066 -0.02118 2.25344 D64 -0.87738 0.00013 -0.01652 0.00031 -0.01621 -0.89359 D65 -1.85910 -0.00009 -0.02497 0.00295 -0.02201 -1.88110 D66 1.27209 0.00001 -0.01964 0.00260 -0.01704 1.25505 D67 0.21993 -0.00001 -0.02127 0.00058 -0.02068 0.19925 D68 -2.93208 0.00009 -0.01595 0.00024 -0.01571 -2.94778 D69 -0.00758 -0.00004 -0.00019 -0.00062 -0.00082 -0.00840 D70 -3.13882 -0.00005 -0.00113 0.00012 -0.00102 -3.13983 D71 3.11752 -0.00003 0.00072 -0.00130 -0.00058 3.11694 D72 -0.01371 -0.00004 -0.00023 -0.00056 -0.00078 -0.01449 D73 3.01116 -0.00003 0.00300 -0.00126 0.00174 3.01289 D74 -0.13287 -0.00000 0.00310 -0.00095 0.00215 -0.13071 D75 -0.14133 -0.00002 0.00398 -0.00203 0.00195 -0.13938 D76 2.99783 0.00001 0.00409 -0.00172 0.00237 3.00020 D77 3.13471 0.00002 -0.00029 0.00048 0.00018 3.13490 D78 -0.01804 0.00003 -0.00131 0.00119 -0.00012 -0.01816 D79 -0.00448 -0.00000 -0.00040 0.00018 -0.00023 -0.00471 D80 3.12595 0.00000 -0.00142 0.00089 -0.00053 3.12542 D81 -3.13567 -0.00003 0.00048 -0.00076 -0.00028 -3.13595 D82 -0.00121 -0.00001 0.00070 -0.00065 0.00005 -0.00116 D83 0.00355 -0.00001 0.00059 -0.00047 0.00013 0.00368 D84 3.13801 0.00001 0.00081 -0.00035 0.00046 3.13847 D85 0.00225 0.00001 -0.00020 0.00031 0.00010 0.00236 D86 3.13913 0.00000 -0.00013 0.00026 0.00013 3.13926 D87 -3.12831 0.00000 0.00080 -0.00040 0.00040 -3.12791 D88 0.00856 -0.00000 0.00087 -0.00044 0.00043 0.00899 D89 3.14108 -0.00001 0.00064 -0.00037 0.00026 3.14134 D90 0.00098 -0.00001 0.00063 -0.00051 0.00012 0.00110 D91 0.00417 -0.00001 0.00056 -0.00032 0.00023 0.00440 D92 -3.13593 -0.00000 0.00055 -0.00046 0.00009 -3.13584 D93 3.14119 0.00001 -0.00045 0.00009 -0.00036 3.14083 D94 0.00182 0.00000 -0.00073 0.00028 -0.00045 0.00137 D95 -0.00189 0.00000 -0.00045 0.00023 -0.00022 -0.00211 D96 -3.14127 -0.00000 -0.00073 0.00042 -0.00031 -3.14158 D97 -0.00041 0.00001 -0.00017 0.00026 0.00009 -0.00031 D98 -3.13482 -0.00001 -0.00038 0.00014 -0.00024 -3.13506 D99 3.13895 0.00001 0.00011 0.00008 0.00019 3.13914 D100 0.00454 -0.00001 -0.00010 -0.00005 -0.00015 0.00439 D101 -3.11557 -0.00003 -0.00301 -0.00053 -0.00354 -3.11912 D102 0.02263 -0.00002 -0.00303 0.00012 -0.00291 0.01972 D103 -0.00358 0.00003 -0.00292 0.00175 -0.00118 -0.00476 D104 3.13462 0.00004 -0.00295 0.00240 -0.00054 3.13407 D105 -0.00610 0.00004 0.00282 0.00278 0.00560 -0.00049 D106 3.11601 0.00001 0.00390 -0.00035 0.00355 3.11956 D107 -3.11750 -0.00002 0.00274 0.00045 0.00320 -3.11430 D108 0.00460 -0.00005 0.00383 -0.00268 0.00114 0.00575 D109 -3.14157 -0.00001 0.00136 -0.00086 0.00050 -3.14107 D110 0.00049 0.00000 0.00024 0.00011 0.00035 0.00084 D111 0.00344 -0.00002 0.00138 -0.00152 -0.00014 0.00330 D112 -3.13769 -0.00001 0.00025 -0.00054 -0.00029 -3.13797 D113 -3.13929 -0.00000 0.00063 -0.00019 0.00044 -3.13885 D114 0.00004 0.00001 -0.00047 0.00040 -0.00007 -0.00003 D115 0.00184 -0.00002 0.00175 -0.00116 0.00059 0.00243 D116 3.14117 -0.00001 0.00066 -0.00058 0.00008 3.14125 D117 -0.00092 -0.00000 -0.00093 0.00028 -0.00064 -0.00156 D118 3.13673 0.00000 -0.00098 -0.00001 -0.00099 3.13574 D119 -3.14023 -0.00001 0.00018 -0.00031 -0.00013 -3.14035 D120 -0.00258 -0.00001 0.00013 -0.00060 -0.00047 -0.00305 D121 3.12001 0.00000 -0.00084 -0.00141 -0.00226 3.11775 D122 -0.00237 0.00003 -0.00191 0.00168 -0.00023 -0.00260 D123 -0.01773 0.00000 -0.00079 -0.00113 -0.00192 -0.01965 D124 -3.14010 0.00003 -0.00187 0.00197 0.00011 -3.14000 Item Value Threshold Converged? Maximum Force 0.000525 0.000002 NO RMS Force 0.000146 0.000001 NO Maximum Displacement 0.206989 0.000006 NO RMS Displacement 0.035307 0.000004 NO Predicted change in Energy=-2.342771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.886301 8.145781 6.752852 2 9 0 -1.901291 10.872510 2.916193 3 9 0 2.392214 9.379302 -0.050551 4 8 0 1.163927 8.391036 4.474074 5 7 0 1.093668 11.279319 4.977107 6 7 0 2.296220 11.057418 5.569498 7 7 0 2.392194 12.878176 4.207353 8 7 0 -0.467725 7.321401 6.521094 9 7 0 3.585355 3.953046 12.045388 10 6 0 3.028921 12.044835 5.071520 11 6 0 1.175758 12.358784 4.171962 12 6 0 -0.021865 10.379477 5.171158 13 6 0 0.015670 9.165767 4.209729 14 6 0 -1.278896 8.314738 4.407741 15 6 0 -1.270356 7.079560 3.507146 16 6 0 -1.422795 7.901422 5.842297 17 6 0 -2.140192 7.418276 8.112053 18 6 0 -0.850656 7.042500 7.816055 19 6 0 2.831447 4.480330 11.324180 20 6 0 0.091680 6.390173 8.726131 21 6 0 -0.205126 6.228855 10.088772 22 6 0 0.686262 5.604330 10.942860 23 6 0 1.909796 5.123830 10.449371 24 6 0 2.219052 5.283053 9.090282 25 6 0 1.318357 5.908822 8.244476 26 6 0 0.125019 9.639803 2.770028 27 6 0 1.222531 9.280732 1.986229 28 6 0 1.321277 9.743057 0.682842 29 6 0 0.363438 10.563152 0.106927 30 6 0 -0.733651 10.931679 0.878867 31 6 0 -0.830543 10.469790 2.181240 32 1 0 4.065532 12.168739 5.354100 33 1 0 0.332425 12.727488 3.602726 34 1 0 0.997139 7.927994 5.315582 35 1 0 -2.134109 8.945235 4.145062 36 1 0 -2.687336 7.296463 9.035735 37 1 0 -1.140571 6.605267 10.491249 38 1 0 0.447328 5.487101 11.994484 39 1 0 3.163812 4.912559 8.706839 40 1 0 1.556540 6.025598 7.192834 41 1 0 1.993251 8.644334 2.401547 42 1 0 0.476298 10.904392 -0.915356 43 1 0 -1.512072 11.575275 0.485056 44 1 0 -0.943721 10.950922 5.038991 45 1 0 0.021854 10.023259 6.203368 46 1 0 -0.389148 6.467409 3.713593 47 1 0 -2.161785 6.471029 3.675838 48 1 0 -1.248187 7.368989 2.453437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808872 0.000000 3 F 8.698884 5.428207 0.000000 4 O 4.653743 4.240314 4.791408 0.000000 5 N 5.367727 3.658230 5.529343 2.932603 0.000000 6 N 6.061063 4.969238 5.866024 3.097037 1.358786 7 N 7.532439 4.911599 5.511068 4.659851 2.198871 8 N 2.565701 5.259353 7.456589 2.827843 4.526252 9 N 9.352662 12.701357 13.310882 9.104058 10.480619 10 C 7.281440 5.506975 5.809137 4.145528 2.083299 11 C 6.396148 3.640631 5.309114 3.979250 1.349163 12 C 3.961837 2.976607 5.839038 2.417835 1.446301 13 C 3.991150 2.874186 4.882985 1.410170 2.493603 14 C 2.848130 3.025605 5.872539 2.444914 3.839528 15 C 3.779247 3.890215 5.600039 2.929275 5.038588 16 C 1.740882 4.197429 7.173847 2.966966 4.300155 17 C 1.712707 6.243858 9.540253 5.009825 5.932401 18 C 2.547838 6.307254 8.823850 4.128671 5.458081 19 C 8.186892 11.573807 12.392632 8.062145 9.462106 20 C 3.980498 7.603859 9.552879 4.820079 6.242028 21 C 4.689527 8.711280 10.930570 6.170427 7.302272 22 C 6.064515 9.943668 11.748012 7.059681 8.243888 23 C 6.767495 10.213740 11.339759 6.850922 8.276581 24 C 6.302651 9.291858 10.018186 5.664117 7.357982 25 C 4.990799 7.962094 9.055654 4.516765 6.290344 26 C 5.211818 2.376313 3.628181 2.354256 2.915047 27 C 6.394632 3.627238 2.350818 2.642795 3.599488 28 C 7.556456 4.080253 1.347995 4.028170 4.566467 29 C 7.782854 3.621695 2.354195 4.942756 4.976423 30 C 6.848272 2.348953 3.611748 4.793869 4.500613 31 C 5.525107 1.359721 4.068933 3.681877 3.489241 32 H 8.152833 6.574692 6.308027 4.844048 3.124927 33 H 6.424604 2.983582 5.366518 4.500607 2.136729 34 H 4.146599 4.777880 5.731310 0.974865 3.369758 35 H 2.829397 2.297545 6.187018 3.360421 4.069250 36 H 2.443866 7.131254 10.616056 6.069519 6.828733 37 H 4.404131 8.727516 11.458856 6.686260 7.566000 38 H 6.756949 10.813603 12.806821 8.093388 9.122013 39 H 7.132717 9.731797 9.860985 5.832293 7.663683 40 H 4.942428 7.330676 8.025727 3.625065 5.720601 41 H 6.556862 4.516314 2.590778 2.246622 3.792876 42 H 8.815806 4.509403 2.597022 5.986297 5.936568 43 H 7.275659 2.560429 4.511389 5.763039 5.201538 44 H 3.818345 2.330099 6.285053 3.363678 2.064614 45 H 3.504885 3.901952 6.718987 2.637980 2.056742 46 H 4.276658 4.725181 5.512156 2.586641 5.191309 47 H 3.577392 4.474142 6.563759 3.922239 5.950708 48 H 4.666026 3.593793 4.854259 3.308451 5.209979 6 7 8 9 10 6 N 0.000000 7 N 2.275920 0.000000 8 N 4.743707 6.664104 0.000000 9 N 9.699027 11.938022 7.634861 0.000000 10 C 1.326584 1.358920 6.052985 10.696799 0.000000 11 C 2.214068 1.323155 5.796092 11.766623 2.083743 12 C 2.447815 3.605565 3.372380 10.078000 3.477160 13 C 3.260097 4.407931 2.996291 10.065419 4.255750 14 C 4.653324 5.860206 2.472039 10.050818 5.736856 15 C 5.726877 6.894092 3.128352 10.307987 6.751667 16 C 4.885265 6.480376 1.307420 8.896604 6.130233 17 C 6.276121 8.099365 2.310342 7.762785 7.574274 18 C 5.573994 7.589065 1.378893 6.863685 6.899779 19 C 8.755621 11.016623 6.482735 1.168994 9.816134 20 C 6.050414 8.234434 2.458112 5.400260 7.345664 21 C 7.070756 9.249358 3.740447 4.834811 8.334117 22 C 7.823117 10.059130 4.881807 3.513836 9.024456 23 C 7.692201 9.966212 5.090510 2.593357 8.835952 24 C 6.763517 9.030994 4.239619 3.516867 7.907467 25 C 5.883857 8.125478 2.855787 4.838519 7.116484 26 C 3.815860 4.206310 4.449363 11.416892 4.417431 27 C 4.141165 4.386697 5.221201 11.625569 4.519108 28 C 5.153394 4.837149 6.568875 12.952132 5.241634 29 C 5.815465 5.127249 7.234730 14.021451 5.826437 30 C 5.585512 4.963726 6.703696 13.858077 5.742334 31 C 4.647822 4.504607 5.373855 12.620203 5.072470 32 H 2.100451 2.149044 6.738619 10.606673 1.081557 33 H 3.242502 2.151959 6.195392 12.603608 3.145546 34 H 3.397850 5.261051 1.991743 8.233429 4.597401 35 H 5.110593 5.996610 3.325537 10.956704 6.092843 36 H 7.141107 8.959376 3.354209 7.719008 8.422449 37 H 7.473742 9.556002 4.089951 5.637729 8.737679 38 H 8.702142 10.910999 5.844654 3.493298 9.879066 39 H 6.953770 9.181058 4.875251 3.499182 8.006442 40 H 5.338685 7.521252 2.495594 5.653215 6.549740 41 H 3.993830 4.620120 4.977673 10.841893 4.445760 42 H 6.737126 5.814519 8.308417 15.032243 6.607510 43 H 6.373603 5.549445 7.457872 14.755454 6.471226 44 H 3.284813 3.941352 3.949256 10.889095 4.120630 45 H 2.577599 4.213447 2.764177 9.147416 3.796091 46 H 5.632386 7.005540 2.935564 9.567523 6.680931 47 H 6.670437 7.878627 3.418838 10.460364 7.743299 48 H 5.989756 6.832257 4.142127 11.271083 6.856497 11 12 13 14 15 11 C 0.000000 12 C 2.519989 0.000000 13 C 3.397438 1.548821 0.000000 14 C 4.736583 2.534971 1.561844 0.000000 15 C 5.856249 3.900912 2.549459 1.528662 0.000000 16 C 5.423152 2.924687 2.516551 1.499830 2.480247 17 C 7.136417 4.680265 4.788485 3.907352 4.698564 18 C 6.756377 4.337948 4.273683 3.663138 4.329459 19 C 10.768730 8.988938 8.972030 8.912616 9.202543 20 C 7.585513 5.344650 5.301659 4.922492 5.437665 21 C 8.630846 6.437715 6.575511 6.146381 6.721325 22 C 9.576394 7.524362 7.646476 7.342748 7.829081 23 C 9.606729 7.694978 7.671904 7.539957 7.882433 24 C 8.680109 6.808435 6.614390 6.584295 6.824574 25 C 7.629398 5.588223 5.346389 5.220603 5.523981 26 C 3.234552 2.516767 1.519673 2.531576 3.007533 27 C 3.775449 3.591592 2.532525 3.613032 3.656888 28 C 4.363159 4.728005 3.804839 4.761918 4.667705 29 C 4.517595 5.082187 4.348173 5.123439 5.134801 30 C 4.065334 4.385809 3.843770 4.427033 4.694115 31 C 3.399486 3.098665 2.555645 3.130907 3.666759 32 H 3.127997 4.465618 5.169992 6.656713 7.601492 33 H 1.082212 2.845814 3.626934 4.766211 5.871723 34 H 4.579484 2.658759 1.928283 2.480742 3.021889 35 H 4.754814 2.751636 2.162028 1.094494 2.152614 36 H 8.012919 5.616464 5.838739 4.943574 5.711408 37 H 8.854475 6.618122 6.881173 6.320641 7.001392 38 H 10.437552 8.409118 8.620982 8.278530 8.804617 39 H 8.942245 7.248226 6.944392 7.056538 7.168999 40 H 7.027083 5.053197 4.597157 4.586568 4.763032 41 H 4.195211 3.839552 2.729880 3.852323 3.784442 42 H 5.337162 6.129384 5.431528 6.174332 6.102349 43 H 4.629426 5.060652 4.691792 5.106166 5.422445 44 H 2.688123 1.092628 2.189723 2.731352 4.176204 45 H 3.303450 1.092822 2.170237 2.799155 4.195805 46 H 6.112881 4.190903 2.773294 2.164744 1.092647 47 H 6.786087 4.700128 3.505418 2.171276 1.092434 48 H 5.807486 4.237088 2.812527 2.171334 1.092961 16 17 18 19 20 16 C 0.000000 17 C 2.428966 0.000000 18 C 2.227287 1.375400 0.000000 19 C 7.736503 6.608062 5.694693 0.000000 20 C 3.590823 2.532853 1.463478 4.231273 0.000000 21 C 4.723637 3.011083 2.498794 3.715420 1.403890 22 C 5.978336 4.392348 3.769266 2.451652 2.425894 23 C 6.328216 5.208641 4.270333 1.424367 2.806907 24 C 5.537898 4.951679 3.760641 2.451467 2.425702 25 C 4.153894 3.775917 2.484630 3.716800 1.403006 26 C 3.854418 6.213179 5.758499 10.349803 6.785011 27 C 4.875399 7.232037 6.579867 10.622137 7.420272 28 C 6.127114 8.519362 7.930512 11.967245 8.800468 29 C 6.570381 8.957703 8.561522 12.996866 9.580099 30 C 5.856024 8.163414 7.953865 12.784145 9.104175 31 C 4.511166 6.797166 6.595291 11.527235 7.767199 32 H 6.969223 8.287594 7.517210 9.812056 7.781640 33 H 5.602446 7.391589 7.174323 11.570720 8.152841 34 H 2.476735 4.233545 3.232771 7.166192 3.849233 35 H 2.115684 4.250724 4.329416 9.804685 5.698129 36 H 3.487561 1.080460 2.219349 6.604887 2.939413 37 H 4.834503 2.705698 2.726149 4.581053 2.163411 38 H 6.868458 5.049552 4.643630 2.673372 3.409421 39 H 6.178663 5.896173 4.630994 2.673530 3.409063 40 H 3.770823 4.055902 2.686464 4.591433 2.151681 41 H 4.905105 7.155309 6.322229 9.882048 6.978365 42 H 7.634806 10.024626 9.639116 14.022180 10.652905 43 H 6.496553 8.708975 8.644482 13.663491 9.867757 44 H 3.189712 4.832684 4.795467 9.778755 5.955459 45 H 2.592215 3.886316 3.499565 8.052365 4.423633 46 H 2.766984 4.828742 4.168203 8.499514 5.036140 47 H 2.699199 4.536270 4.380301 9.348389 5.530832 48 H 3.434873 5.728703 5.387235 10.182231 6.488453 21 22 23 24 25 21 C 0.000000 22 C 1.383500 0.000000 23 C 2.413298 1.404082 0.000000 24 C 2.787142 2.425843 1.402896 0.000000 25 C 2.413472 2.788106 2.414037 1.385000 0.000000 26 C 8.081310 9.132099 9.085800 7.956875 6.731557 27 C 8.775156 9.696637 9.453938 8.212311 7.109474 28 C 10.156330 11.081529 10.819829 9.559428 8.478188 29 C 10.897092 11.921056 11.787434 10.584111 9.423076 30 C 10.354624 11.475224 11.502759 10.394843 9.148335 31 C 8.994762 10.136044 10.220115 9.161721 7.885622 32 H 8.714234 9.259869 8.957663 8.048678 7.422117 33 H 9.197282 10.234362 10.352791 9.438869 8.307353 34 H 5.207288 6.096090 5.920479 4.768348 3.571926 35 H 6.813764 8.082463 8.408366 7.537691 6.159913 36 H 2.900006 4.228664 5.277530 5.303719 4.312448 37 H 1.085693 2.131465 3.391334 3.872728 3.402844 38 H 2.146540 1.084779 2.158276 3.408084 3.872867 39 H 3.871966 3.408313 2.157223 1.084835 2.147563 40 H 3.395768 3.872667 3.397501 2.142570 1.084583 41 H 8.352295 9.159906 8.784554 7.489217 6.486782 42 H 11.975634 12.990460 12.830699 11.608162 10.467441 43 H 11.069041 12.241345 12.353862 11.294391 10.016418 44 H 6.952965 8.130102 8.448063 7.651198 6.388654 45 H 5.435567 6.513921 6.752576 5.969213 4.772383 46 H 6.382294 7.359601 7.243001 6.092142 4.874064 47 H 6.709164 7.853162 8.017074 7.065354 5.770608 48 H 7.790136 8.884055 8.885301 7.773068 6.500413 26 27 28 29 30 26 C 0.000000 27 C 1.395638 0.000000 28 C 2.407911 1.386474 0.000000 29 C 2.828696 2.431957 1.386250 0.000000 30 C 2.445965 2.789000 2.382011 1.391154 0.000000 31 C 1.395940 2.380546 2.720967 2.395220 1.385245 32 H 5.347952 5.269326 5.935951 6.619383 6.677588 33 H 3.204716 3.909665 4.290732 4.111682 3.432325 34 H 3.189158 3.600735 4.986161 5.871603 5.630470 35 H 2.734375 4.005016 4.956126 5.016168 4.071274 36 H 7.256699 8.301802 9.582568 9.985094 9.141454 37 H 8.392103 9.223759 10.588261 11.214323 10.548996 38 H 10.121236 10.731158 12.117351 12.926227 12.433627 39 H 8.174768 8.247188 9.545322 10.664417 10.615892 40 H 5.888373 6.149487 7.500322 8.498409 8.317498 41 H 2.148727 1.082359 2.147717 3.406381 3.871239 42 H 3.912114 3.407687 2.148704 1.083626 2.164245 43 H 3.412802 3.872532 3.379943 2.164467 1.084087 44 H 2.830095 4.098968 5.056203 5.117059 4.165469 45 H 3.456227 4.447160 5.678311 6.129825 5.454018 46 H 3.349442 3.673701 4.779212 5.509041 5.299439 47 H 4.011370 4.711985 5.638786 5.988267 5.455273 48 H 2.672550 3.158717 3.920886 4.278565 3.928967 31 32 33 34 35 31 C 0.000000 32 H 6.076596 0.000000 33 H 2.910381 4.161202 0.000000 34 H 4.430040 5.234543 5.139151 0.000000 35 H 2.807161 7.091425 4.547896 3.494226 0.000000 36 H 7.778290 9.104655 8.254246 5.273872 5.190683 37 H 9.169892 9.189452 9.332902 5.753863 6.836421 38 H 11.079707 10.091105 11.084133 7.132179 8.957451 39 H 9.456275 8.044011 9.754068 5.028712 8.070952 40 H 7.110913 6.885794 7.700822 2.730588 5.606611 41 H 3.369664 5.043149 4.568733 3.161801 4.490601 42 H 3.389044 7.333979 4.874161 6.924941 6.021657 43 H 2.136263 7.427615 3.801267 6.552311 4.549691 44 H 2.900179 5.164784 2.616791 3.602990 2.497782 45 H 4.135635 4.655714 3.764658 2.475779 3.169690 46 H 4.308363 7.418935 6.302503 2.573221 3.061156 47 H 4.471702 8.605808 6.735704 3.845817 2.518458 48 H 3.140619 7.725740 5.703746 3.680469 2.476088 36 37 38 39 40 36 H 0.000000 37 H 2.233552 0.000000 38 H 4.674837 2.455897 0.000000 39 H 6.326698 4.957529 4.303255 0.000000 40 H 4.798111 4.299996 4.957437 2.472730 0.000000 41 H 8.230256 8.911897 10.216773 7.419776 5.477675 42 H 11.047622 12.296641 14.000423 11.649525 9.524300 43 H 9.633462 11.178680 13.167082 11.569503 9.230903 44 H 5.689396 6.974997 8.953616 8.172317 5.928672 45 H 4.774666 5.605339 7.368500 6.500656 4.394951 46 H 5.856125 6.820577 8.380564 6.322467 4.010738 47 H 5.448490 6.892802 8.773566 7.490113 5.137471 48 H 6.738180 8.074731 9.871568 8.037713 5.668604 41 42 43 44 45 41 H 0.000000 42 H 4.290787 0.000000 43 H 4.954861 2.522867 0.000000 44 H 4.571900 6.121509 4.631540 0.000000 45 H 4.499076 7.187429 6.120520 1.774448 0.000000 46 H 3.483718 6.470161 6.146113 4.708091 4.360271 47 H 4.859156 6.906030 6.054465 4.838523 4.875963 48 H 3.483693 5.178966 4.651560 4.428097 4.766564 46 47 48 46 H 0.000000 47 H 1.773043 0.000000 48 H 1.771662 1.770666 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2385576 0.0701468 0.0647346 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3121.6798244395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= -0.022000 0.005366 -0.003195 Rot= 1.000000 -0.000056 -0.000076 0.000643 Ang= -0.07 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40318668. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3151 1758. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.59D-15 for 2787 2674. Error on total polarization charges = 0.00992 SCF Done: E(RM06L) = -1795.28888196 A.U. after 11 cycles NFock= 11 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 -0.000330627 -0.000011259 0.000328839 2 9 0.000027363 -0.000076682 0.000008150 3 9 0.000109949 -0.000036005 0.000002046 4 8 -0.000240427 -0.000912834 0.000242147 5 7 -0.000077139 0.000771728 -0.000022298 6 7 0.000115350 -0.000253724 -0.000226750 7 7 0.000194639 0.000221087 -0.000189738 8 7 0.000375423 -0.000010919 -0.000105194 9 7 0.000480860 -0.000325085 0.000276997 10 6 0.000158719 -0.000279890 0.000332949 11 6 -0.000265307 0.000035638 -0.000386326 12 6 -0.000314208 0.000206195 0.000574045 13 6 0.000614011 0.000077103 -0.000024072 14 6 -0.000987450 -0.000494281 -0.000318485 15 6 0.000100166 0.000121307 -0.000126615 16 6 0.000734661 -0.000052084 0.000083062 17 6 -0.000091426 0.000111437 0.000068787 18 6 -0.000291877 0.000203637 -0.000224675 19 6 -0.000904867 0.000630814 -0.000484393 20 6 -0.000234065 0.000066799 -0.000025078 21 6 -0.000262546 0.000118371 0.000496439 22 6 -0.000306292 -0.000002984 0.000589250 23 6 0.000280827 -0.000128316 -0.000126472 24 6 0.000440868 -0.000110713 -0.000381021 25 6 0.000492134 -0.000230702 -0.000157230 26 6 -0.000086858 0.000335652 0.000234784 27 6 -0.000123847 0.000106163 -0.000141404 28 6 0.000255832 -0.000149773 -0.000133748 29 6 -0.000462163 0.000164715 0.000260330 30 6 -0.000011737 0.000138280 -0.000233839 31 6 0.000286285 -0.000258444 -0.000120778 32 1 -0.000054907 -0.000004456 -0.000002385 33 1 -0.000052011 -0.000222210 0.000304084 34 1 0.000134025 0.000503071 -0.000104103 35 1 0.000064479 -0.000184686 0.000064830 36 1 -0.000012943 -0.000048131 0.000002556 37 1 0.000150790 -0.000114110 -0.000046086 38 1 -0.000131512 0.000072376 -0.000066832 39 1 -0.000005513 0.000026538 -0.000113803 40 1 0.000034815 -0.000021165 0.000028431 41 1 0.000060535 -0.000072852 -0.000054187 42 1 0.000005468 0.000005331 -0.000052247 43 1 0.000089888 -0.000023644 0.000004467 44 1 0.000305136 -0.000253146 0.000191378 45 1 -0.000296492 0.000204360 -0.000165317 46 1 -0.000040402 -0.000069675 0.000008737 47 1 0.000104627 0.000184214 -0.000031895 48 1 -0.000032233 0.000042953 -0.000037336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987450 RMS 0.000275567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000626964 RMS 0.000172257 Search for a local minimum. Step number 9 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -1.95D-05 DEPred=-2.34D-05 R= 8.33D-01 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 7.4237D-01 3.8225D-01 Trust test= 8.33D-01 RLast= 1.27D-01 DXMaxT set to 4.41D-01 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00081 0.00389 0.00468 0.00769 0.00814 Eigenvalues --- 0.01058 0.01230 0.01323 0.01543 0.01674 Eigenvalues --- 0.01744 0.01779 0.01824 0.01918 0.02047 Eigenvalues --- 0.02056 0.02082 0.02125 0.02134 0.02155 Eigenvalues --- 0.02173 0.02174 0.02191 0.02206 0.02208 Eigenvalues --- 0.02216 0.02229 0.02230 0.02237 0.02246 Eigenvalues --- 0.02256 0.02267 0.02331 0.02436 0.02492 Eigenvalues --- 0.02547 0.02997 0.04090 0.04444 0.04977 Eigenvalues --- 0.05035 0.05379 0.05497 0.05620 0.05659 Eigenvalues --- 0.05907 0.07128 0.07952 0.09598 0.12608 Eigenvalues --- 0.15665 0.15983 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16014 0.16040 0.16069 0.16349 0.18046 Eigenvalues --- 0.18348 0.19102 0.20787 0.22010 0.22327 Eigenvalues --- 0.22487 0.23127 0.23364 0.23515 0.23697 Eigenvalues --- 0.24073 0.24493 0.24833 0.24975 0.24993 Eigenvalues --- 0.24998 0.25007 0.25250 0.25501 0.25992 Eigenvalues --- 0.26912 0.28828 0.29581 0.29751 0.30329 Eigenvalues --- 0.31122 0.33136 0.33719 0.34426 0.34468 Eigenvalues --- 0.34533 0.34579 0.34694 0.35077 0.35375 Eigenvalues --- 0.35399 0.35422 0.35451 0.35518 0.35553 Eigenvalues --- 0.35676 0.35920 0.36009 0.36346 0.36694 Eigenvalues --- 0.38504 0.39084 0.41449 0.42202 0.42283 Eigenvalues --- 0.43025 0.43170 0.44658 0.45157 0.46429 Eigenvalues --- 0.46681 0.46688 0.46923 0.47154 0.47383 Eigenvalues --- 0.47928 0.48287 0.49357 0.50725 0.51570 Eigenvalues --- 0.51923 0.53353 0.54140 0.56712 0.59074 Eigenvalues --- 0.62808 0.64759 1.23696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.37649775D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.93587 -1.65714 0.35886 0.08226 0.35709 RFO-DIIS coefs: -0.16493 -0.01424 0.15454 -0.05231 Iteration 1 RMS(Cart)= 0.02072147 RMS(Int)= 0.00004629 Iteration 2 RMS(Cart)= 0.00011420 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28979 0.00048 0.00148 0.00025 0.00173 3.29152 R2 3.23655 -0.00020 -0.00007 -0.00021 -0.00028 3.23626 R3 2.56950 -0.00004 0.00014 -0.00002 0.00012 2.56962 R4 2.54734 0.00010 -0.00074 0.00038 -0.00036 2.54698 R5 2.66484 0.00016 -0.00059 0.00026 -0.00033 2.66451 R6 1.84223 -0.00035 -0.00072 0.00004 -0.00067 1.84155 R7 2.56773 0.00004 0.00026 -0.00013 0.00014 2.56787 R8 2.54955 -0.00015 0.00019 -0.00013 0.00006 2.54961 R9 2.73311 0.00021 -0.00040 0.00057 0.00017 2.73328 R10 2.50688 -0.00010 -0.00016 -0.00007 -0.00023 2.50665 R11 2.56799 0.00038 0.00018 0.00026 0.00044 2.56842 R12 2.50040 0.00033 -0.00006 0.00022 0.00017 2.50057 R13 2.47067 -0.00006 -0.00045 0.00027 -0.00017 2.47049 R14 2.60573 0.00003 -0.00009 0.00018 0.00010 2.60583 R15 2.20908 0.00063 0.00008 0.00022 0.00030 2.20938 R16 2.04385 -0.00005 -0.00001 -0.00009 -0.00010 2.04375 R17 2.04508 -0.00020 -0.00008 -0.00021 -0.00030 2.04479 R18 2.92685 0.00059 0.00061 0.00078 0.00139 2.92824 R19 2.06477 -0.00041 -0.00033 -0.00026 -0.00059 2.06418 R20 2.06513 -0.00023 -0.00009 -0.00034 -0.00043 2.06470 R21 2.95146 0.00041 0.00005 0.00150 0.00155 2.95301 R22 2.87177 0.00027 0.00083 -0.00054 0.00029 2.87205 R23 2.88875 -0.00011 -0.00009 -0.00015 -0.00024 2.88851 R24 2.83427 0.00005 -0.00026 0.00077 0.00051 2.83477 R25 2.06829 -0.00017 -0.00015 -0.00016 -0.00031 2.06798 R26 2.06480 0.00001 -0.00001 -0.00002 -0.00003 2.06478 R27 2.06440 -0.00019 -0.00016 -0.00014 -0.00030 2.06410 R28 2.06540 0.00005 0.00008 0.00000 0.00009 2.06548 R29 2.59913 0.00004 0.00004 -0.00016 -0.00013 2.59900 R30 2.04177 0.00001 0.00005 -0.00004 0.00001 2.04179 R31 2.76557 0.00002 -0.00006 0.00017 0.00011 2.76568 R32 2.69166 -0.00054 -0.00030 -0.00044 -0.00075 2.69092 R33 2.65297 0.00040 0.00021 0.00027 0.00048 2.65344 R34 2.65130 0.00060 0.00037 0.00044 0.00081 2.65211 R35 2.61444 -0.00016 -0.00018 0.00001 -0.00017 2.61427 R36 2.05166 -0.00019 -0.00007 -0.00020 -0.00028 2.05139 R37 2.65333 0.00049 0.00035 0.00032 0.00067 2.65400 R38 2.04993 -0.00004 0.00002 -0.00010 -0.00008 2.04986 R39 2.65109 0.00035 0.00020 0.00022 0.00042 2.65151 R40 2.61727 -0.00020 -0.00020 -0.00004 -0.00024 2.61703 R41 2.05004 0.00003 0.00009 -0.00004 0.00004 2.05008 R42 2.04956 -0.00002 0.00003 -0.00010 -0.00007 2.04949 R43 2.63737 0.00022 0.00024 0.00004 0.00028 2.63765 R44 2.63794 -0.00018 -0.00002 -0.00030 -0.00032 2.63762 R45 2.62006 0.00010 0.00020 -0.00001 0.00019 2.62025 R46 2.04536 0.00007 0.00004 0.00013 0.00016 2.04553 R47 2.61963 0.00025 0.00030 0.00019 0.00048 2.62012 R48 2.62890 -0.00027 -0.00027 -0.00010 -0.00037 2.62853 R49 2.04776 0.00005 0.00008 0.00005 0.00013 2.04788 R50 2.61773 0.00008 0.00004 0.00009 0.00013 2.61786 R51 2.04863 -0.00008 -0.00005 -0.00009 -0.00014 2.04848 A1 1.56004 -0.00005 -0.00026 0.00021 -0.00005 1.55999 A2 1.85819 -0.00017 0.00046 -0.00112 -0.00067 1.85752 A3 1.91451 0.00019 -0.00035 0.00050 0.00015 1.91467 A4 2.12060 -0.00025 -0.00198 -0.00053 -0.00250 2.11809 A5 2.24567 0.00005 0.00199 -0.00030 0.00170 2.24736 A6 1.77583 0.00000 0.00074 -0.00072 0.00002 1.77586 A7 1.77936 -0.00007 0.00074 -0.00069 0.00005 1.77940 A8 1.95460 -0.00029 -0.00046 0.00012 -0.00034 1.95426 A9 2.02236 -0.00002 -0.00088 0.00083 -0.00005 2.02231 A10 2.11363 0.00000 0.00053 -0.00039 0.00015 2.11377 A11 2.14716 0.00002 0.00036 -0.00045 -0.00009 2.14707 A12 1.93269 -0.00009 -0.00026 0.00007 -0.00019 1.93250 A13 2.14013 -0.00026 -0.00051 -0.00066 -0.00117 2.13896 A14 2.21024 0.00036 0.00077 0.00059 0.00136 2.21160 A15 1.96663 -0.00054 -0.00183 -0.00102 -0.00284 1.96378 A16 1.88507 0.00011 0.00204 -0.00021 0.00182 1.88689 A17 1.87410 0.00028 -0.00042 0.00088 0.00046 1.87456 A18 1.93393 0.00023 -0.00027 0.00019 -0.00010 1.93383 A19 1.90701 0.00013 0.00120 0.00074 0.00196 1.90897 A20 1.89493 -0.00021 -0.00069 -0.00057 -0.00127 1.89365 A21 1.91122 0.00007 0.00063 0.00078 0.00141 1.91263 A22 1.93029 -0.00029 -0.00226 0.00100 -0.00126 1.92903 A23 1.86541 0.00015 0.00083 -0.00057 0.00026 1.86567 A24 1.90520 0.00017 0.00019 0.00103 0.00122 1.90642 A25 1.92344 -0.00013 -0.00096 -0.00138 -0.00234 1.92111 A26 1.92807 0.00003 0.00158 -0.00090 0.00068 1.92874 A27 1.94009 -0.00011 -0.00073 -0.00026 -0.00099 1.93910 A28 1.92938 -0.00055 -0.00267 0.00134 -0.00133 1.92805 A29 1.87900 0.00029 0.00172 -0.00042 0.00131 1.88030 A30 1.91917 0.00055 0.00114 0.00105 0.00219 1.92135 A31 1.90544 -0.00020 0.00038 -0.00095 -0.00057 1.90487 A32 1.88950 0.00002 0.00023 -0.00085 -0.00063 1.88887 A33 1.92397 0.00012 -0.00013 0.00057 0.00044 1.92441 A34 1.93324 -0.00012 -0.00004 -0.00028 -0.00033 1.93292 A35 1.93277 -0.00004 -0.00004 -0.00033 -0.00038 1.93240 A36 1.89319 0.00001 0.00026 0.00002 0.00028 1.89347 A37 1.89036 0.00001 0.00007 0.00024 0.00030 1.89067 A38 1.88908 0.00003 -0.00010 -0.00020 -0.00031 1.88877 A39 1.98758 0.00010 0.00019 -0.00036 -0.00018 1.98740 A40 2.14392 -0.00009 -0.00111 -0.00077 -0.00189 2.14203 A41 2.15168 -0.00001 0.00096 0.00111 0.00207 2.15375 A42 1.93232 -0.00008 -0.00019 0.00003 -0.00016 1.93216 A43 2.10103 0.00005 0.00048 -0.00001 0.00046 2.10149 A44 2.24973 0.00003 -0.00028 -0.00006 -0.00034 2.24939 A45 1.99020 0.00032 0.00072 0.00001 0.00073 1.99093 A46 2.08903 -0.00021 -0.00053 0.00023 -0.00030 2.08873 A47 2.20391 -0.00011 -0.00018 -0.00023 -0.00041 2.20350 A48 2.11610 -0.00009 -0.00006 -0.00030 -0.00035 2.11574 A49 2.09719 -0.00012 -0.00027 0.00016 -0.00012 2.09707 A50 2.06990 0.00021 0.00033 0.00014 0.00047 2.07037 A51 2.11163 -0.00011 -0.00016 -0.00006 -0.00022 2.11141 A52 2.09687 0.00009 -0.00001 0.00003 0.00002 2.09688 A53 2.07463 0.00002 0.00016 0.00004 0.00020 2.07483 A54 2.09319 -0.00023 -0.00024 -0.00032 -0.00056 2.09263 A55 2.10057 -0.00005 -0.00001 -0.00021 -0.00023 2.10035 A56 2.08941 0.00028 0.00025 0.00053 0.00078 2.09019 A57 2.09740 -0.00029 -0.00041 -0.00020 -0.00061 2.09679 A58 2.09859 -0.00017 -0.00004 -0.00043 -0.00047 2.09813 A59 2.08719 0.00046 0.00045 0.00063 0.00107 2.08826 A60 2.09387 -0.00031 -0.00026 -0.00050 -0.00075 2.09311 A61 2.08936 0.00027 0.00022 0.00047 0.00069 2.09006 A62 2.09995 0.00004 0.00003 0.00003 0.00006 2.10001 A63 2.11058 -0.00003 -0.00013 0.00012 -0.00001 2.11057 A64 2.08053 0.00006 -0.00008 0.00013 0.00004 2.08057 A65 2.09206 -0.00003 0.00022 -0.00025 -0.00003 2.09203 A66 2.10410 0.00026 0.00031 0.00056 0.00087 2.10498 A67 2.13625 -0.00004 0.00002 -0.00058 -0.00055 2.13570 A68 2.04249 -0.00022 -0.00036 0.00002 -0.00033 2.04216 A69 2.09228 0.00010 0.00038 -0.00006 0.00032 2.09260 A70 2.08949 0.00003 -0.00022 0.00021 -0.00002 2.08947 A71 2.10142 -0.00012 -0.00016 -0.00014 -0.00031 2.10111 A72 2.06924 -0.00001 0.00031 -0.00017 0.00015 2.06938 A73 2.07436 0.00014 0.00019 0.00021 0.00040 2.07476 A74 2.13958 -0.00014 -0.00050 -0.00004 -0.00054 2.13904 A75 2.06132 0.00007 0.00032 0.00008 0.00040 2.06172 A76 2.10164 -0.00004 -0.00047 0.00005 -0.00042 2.10122 A77 2.12022 -0.00003 0.00015 -0.00013 0.00002 2.12023 A78 2.08120 -0.00006 -0.00011 -0.00018 -0.00029 2.08091 A79 2.11994 -0.00001 0.00015 -0.00006 0.00009 2.12003 A80 2.08204 0.00007 -0.00004 0.00024 0.00021 2.08224 A81 2.07964 -0.00020 0.00005 -0.00048 -0.00043 2.07921 A82 2.05387 -0.00005 -0.00031 0.00032 0.00001 2.05388 A83 2.14948 0.00025 0.00026 0.00018 0.00045 2.14993 A84 3.13803 0.00030 0.00592 -0.00421 0.00171 3.13974 A85 3.14126 0.00005 -0.00092 0.00151 0.00059 3.14185 D1 -0.00029 0.00000 -0.00215 0.00407 0.00192 0.00164 D2 3.13633 0.00008 0.00253 0.00065 0.00319 3.13953 D3 0.00484 0.00001 0.00179 -0.00372 -0.00193 0.00291 D4 -3.12209 0.00001 0.00121 -0.00141 -0.00020 -3.12229 D5 1.27627 -0.00020 -0.01508 -0.00297 -0.01805 1.25821 D6 -0.82402 -0.00026 -0.01428 -0.00539 -0.01967 -0.84369 D7 -2.92358 -0.00023 -0.01541 -0.00452 -0.01992 -2.94350 D8 0.00488 0.00006 0.00145 0.00101 0.00247 0.00734 D9 3.07804 -0.00008 -0.00242 -0.00366 -0.00615 3.07189 D10 -0.00665 -0.00005 -0.00108 -0.00141 -0.00249 -0.00914 D11 -3.13255 -0.00000 -0.00133 -0.00124 -0.00256 -3.13511 D12 -3.07350 0.00011 0.00349 0.00370 0.00716 -3.06634 D13 0.08378 0.00016 0.00324 0.00387 0.00709 0.09087 D14 -1.46859 0.00019 -0.00676 0.00525 -0.00150 -1.47010 D15 2.67261 0.00016 -0.00663 0.00583 -0.00080 2.67181 D16 0.63210 0.00021 -0.00662 0.00614 -0.00049 0.63161 D17 1.59045 0.00003 -0.01168 -0.00036 -0.01202 1.57843 D18 -0.55153 0.00000 -0.01154 0.00022 -0.01132 -0.56285 D19 -2.59204 0.00005 -0.01153 0.00054 -0.01101 -2.60305 D20 -0.00176 -0.00005 -0.00143 -0.00033 -0.00177 -0.00353 D21 3.13079 -0.00002 -0.00053 -0.00061 -0.00114 3.12965 D22 -0.00202 0.00003 0.00082 -0.00047 0.00036 -0.00166 D23 -3.13437 -0.00000 -0.00010 -0.00018 -0.00028 -3.13466 D24 0.00509 0.00001 0.00019 0.00110 0.00129 0.00638 D25 3.13021 -0.00004 0.00044 0.00091 0.00133 3.13155 D26 -0.00438 -0.00001 0.00188 -0.00322 -0.00134 -0.00572 D27 -3.14098 -0.00009 -0.00284 0.00022 -0.00261 3.13960 D28 0.00830 0.00002 -0.00046 0.00026 -0.00019 0.00811 D29 3.14046 0.00005 -0.00023 0.00163 0.00140 -3.14132 D30 1.10603 0.00022 -0.00539 -0.00037 -0.00576 1.10027 D31 -3.06164 0.00000 -0.00767 0.00199 -0.00568 -3.06731 D32 -0.94120 0.00007 -0.00621 0.00066 -0.00554 -0.94674 D33 -3.06279 0.00015 -0.00425 -0.00122 -0.00547 -3.06826 D34 -0.94727 -0.00006 -0.00652 0.00114 -0.00538 -0.95265 D35 1.17316 0.00000 -0.00506 -0.00018 -0.00524 1.16792 D36 -0.97565 0.00012 -0.00451 -0.00134 -0.00585 -0.98150 D37 1.13987 -0.00010 -0.00678 0.00102 -0.00577 1.13410 D38 -3.02288 -0.00003 -0.00532 -0.00030 -0.00563 -3.02851 D39 -1.00904 -0.00017 0.00154 -0.00053 0.00100 -1.00804 D40 1.12741 0.00007 0.00062 0.00157 0.00219 1.12959 D41 -3.09515 -0.00004 0.00042 0.00104 0.00146 -3.09369 D42 -3.11292 -0.00017 0.00206 -0.00279 -0.00073 -3.11365 D43 -0.97647 0.00006 0.00114 -0.00069 0.00045 -0.97602 D44 1.08416 -0.00005 0.00094 -0.00122 -0.00027 1.08388 D45 1.05264 -0.00014 0.00212 -0.00118 0.00095 1.05359 D46 -3.09410 0.00009 0.00121 0.00092 0.00214 -3.09196 D47 -1.03347 -0.00002 0.00101 0.00040 0.00141 -1.03206 D48 0.00422 -0.00010 -0.00246 -0.00010 -0.00257 0.00165 D49 -3.10864 -0.00014 -0.00188 -0.00014 -0.00203 -3.11066 D50 2.07964 -0.00000 -0.00176 -0.00025 -0.00201 2.07763 D51 -1.03321 -0.00004 -0.00117 -0.00030 -0.00147 -1.03468 D52 -2.09677 0.00014 -0.00114 -0.00045 -0.00158 -2.09835 D53 1.07356 0.00010 -0.00055 -0.00049 -0.00104 1.07253 D54 1.01175 -0.00015 -0.00084 0.00356 0.00272 1.01446 D55 3.10722 -0.00014 -0.00063 0.00377 0.00314 3.11036 D56 -1.07989 -0.00021 -0.00082 0.00311 0.00229 -1.07760 D57 -1.13060 0.00025 0.00226 0.00130 0.00356 -1.12704 D58 0.96487 0.00026 0.00247 0.00151 0.00398 0.96886 D59 3.06095 0.00019 0.00228 0.00085 0.00314 3.06409 D60 3.08202 0.00002 0.00107 0.00229 0.00337 3.08538 D61 -1.10570 0.00003 0.00129 0.00250 0.00379 -1.10191 D62 0.99038 -0.00005 0.00110 0.00184 0.00294 0.99333 D63 2.25344 0.00010 0.00874 0.00339 0.01213 2.26557 D64 -0.89359 0.00018 0.01387 -0.00035 0.01351 -0.88008 D65 -1.88110 -0.00005 0.00678 0.00470 0.01147 -1.86963 D66 1.25505 0.00003 0.01191 0.00095 0.01286 1.26791 D67 0.19925 0.00004 0.00803 0.00364 0.01168 0.21092 D68 -2.94778 0.00012 0.01317 -0.00010 0.01306 -2.93472 D69 -0.00840 -0.00002 -0.00117 0.00280 0.00163 -0.00677 D70 -3.13983 -0.00005 -0.00141 0.00132 -0.00009 -3.13992 D71 3.11694 -0.00002 -0.00052 0.00024 -0.00028 3.11666 D72 -0.01449 -0.00005 -0.00076 -0.00124 -0.00200 -0.01649 D73 3.01289 -0.00003 -0.00249 -0.00035 -0.00284 3.01005 D74 -0.13071 0.00000 -0.00207 0.00034 -0.00173 -0.13244 D75 -0.13938 0.00000 -0.00223 0.00120 -0.00102 -0.14041 D76 3.00020 0.00004 -0.00180 0.00189 0.00009 3.00029 D77 3.13490 0.00004 0.00016 0.00115 0.00130 3.13620 D78 -0.01816 0.00005 0.00011 0.00143 0.00154 -0.01662 D79 -0.00471 0.00001 -0.00026 0.00047 0.00021 -0.00450 D80 3.12542 0.00002 -0.00031 0.00075 0.00045 3.12586 D81 -3.13595 -0.00005 -0.00030 -0.00134 -0.00164 -3.13759 D82 -0.00116 -0.00003 0.00002 -0.00111 -0.00109 -0.00225 D83 0.00368 -0.00002 0.00011 -0.00066 -0.00055 0.00312 D84 3.13847 0.00001 0.00043 -0.00043 -0.00000 3.13847 D85 0.00236 0.00001 0.00022 0.00014 0.00036 0.00271 D86 3.13926 0.00000 0.00004 -0.00010 -0.00005 3.13921 D87 -3.12791 0.00000 0.00027 -0.00015 0.00012 -3.12780 D88 0.00899 -0.00001 0.00009 -0.00038 -0.00029 0.00870 D89 3.14134 -0.00002 -0.00008 -0.00063 -0.00071 3.14063 D90 0.00110 -0.00002 -0.00003 -0.00055 -0.00058 0.00052 D91 0.00440 -0.00001 0.00010 -0.00040 -0.00030 0.00410 D92 -3.13584 -0.00001 0.00015 -0.00032 -0.00017 -3.13601 D93 3.14083 0.00001 -0.00007 0.00044 0.00037 3.14120 D94 0.00137 0.00001 -0.00016 0.00035 0.00020 0.00157 D95 -0.00211 0.00001 -0.00012 0.00035 0.00023 -0.00188 D96 -3.14158 0.00000 -0.00020 0.00027 0.00007 -3.14151 D97 -0.00031 0.00001 0.00008 0.00026 0.00034 0.00002 D98 -3.13506 -0.00001 -0.00025 0.00003 -0.00022 -3.13528 D99 3.13914 0.00001 0.00016 0.00034 0.00050 3.13964 D100 0.00439 -0.00001 -0.00016 0.00011 -0.00005 0.00434 D101 -3.11912 -0.00001 0.00111 0.00030 0.00141 -3.11770 D102 0.01972 0.00000 0.00049 0.00044 0.00093 0.02065 D103 -0.00476 0.00003 0.00056 0.00033 0.00089 -0.00387 D104 3.13407 0.00004 -0.00006 0.00047 0.00041 3.13448 D105 -0.00049 -0.00000 -0.00181 -0.00175 -0.00356 -0.00405 D106 3.11956 0.00000 -0.00161 -0.00029 -0.00191 3.11765 D107 -3.11430 -0.00005 -0.00126 -0.00180 -0.00306 -3.11736 D108 0.00575 -0.00005 -0.00106 -0.00035 -0.00140 0.00435 D109 -3.14107 -0.00002 -0.00023 -0.00035 -0.00058 3.14154 D110 0.00084 -0.00000 0.00021 -0.00022 -0.00001 0.00083 D111 0.00330 -0.00003 0.00040 -0.00049 -0.00009 0.00321 D112 -3.13797 -0.00001 0.00083 -0.00036 0.00048 -3.13750 D113 -3.13885 0.00000 -0.00009 0.00022 0.00013 -3.13872 D114 -0.00003 0.00001 0.00003 0.00024 0.00027 0.00025 D115 0.00243 -0.00001 -0.00053 0.00010 -0.00044 0.00199 D116 3.14125 -0.00001 -0.00041 0.00012 -0.00029 3.14095 D117 -0.00156 -0.00000 0.00006 -0.00009 -0.00004 -0.00160 D118 3.13574 0.00000 0.00035 0.00022 0.00057 3.13631 D119 -3.14035 -0.00001 -0.00006 -0.00011 -0.00018 -3.14053 D120 -0.00305 -0.00000 0.00023 0.00020 0.00043 -0.00262 D121 3.11775 0.00003 0.00095 0.00165 0.00261 3.12036 D122 -0.00260 0.00003 0.00075 0.00023 0.00098 -0.00162 D123 -0.01965 0.00002 0.00067 0.00135 0.00202 -0.01763 D124 -3.14000 0.00003 0.00047 -0.00008 0.00039 -3.13961 Item Value Threshold Converged? Maximum Force 0.000627 0.000002 NO RMS Force 0.000172 0.000001 NO Maximum Displacement 0.104994 0.000006 NO RMS Displacement 0.020731 0.000004 NO Predicted change in Energy=-2.803794D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.899085 8.117817 6.740496 2 9 0 -1.906999 10.871739 2.925882 3 9 0 2.385736 9.401706 -0.053554 4 8 0 1.156241 8.378071 4.464973 5 7 0 1.100394 11.259628 4.984988 6 7 0 2.298250 11.024235 5.581833 7 7 0 2.421851 12.838544 4.213227 8 7 0 -0.470856 7.318244 6.516319 9 7 0 3.601627 4.002267 12.055873 10 6 0 3.044866 12.000832 5.083505 11 6 0 1.199247 12.333842 4.174668 12 6 0 -0.022864 10.368253 5.174151 13 6 0 0.010413 9.158158 4.206837 14 6 0 -1.286326 8.308086 4.401190 15 6 0 -1.279535 7.078487 3.493193 16 6 0 -1.429099 7.889253 5.834539 17 6 0 -2.149485 7.399426 8.102430 18 6 0 -0.855728 7.035819 7.809994 19 6 0 2.842815 4.520216 11.332785 20 6 0 0.090376 6.393907 8.723654 21 6 0 -0.208570 6.233075 10.086143 22 6 0 0.686899 5.619845 10.943993 23 6 0 1.916822 5.151139 10.454053 24 6 0 2.228477 5.309579 9.095190 25 6 0 1.323309 5.923637 8.245788 26 6 0 0.119763 9.641709 2.770144 27 6 0 1.216477 9.287657 1.982691 28 6 0 1.315419 9.760312 0.682921 29 6 0 0.357917 10.586412 0.114458 30 6 0 -0.738461 10.949623 0.889567 31 6 0 -0.835301 10.476684 2.188045 32 1 0 4.081741 12.113178 5.369730 33 1 0 0.362468 12.708722 3.600120 34 1 0 0.995750 7.924643 5.312506 35 1 0 -2.141254 8.940379 4.142612 36 1 0 -2.697851 7.271901 9.024623 37 1 0 -1.148854 6.600748 10.485012 38 1 0 0.446307 5.502966 11.995235 39 1 0 3.178025 4.948079 8.714937 40 1 0 1.562761 6.040310 7.194460 41 1 0 1.986928 8.647244 2.392528 42 1 0 0.470922 10.935991 -0.905058 43 1 0 -1.516495 11.596891 0.501252 44 1 0 -0.940597 10.945632 5.041663 45 1 0 0.014945 10.009152 6.205353 46 1 0 -0.400612 6.462289 3.697257 47 1 0 -2.173194 6.472018 3.656388 48 1 0 -1.254940 7.374662 2.441366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.808284 0.000000 3 F 8.702690 5.428224 0.000000 4 O 4.657403 4.239176 4.793388 0.000000 5 N 5.380392 3.665349 5.521855 2.928636 0.000000 6 N 6.066470 4.976087 5.864967 3.090914 1.358857 7 N 7.548822 4.925903 5.478921 4.643378 2.198827 8 N 2.566295 5.251768 7.460842 2.824658 4.510909 9 N 9.351483 12.684294 13.314298 9.096666 10.436612 10 C 7.290678 5.518256 5.794763 4.132056 2.083281 11 C 6.415190 3.653214 5.280439 3.966642 1.349194 12 C 3.973732 2.976269 5.836478 2.419514 1.446389 13 C 3.995862 2.872920 4.883893 1.409997 2.491938 14 C 2.847726 3.022265 5.875780 2.444401 3.840423 15 C 3.774669 3.886426 5.604549 2.926820 5.037008 16 C 1.741797 4.193315 7.177055 2.966249 4.298778 17 C 1.712557 6.237981 9.544498 5.011653 5.931385 18 C 2.547520 6.298730 8.828358 4.127811 5.444964 19 C 8.185430 11.557620 12.397039 8.055707 9.420734 20 C 3.980158 7.593065 9.557976 4.817607 6.218762 21 C 4.688761 8.698919 10.935452 6.169382 7.280206 22 C 6.063706 9.929793 11.753065 7.057322 8.215100 23 C 6.766435 10.199030 11.344470 6.845484 8.239591 24 C 6.302592 9.279016 10.023460 5.657229 7.319113 25 C 4.990886 7.951100 9.061169 4.510734 6.257420 26 C 5.215303 2.375919 3.628430 2.354467 2.912874 27 C 6.398679 3.626986 2.350843 2.644371 3.593875 28 C 7.560029 4.080456 1.347803 4.029869 4.560917 29 C 7.785011 3.621514 2.354529 4.943791 4.972580 30 C 6.849875 2.349069 3.611943 4.794403 4.499996 31 C 5.527048 1.359782 4.068836 3.681686 3.490387 32 H 8.159280 6.586241 6.296073 4.829924 3.124901 33 H 6.447953 2.996595 5.327223 4.486935 2.135947 34 H 4.152855 4.775698 5.736582 0.974508 3.352662 35 H 2.828412 2.294659 6.189852 3.360592 4.073917 36 H 2.444035 7.125933 10.620369 6.071906 6.829882 37 H 4.402977 8.715307 11.462986 6.686794 7.550797 38 H 6.755840 10.798839 12.811513 8.091667 9.094534 39 H 7.132806 9.719072 9.866557 5.823629 7.620021 40 H 4.942690 7.321386 8.031811 3.616696 5.686549 41 H 6.561878 4.516139 2.590671 2.248894 3.785676 42 H 8.817797 4.509405 2.597230 5.987474 5.932421 43 H 7.276240 2.560697 4.511547 5.763280 5.202474 44 H 3.836437 2.327212 6.277693 3.364769 2.065781 45 H 3.514981 3.897800 6.720384 2.644221 2.056984 46 H 4.271351 4.723079 5.520190 2.585227 5.189001 47 H 3.570335 4.467891 6.567388 3.920712 5.950023 48 H 4.662403 3.590193 4.856754 3.303877 5.206781 6 7 8 9 10 6 N 0.000000 7 N 2.275977 0.000000 8 N 4.719701 6.644222 0.000000 9 N 9.639503 11.873447 7.633313 0.000000 10 C 1.326464 1.359151 6.028257 10.625485 0.000000 11 C 2.214269 1.323243 5.781763 11.717506 2.084032 12 C 2.446239 3.605876 3.362241 10.050910 3.476276 13 C 3.256848 4.400036 2.991757 10.054222 4.249382 14 C 4.649792 5.857555 2.473570 10.051185 5.732464 15 C 5.721179 6.884545 3.138589 10.325132 6.742330 16 C 4.876998 6.477186 1.307328 8.895047 6.122540 17 C 6.266978 8.099816 2.310874 7.761809 7.567571 18 C 5.551553 7.573036 1.378944 6.862793 6.877480 19 C 8.698981 10.957184 6.481336 1.169155 9.749561 20 C 6.015454 8.204454 2.457989 5.399306 7.308714 21 C 7.037626 9.221848 3.740325 4.834660 8.299293 22 C 7.781815 10.021121 4.881521 3.514039 8.978993 23 C 7.640502 9.914593 5.089509 2.593125 8.776876 24 C 6.708640 8.975314 4.239305 3.515714 7.844296 25 C 5.836375 8.079868 2.855699 4.837266 7.063716 26 C 3.816121 4.195456 4.447600 11.408394 4.412859 27 C 4.140019 4.363143 5.222975 11.622964 4.507702 28 C 5.153910 4.812770 6.571378 12.950902 5.232213 29 C 5.817969 5.111930 7.235441 14.016775 5.823376 30 C 5.589682 4.960072 6.702154 13.848773 5.745235 31 C 4.651532 4.504307 5.370523 12.608664 5.075668 32 H 2.100387 2.149160 6.710603 10.522447 1.081507 33 H 3.242211 2.152630 6.185135 12.561619 3.145918 34 H 3.372910 5.233412 1.991938 8.224878 4.568002 35 H 5.111068 6.001884 3.325062 10.953781 6.094875 36 H 7.133992 8.963727 3.354586 7.717667 8.418670 37 H 7.449224 9.539146 4.089622 5.637976 8.713465 38 H 8.662900 10.875344 5.844223 3.494541 9.835994 39 H 6.892752 9.115735 4.875032 3.497978 7.933874 40 H 5.289710 7.472735 2.495714 5.651895 6.494659 41 H 3.989822 4.590327 4.981224 10.842661 4.427996 42 H 6.739930 5.798506 8.309745 15.028758 6.604692 43 H 6.379068 5.552569 7.455280 14.743905 6.478134 44 H 3.284523 3.946578 3.943755 10.864679 4.122998 45 H 2.575395 4.215119 2.752033 9.120062 3.795492 46 H 5.625552 6.992078 2.946982 9.588330 6.668468 47 H 6.665121 7.871287 3.434132 10.488068 7.735154 48 H 5.983902 6.819992 4.150086 11.287073 6.846216 11 12 13 14 15 11 C 0.000000 12 C 2.521123 0.000000 13 C 3.391066 1.549559 0.000000 14 C 4.736675 2.537340 1.562666 0.000000 15 C 5.850429 3.902231 2.549173 1.528535 0.000000 16 C 5.423812 2.925585 2.516292 1.500098 2.482260 17 C 7.140713 4.680948 4.788940 3.907670 4.701584 18 C 6.745929 4.329717 4.270511 3.663881 4.337766 19 C 10.723465 8.963281 8.961704 8.913179 9.219421 20 C 7.563444 5.329842 5.296141 4.923726 5.450049 21 C 8.610856 6.423538 6.570411 6.147025 6.732658 22 C 9.547984 7.506145 7.639801 7.343604 7.842763 23 C 9.567487 7.671898 7.662787 7.540797 7.898414 24 C 8.637773 6.784781 6.605101 6.586237 6.842335 25 C 7.594744 5.567921 5.338440 5.222712 5.540364 26 C 3.222662 2.515445 1.519825 2.532973 3.008478 27 C 3.752906 3.590136 2.533415 3.615622 3.659525 28 C 4.339222 4.725647 3.805734 4.764825 4.671573 29 C 4.499628 5.078689 4.348360 5.125463 5.138349 30 C 4.057421 4.382663 3.843754 4.428247 4.696522 31 C 3.396335 3.096553 2.555242 3.131174 3.667219 32 H 3.128201 4.464392 5.163350 6.650785 7.590309 33 H 1.082054 2.846727 3.619193 4.767162 5.865761 34 H 4.558193 2.651027 1.927421 2.487045 3.033611 35 H 4.761887 2.755082 2.163613 1.094330 2.151963 36 H 8.020766 5.618637 5.839839 4.943907 5.713647 37 H 8.843211 6.608115 6.877479 6.320347 7.009340 38 H 10.411006 8.391562 8.614498 8.278902 8.817342 39 H 8.892643 7.222267 6.934082 7.058929 7.188539 40 H 6.989981 5.032589 4.588753 4.589386 4.780778 41 H 4.169829 3.839084 2.731184 3.855378 3.787115 42 H 5.318652 6.125597 5.431779 6.176575 6.106475 43 H 4.627346 5.057318 4.691505 5.106734 5.424374 44 H 2.694019 1.092316 2.190072 2.736125 4.179407 45 H 3.306121 1.092593 2.172159 2.800345 4.197652 46 H 6.104310 4.192907 2.774225 2.164943 1.092633 47 H 6.782548 4.701933 3.505208 2.170810 1.092275 48 H 5.798348 4.236474 2.810492 2.170985 1.093006 16 17 18 19 20 16 C 0.000000 17 C 2.429448 0.000000 18 C 2.227000 1.375332 0.000000 19 C 7.735009 6.606671 5.693639 0.000000 20 C 3.590522 2.532581 1.463536 4.230154 0.000000 21 C 4.723215 3.010422 2.498813 3.714694 1.404141 22 C 5.977807 4.391635 3.769168 2.451186 2.425885 23 C 6.327114 5.207665 4.269672 1.423972 2.806182 24 C 5.537547 4.951725 3.760844 2.450987 2.425960 25 C 4.153736 3.776084 2.484968 3.715917 1.403437 26 C 3.854944 6.213743 5.756939 10.342317 6.781841 27 C 4.877637 7.235077 6.581966 10.620627 7.421757 28 C 6.129633 8.522233 7.932964 11.967086 8.802659 29 C 6.571713 8.958328 8.561596 12.993240 9.579505 30 C 5.856244 8.162125 7.951348 12.775900 9.100244 31 C 4.510467 6.795333 6.591379 11.516697 7.761451 32 H 6.958947 8.277397 7.490865 9.733757 7.738854 33 H 5.606213 7.400631 7.168603 11.532470 8.136432 34 H 2.480657 4.236984 3.233485 7.158598 3.846919 35 H 2.115336 4.249090 4.327773 9.801906 5.696546 36 H 3.488194 1.080466 2.219116 6.602905 2.938650 37 H 4.833806 2.704782 2.725973 4.580475 2.163529 38 H 6.867728 5.048626 4.643401 2.673553 3.409355 39 H 6.178413 5.896323 4.631278 2.673679 3.409409 40 H 3.770836 4.056153 2.686821 4.590746 2.152064 41 H 4.908282 7.160304 6.326636 9.883982 6.982664 42 H 7.636416 10.025401 9.639682 14.019730 10.653048 43 H 6.496011 8.706164 8.640469 13.653022 9.862097 44 H 3.195111 4.837901 4.791398 9.755941 5.944591 45 H 2.591666 3.885142 3.489076 8.025947 4.406532 46 H 2.768029 4.831390 4.177400 8.520138 5.050783 47 H 2.703068 4.541799 4.393864 9.375337 5.550409 48 H 3.436387 5.731359 5.394104 10.197881 6.499146 21 22 23 24 25 21 C 0.000000 22 C 1.383410 0.000000 23 C 2.413138 1.404435 0.000000 24 C 2.788195 2.427097 1.403118 0.000000 25 C 2.414398 2.788838 2.413596 1.384875 0.000000 26 C 8.077774 9.127368 9.079488 7.951115 6.727203 27 C 8.776513 9.697331 9.453319 8.211997 7.110164 28 C 10.157979 11.082784 10.820406 9.560804 8.480394 29 C 10.895272 11.918634 11.784718 10.582887 9.422949 30 C 10.349088 11.468638 11.495753 10.389662 9.144693 31 C 8.987823 10.127813 10.210900 9.153926 7.879472 32 H 8.673346 9.206559 8.888599 7.975124 7.361459 33 H 9.183060 10.212243 10.320343 9.403462 8.279060 34 H 5.205709 6.092711 5.914068 4.760974 3.565875 35 H 6.811045 8.079801 8.405986 7.536928 6.159544 36 H 2.898707 4.227268 5.275993 5.303243 4.312091 37 H 1.085547 2.131390 3.391267 3.873640 3.403556 38 H 2.146288 1.084737 2.159036 3.409367 3.873558 39 H 3.873041 3.409643 2.157866 1.084858 2.147506 40 H 3.396557 3.873360 3.397194 2.142409 1.084545 41 H 8.357041 9.164211 8.787255 7.491597 6.489921 42 H 11.974374 12.988766 12.829050 11.608207 10.468440 43 H 11.061253 12.232369 12.344781 11.287642 10.011400 44 H 6.941962 8.114816 8.428224 7.631461 6.372764 45 H 5.419340 6.494016 6.728215 5.944482 4.750434 46 H 6.395880 7.376149 7.262500 6.113798 4.893994 47 H 6.727451 7.874993 8.042462 7.092710 5.795589 48 H 7.800047 8.896335 8.899847 7.789232 6.514918 26 27 28 29 30 26 C 0.000000 27 C 1.395786 0.000000 28 C 2.408352 1.386576 0.000000 29 C 2.828753 2.431909 1.386506 0.000000 30 C 2.446172 2.789056 2.382349 1.390957 0.000000 31 C 1.395768 2.380283 2.721063 2.394906 1.385314 32 H 5.344462 5.259786 5.929140 6.619348 6.682820 33 H 3.186587 3.879317 4.255736 4.080939 3.413733 34 H 3.190498 3.604747 4.990484 5.874653 5.632085 35 H 2.736372 4.007520 4.958864 5.018097 4.072738 36 H 7.257648 8.305062 9.585537 9.985727 9.140240 37 H 8.389042 9.225169 10.589451 11.211791 10.542946 38 H 10.116231 10.731640 12.118118 12.922929 12.426005 39 H 8.168458 8.246378 9.546736 10.663585 10.611023 40 H 5.884463 6.150425 7.503316 8.499713 8.315568 41 H 2.148921 1.082446 2.147697 3.406413 3.871381 42 H 3.912235 3.407631 2.148737 1.083692 2.164133 43 H 3.412908 3.872513 3.380201 2.164278 1.084011 44 H 2.825664 4.093795 5.049081 5.108084 4.157015 45 H 3.456394 4.449170 5.678944 6.127794 5.450659 46 H 3.352469 3.679324 4.786224 5.515452 5.304096 47 H 4.011238 4.713699 5.641348 5.989994 5.455521 48 H 2.671593 3.158771 3.923035 4.281489 3.931307 31 32 33 34 35 31 C 0.000000 32 H 6.080998 0.000000 33 H 2.900103 4.161633 0.000000 34 H 4.430340 5.202927 5.120618 0.000000 35 H 2.808216 7.092119 4.556680 3.498737 0.000000 36 H 7.776794 9.097201 8.267395 5.277175 5.189187 37 H 9.163015 9.160355 9.327013 5.753854 6.832625 38 H 11.070743 10.040348 11.063810 7.129184 8.954048 39 H 9.448417 7.959005 9.711658 5.019840 8.070895 40 H 7.106076 6.823096 7.669923 2.722860 5.607487 41 H 3.369516 5.026399 4.537924 3.167153 4.493396 42 H 3.388874 7.334627 4.842620 6.928330 6.023695 43 H 2.136389 7.436994 3.790732 6.553239 4.550481 44 H 2.893809 5.166689 2.623835 3.598495 2.504179 45 H 4.132828 4.654463 3.767717 2.470695 3.169601 46 H 4.310689 7.404135 6.293621 2.587921 3.060899 47 H 4.470273 8.595490 6.732699 3.859410 2.515997 48 H 3.140511 7.714209 5.693059 3.689380 2.476137 36 37 38 39 40 36 H 0.000000 37 H 2.232168 0.000000 38 H 4.673263 2.455695 0.000000 39 H 6.326292 4.958463 4.304710 0.000000 40 H 4.797825 4.300543 4.958088 2.472629 0.000000 41 H 8.235497 8.916814 10.221153 7.421280 5.480381 42 H 11.048314 12.294376 13.997711 11.650228 9.526910 43 H 9.630628 11.170141 13.156753 11.563297 9.228025 44 H 5.696333 6.967886 8.938584 8.150253 5.912996 45 H 4.774944 5.593489 7.349457 6.474376 4.373303 46 H 5.857782 6.830275 8.396071 6.346384 4.032782 47 H 5.452800 6.906226 8.794158 7.519764 5.163496 48 H 6.740314 8.081487 9.883010 8.055878 5.684351 41 42 43 44 45 41 H 0.000000 42 H 4.290770 0.000000 43 H 4.954928 2.522761 0.000000 44 H 4.568468 6.111952 4.622891 0.000000 45 H 4.503459 7.185046 6.115798 1.773197 0.000000 46 H 3.489512 6.477259 6.150104 4.711621 4.363882 47 H 4.861642 6.908342 6.053963 4.842675 4.878165 48 H 3.483039 5.182684 4.653995 4.428564 4.766628 46 47 48 46 H 0.000000 47 H 1.773079 0.000000 48 H 1.771881 1.770377 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2387557 0.0704346 0.0647459 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.8423043576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= 0.024471 -0.006052 0.004948 Rot= 1.000000 0.000152 0.000222 -0.000631 Ang= 0.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40186800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2767. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2773 414. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2272 258. Error on total polarization charges = 0.00992 SCF Done: E(RM06L) = -1795.28890435 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000089041 0.000115757 0.000204312 2 9 0.000091787 0.000058456 -0.000062453 3 9 0.000131054 -0.000056068 -0.000061515 4 8 -0.000073747 -0.000437510 -0.000035953 5 7 0.000031251 0.000363687 0.000054237 6 7 0.000061140 0.000018838 -0.000077951 7 7 0.000139575 0.000140516 -0.000153938 8 7 0.000182699 0.000073964 -0.000044055 9 7 0.000241211 -0.000146653 0.000137519 10 6 0.000118513 -0.000189395 0.000136156 11 6 -0.000211227 -0.000017248 -0.000080471 12 6 -0.000158825 0.000000883 0.000202302 13 6 0.000205666 0.000098342 0.000020680 14 6 -0.000482108 -0.000320112 -0.000163316 15 6 0.000081117 0.000078119 -0.000036222 16 6 0.000347534 -0.000068138 -0.000034851 17 6 -0.000118932 -0.000056284 -0.000048204 18 6 -0.000064234 0.000125609 -0.000058865 19 6 -0.000432423 0.000275714 -0.000224225 20 6 -0.000062020 0.000042329 -0.000017408 21 6 -0.000130562 0.000058596 0.000182229 22 6 -0.000069349 -0.000025578 0.000271251 23 6 0.000089152 -0.000042567 -0.000048125 24 6 0.000223715 -0.000071160 -0.000149185 25 6 0.000149816 -0.000059321 -0.000051478 26 6 -0.000050559 0.000055401 0.000138154 27 6 -0.000034366 0.000078200 -0.000038485 28 6 -0.000020830 -0.000005523 0.000072114 29 6 -0.000144306 0.000084750 0.000109948 30 6 -0.000037413 0.000045877 -0.000097755 31 6 -0.000011428 -0.000296663 -0.000134846 32 1 -0.000022564 0.000007278 -0.000003173 33 1 -0.000060988 -0.000026789 0.000235321 34 1 0.000005559 0.000229927 0.000021889 35 1 0.000049138 -0.000084513 0.000048189 36 1 -0.000017797 -0.000041881 -0.000018036 37 1 0.000076154 -0.000060120 -0.000015509 38 1 -0.000050412 0.000027076 -0.000041031 39 1 -0.000023143 0.000012156 -0.000043549 40 1 0.000019597 -0.000013449 0.000009245 41 1 0.000045332 -0.000056094 -0.000017417 42 1 -0.000010248 0.000006935 -0.000017966 43 1 0.000048198 -0.000006585 -0.000006884 44 1 0.000204070 -0.000105963 0.000057027 45 1 -0.000138676 0.000114281 -0.000086496 46 1 -0.000034525 -0.000039929 -0.000001550 47 1 0.000020932 0.000079214 -0.000014618 48 1 -0.000013492 0.000035637 -0.000015039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000482108 RMS 0.000130797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411312 RMS 0.000089897 Search for a local minimum. Step number 10 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -2.24D-05 DEPred=-2.80D-06 R= 7.99D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 7.4237D-01 1.6987D-01 Trust test= 7.99D+00 RLast= 5.66D-02 DXMaxT set to 4.41D-01 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00023 0.00382 0.00475 0.00680 0.00807 Eigenvalues --- 0.00950 0.01195 0.01268 0.01541 0.01578 Eigenvalues --- 0.01705 0.01801 0.01827 0.01909 0.02048 Eigenvalues --- 0.02052 0.02108 0.02124 0.02133 0.02158 Eigenvalues --- 0.02173 0.02174 0.02187 0.02203 0.02209 Eigenvalues --- 0.02218 0.02230 0.02236 0.02244 0.02256 Eigenvalues --- 0.02258 0.02279 0.02421 0.02464 0.02496 Eigenvalues --- 0.02807 0.03039 0.04155 0.04478 0.05021 Eigenvalues --- 0.05230 0.05419 0.05605 0.05631 0.05821 Eigenvalues --- 0.05912 0.07082 0.08076 0.09653 0.12599 Eigenvalues --- 0.15668 0.15895 0.15985 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16005 0.16019 0.16101 0.16240 0.17432 Eigenvalues --- 0.18674 0.18992 0.20342 0.22012 0.22344 Eigenvalues --- 0.22456 0.22898 0.23385 0.23511 0.23796 Eigenvalues --- 0.23910 0.24538 0.24730 0.24955 0.24974 Eigenvalues --- 0.25000 0.25002 0.25160 0.25578 0.26408 Eigenvalues --- 0.27793 0.28646 0.29556 0.29676 0.30035 Eigenvalues --- 0.31063 0.33544 0.34361 0.34383 0.34489 Eigenvalues --- 0.34551 0.34672 0.34786 0.35105 0.35287 Eigenvalues --- 0.35396 0.35435 0.35487 0.35529 0.35560 Eigenvalues --- 0.35705 0.35752 0.35944 0.36375 0.37231 Eigenvalues --- 0.38508 0.40627 0.41458 0.41779 0.42275 Eigenvalues --- 0.43125 0.43534 0.44888 0.45185 0.45974 Eigenvalues --- 0.46671 0.46694 0.46905 0.47052 0.47262 Eigenvalues --- 0.47669 0.48037 0.49071 0.49935 0.51748 Eigenvalues --- 0.53040 0.53517 0.53579 0.57759 0.58616 Eigenvalues --- 0.62955 0.66006 1.22352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-2.12575685D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.95306 1.45638 -2.00000 -0.23366 0.26454 RFO-DIIS coefs: 0.34184 0.12849 -0.00033 0.12266 -0.03298 Iteration 1 RMS(Cart)= 0.05026256 RMS(Int)= 0.00126468 Iteration 2 RMS(Cart)= 0.00200865 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29152 0.00020 0.00137 -0.00013 0.00124 3.29276 R2 3.23626 -0.00012 -0.00055 0.00049 -0.00006 3.23620 R3 2.56962 -0.00009 -0.00025 0.00143 0.00118 2.57079 R4 2.54698 0.00015 0.00005 -0.00104 -0.00098 2.54599 R5 2.66451 0.00006 0.00007 -0.00103 -0.00096 2.66355 R6 1.84155 -0.00009 -0.00044 -0.00062 -0.00106 1.84050 R7 2.56787 0.00004 0.00046 -0.00076 -0.00030 2.56757 R8 2.54961 -0.00010 -0.00031 0.00064 0.00034 2.54994 R9 2.73328 0.00022 0.00055 -0.00126 -0.00071 2.73256 R10 2.50665 -0.00004 -0.00013 0.00024 0.00011 2.50676 R11 2.56842 0.00020 0.00042 0.00025 0.00067 2.56909 R12 2.50057 0.00021 0.00076 -0.00094 -0.00017 2.50039 R13 2.47049 -0.00003 -0.00014 0.00036 0.00021 2.47071 R14 2.60583 0.00003 0.00018 -0.00031 -0.00013 2.60570 R15 2.20938 0.00031 0.00033 0.00004 0.00037 2.20975 R16 2.04375 -0.00002 0.00003 -0.00013 -0.00010 2.04365 R17 2.04479 -0.00009 -0.00035 -0.00015 -0.00050 2.04429 R18 2.92824 0.00041 0.00148 0.00107 0.00255 2.93079 R19 2.06418 -0.00023 -0.00084 -0.00011 -0.00095 2.06323 R20 2.06470 -0.00012 -0.00050 0.00027 -0.00024 2.06447 R21 2.95301 0.00014 0.00113 0.00243 0.00356 2.95657 R22 2.87205 0.00008 0.00091 -0.00074 0.00016 2.87222 R23 2.88851 -0.00008 -0.00019 -0.00066 -0.00085 2.88766 R24 2.83477 -0.00005 0.00046 -0.00005 0.00041 2.83519 R25 2.06798 -0.00010 -0.00056 0.00032 -0.00024 2.06774 R26 2.06478 -0.00001 0.00005 -0.00017 -0.00012 2.06466 R27 2.06410 -0.00006 -0.00044 -0.00000 -0.00044 2.06366 R28 2.06548 0.00002 0.00017 -0.00009 0.00009 2.06557 R29 2.59900 0.00005 -0.00003 0.00002 -0.00001 2.59899 R30 2.04179 -0.00000 0.00009 -0.00009 0.00001 2.04179 R31 2.76568 0.00002 -0.00015 0.00045 0.00030 2.76598 R32 2.69092 -0.00024 -0.00099 0.00001 -0.00098 2.68994 R33 2.65344 0.00017 0.00069 -0.00011 0.00058 2.65402 R34 2.65211 0.00021 0.00105 0.00006 0.00111 2.65322 R35 2.61427 -0.00003 -0.00039 0.00014 -0.00025 2.61401 R36 2.05139 -0.00009 -0.00036 -0.00001 -0.00037 2.05102 R37 2.65400 0.00016 0.00091 -0.00006 0.00085 2.65485 R38 2.04986 -0.00003 -0.00004 -0.00005 -0.00008 2.04977 R39 2.65151 0.00014 0.00059 -0.00008 0.00052 2.65203 R40 2.61703 -0.00006 -0.00046 0.00010 -0.00036 2.61668 R41 2.05008 -0.00001 0.00012 -0.00003 0.00009 2.05017 R42 2.04949 -0.00001 -0.00002 -0.00004 -0.00006 2.04943 R43 2.63765 0.00007 0.00038 -0.00017 0.00021 2.63786 R44 2.63762 -0.00001 -0.00011 -0.00084 -0.00095 2.63667 R45 2.62025 -0.00001 0.00020 0.00015 0.00036 2.62060 R46 2.04553 0.00006 0.00011 0.00014 0.00025 2.04578 R47 2.62012 0.00007 0.00037 0.00038 0.00075 2.62087 R48 2.62853 -0.00013 -0.00043 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-0.00029 -0.00005 0.00020 D115 0.00199 -0.00001 -0.00086 0.00142 0.00056 0.00255 D116 3.14095 -0.00000 -0.00048 0.00015 -0.00033 3.14063 D117 -0.00160 0.00001 0.00014 -0.00147 -0.00132 -0.00292 D118 3.13631 -0.00001 0.00009 -0.00175 -0.00166 3.13465 D119 -3.14053 -0.00000 -0.00024 -0.00019 -0.00042 -3.14095 D120 -0.00262 -0.00002 -0.00029 -0.00047 -0.00076 -0.00338 D121 3.12036 -0.00005 -0.00042 -0.00109 -0.00151 3.11885 D122 -0.00162 0.00002 0.00133 -0.00016 0.00117 -0.00044 D123 -0.01763 -0.00003 -0.00037 -0.00081 -0.00118 -0.01881 D124 -3.13961 0.00003 0.00138 0.00012 0.00150 -3.13810 Item Value Threshold Converged? Maximum Force 0.000411 0.000002 NO RMS Force 0.000090 0.000001 NO Maximum Displacement 0.404549 0.000006 NO RMS Displacement 0.050826 0.000004 NO Predicted change in Energy=-6.386931D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892595 8.132274 6.742015 2 9 0 -1.863655 10.899083 2.955810 3 9 0 2.397493 9.384858 -0.046354 4 8 0 1.163685 8.350069 4.468845 5 7 0 1.089969 11.267212 4.972953 6 7 0 2.334669 11.027821 5.462322 7 7 0 2.323437 12.898625 4.165791 8 7 0 -0.473948 7.302582 6.516600 9 7 0 3.585517 3.991545 12.063862 10 6 0 3.025856 12.036264 4.947581 11 6 0 1.108686 12.375466 4.203389 12 6 0 -0.000719 10.344800 5.197671 13 6 0 0.026210 9.143463 4.217170 14 6 0 -1.278049 8.298993 4.400441 15 6 0 -1.270241 7.073084 3.488229 16 6 0 -1.427059 7.880952 5.833614 17 6 0 -2.149208 7.410783 8.105676 18 6 0 -0.860262 7.031327 7.812163 19 6 0 2.824150 4.509189 11.342930 20 6 0 0.081331 6.385238 8.727788 21 6 0 -0.217176 6.234532 10.091844 22 6 0 0.675120 5.620000 10.951853 23 6 0 1.901352 5.140414 10.461894 24 6 0 2.212761 5.287972 9.101467 25 6 0 1.310335 5.902911 8.250095 26 6 0 0.142167 9.638462 2.784808 27 6 0 1.231761 9.273977 1.992051 28 6 0 1.334797 9.753863 0.695051 29 6 0 0.387618 10.598239 0.135243 30 6 0 -0.700704 10.972977 0.915632 31 6 0 -0.800980 10.491449 2.210654 32 1 0 4.080461 12.154829 5.155652 33 1 0 0.221530 12.756265 3.715318 34 1 0 1.003251 7.901730 5.318451 35 1 0 -2.128627 8.935641 4.138765 36 1 0 -2.697649 7.291968 9.028991 37 1 0 -1.154250 6.610907 10.489612 38 1 0 0.435006 5.510907 12.003994 39 1 0 3.159351 4.917923 8.721929 40 1 0 1.548526 6.012040 7.197706 41 1 0 1.993556 8.619094 2.395503 42 1 0 0.503671 10.953185 -0.882183 43 1 0 -1.469225 11.635580 0.534566 44 1 0 -0.935054 10.901662 5.102922 45 1 0 0.078737 9.976629 6.223158 46 1 0 -0.397776 6.449865 3.698259 47 1 0 -2.169717 6.472772 3.640291 48 1 0 -1.233464 7.373588 2.437939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.800968 0.000000 3 F 8.696893 5.428006 0.000000 4 O 4.654905 4.236925 4.793755 0.000000 5 N 5.368262 3.595592 5.517818 2.961298 0.000000 6 N 6.111145 4.891329 5.748807 3.086836 1.358700 7 N 7.520773 4.795203 5.485819 4.703853 2.198741 8 N 2.566915 5.248364 7.460121 2.823538 4.532877 9 N 9.350595 12.663497 13.310016 9.085498 10.461552 10 C 7.313631 5.400709 5.688953 4.157512 2.083205 11 C 6.360783 3.545558 5.353978 4.034516 1.349373 12 C 3.955150 2.967102 5.845742 2.421978 1.446010 13 C 3.989582 2.871380 4.884556 1.409490 2.492610 14 C 2.849126 3.031561 5.870494 2.443226 3.840001 15 C 3.786957 3.908180 5.593732 2.918269 5.036438 16 C 1.742455 4.193028 7.173768 2.965572 4.306150 17 C 1.712526 6.226628 9.540705 5.008399 5.931127 18 C 2.547092 6.288918 8.826571 4.124708 5.459600 19 C 8.183907 11.539065 12.396369 8.047518 9.447479 20 C 3.979907 7.581127 9.557609 4.813590 6.240978 21 C 4.688352 8.682851 10.933622 6.164446 7.296543 22 C 6.063237 9.912153 11.751649 7.051337 8.234704 23 C 6.765401 10.182280 11.343929 6.838324 8.265861 24 C 6.302517 9.266652 10.025030 5.651388 7.352320 25 C 4.990890 7.941372 9.062943 4.506433 6.289988 26 C 5.209402 2.375233 3.628538 2.353600 2.887756 27 C 6.393431 3.626486 2.350812 2.644381 3.588714 28 C 7.554215 4.080767 1.347282 4.030066 4.544294 29 C 7.777546 3.621373 2.354755 4.943345 4.933991 30 C 6.842567 2.349520 3.611975 4.793841 4.444653 31 C 5.520308 1.360406 4.068028 3.680332 3.436247 32 H 8.204938 6.461325 6.129110 4.843087 3.124785 33 H 6.343498 2.893782 5.500125 4.568373 2.133803 34 H 4.154191 4.773400 5.738005 0.973949 3.384281 35 H 2.829480 2.307529 6.180839 3.360233 4.060968 36 H 2.444253 7.112689 10.616145 6.068312 6.826424 37 H 4.402372 8.697693 11.459330 6.681852 7.559843 38 H 6.755214 10.778957 12.808971 8.085189 9.110410 39 H 7.132893 9.708398 9.869991 5.818164 7.658370 40 H 4.942327 7.315725 8.035735 3.614023 5.725088 41 H 6.557715 4.515570 2.590796 2.249401 3.804240 42 H 8.810253 4.509696 2.597079 5.987097 5.892790 43 H 7.268532 2.561333 4.511621 5.762408 5.136579 44 H 3.766709 2.339315 6.318355 3.364132 2.061854 45 H 3.535487 3.911441 6.710708 2.626866 2.061846 46 H 4.280078 4.742949 5.518137 2.577351 5.200487 47 H 3.591266 4.489366 6.552175 3.914372 5.948798 48 H 4.674761 3.618625 4.837434 3.290048 5.194704 6 7 8 9 10 6 N 0.000000 7 N 2.276187 0.000000 8 N 4.783015 6.683365 0.000000 9 N 9.729035 11.971150 7.629832 0.000000 10 C 1.326520 1.359505 6.092470 10.755100 0.000000 11 C 2.214519 1.323151 5.795674 11.756354 2.084327 12 C 2.447569 3.603957 3.349419 10.018459 3.476170 13 C 3.229580 4.402402 2.987704 10.038998 4.230801 14 C 4.650358 5.846571 2.473366 10.046711 5.726270 15 C 5.703715 6.878266 3.139711 10.325491 6.724531 16 C 4.918459 6.482661 1.307441 8.892097 6.154683 17 C 6.338409 8.102078 2.311573 7.761797 7.625610 18 C 5.630390 7.606389 1.378877 6.861645 6.953929 19 C 8.792821 11.051908 6.478731 1.169349 9.879172 20 C 6.106912 8.262147 2.457480 5.398007 7.409068 21 C 7.135826 9.272700 3.740192 4.835320 8.404808 22 C 7.882485 10.086920 4.880872 3.515515 9.096465 23 C 7.735958 10.000445 5.087471 2.592801 8.900837 24 C 6.797361 9.071670 4.237759 3.512971 7.965886 25 C 5.923314 8.163819 2.854427 4.834727 7.174095 26 C 3.729137 4.158572 4.445469 11.394962 4.329284 27 C 4.041677 4.365201 5.221818 11.614027 4.425400 28 C 5.034837 4.786750 6.570446 12.942948 5.114005 29 C 5.687998 5.028369 7.233628 14.005960 5.673343 30 C 5.467073 4.839121 6.700302 13.834562 5.592356 31 C 4.548992 4.402163 5.368146 12.592689 4.951959 32 H 2.100472 2.149462 6.792579 10.705491 1.081454 33 H 3.241126 2.154346 6.170376 12.563237 3.146605 34 H 3.400855 5.295326 1.994155 8.213295 4.617667 35 H 5.103923 5.960441 3.325499 10.950009 6.069328 36 H 7.211238 8.960839 3.355156 7.718900 8.480847 37 H 7.546875 9.571856 4.089750 5.639567 8.810329 38 H 8.765759 10.935354 5.843612 3.498252 9.954182 39 H 6.973951 9.227608 4.873494 3.494039 8.058182 40 H 5.365411 7.564261 2.493953 5.649001 6.598245 41 H 3.914549 4.642965 4.980483 10.836314 4.388143 42 H 6.603852 5.707743 8.308106 15.018731 6.443650 43 H 6.254738 5.400497 7.453199 14.727741 6.311973 44 H 3.291834 3.934952 3.894160 10.799998 4.123138 45 H 2.602519 4.220131 2.746287 9.068217 3.815063 46 H 5.615679 7.014991 2.945500 9.586098 6.670076 47 H 6.660162 7.858510 3.440547 10.499321 7.723693 48 H 5.935645 6.794341 4.149383 11.283580 6.795636 11 12 13 14 15 11 C 0.000000 12 C 2.518528 0.000000 13 C 3.408489 1.550908 0.000000 14 C 4.727894 2.540172 1.564548 0.000000 15 C 5.855426 3.903588 2.549237 1.528085 0.000000 16 C 5.411866 2.917090 2.513725 1.500316 2.485574 17 C 7.105618 4.656281 4.780701 3.908529 4.712478 18 C 6.742390 4.307375 4.262736 3.663518 4.343528 19 C 10.760771 8.932998 8.948822 8.910039 9.221384 20 C 7.576839 5.305336 5.287392 4.923038 5.454618 21 C 8.610627 6.394848 6.559947 6.146505 6.739425 22 C 9.558560 7.476035 7.628356 7.342538 7.848666 23 C 9.599124 7.643006 7.650956 7.538330 7.901027 24 C 8.685778 6.760964 6.595617 6.584197 6.842980 25 C 7.636129 5.546759 5.330538 5.221185 5.541124 26 C 3.230747 2.518181 1.519912 2.534060 3.011787 27 C 3.811089 3.597453 2.534076 3.612490 3.652737 28 C 4.385472 4.733539 3.806614 4.761673 4.666330 29 C 4.497587 5.083622 4.348462 5.123758 5.139818 30 C 4.006272 4.384112 3.843915 4.430284 4.706569 31 C 3.341757 3.095835 2.554882 3.135224 3.679351 32 H 3.128407 4.464751 5.136733 6.644656 7.565345 33 H 1.081790 2.839354 3.652718 4.752411 5.880094 34 H 4.611811 2.644075 1.925961 2.490962 3.033996 35 H 4.724063 2.763150 2.166255 1.094203 2.151545 36 H 7.976000 5.592157 5.831043 4.944981 5.725858 37 H 8.824263 6.578543 6.866647 6.320044 7.017580 38 H 10.412755 8.359570 8.602162 8.277802 8.824201 39 H 8.957532 7.201211 6.925649 7.056728 7.187324 40 H 7.046459 5.017280 4.583322 4.587414 4.778230 41 H 4.261664 3.848030 2.732011 3.850408 3.773137 42 H 5.315258 6.131000 5.431986 6.174576 6.107573 43 H 4.544592 5.056399 4.691327 5.110220 5.438758 44 H 2.675469 1.091812 2.190856 2.717538 4.168644 45 H 3.300710 1.092469 2.172766 2.824470 4.210719 46 H 6.134927 4.192422 2.775698 2.164997 1.092570 47 H 6.775456 4.703464 3.505349 2.169788 1.092041 48 H 5.798386 4.238381 2.808007 2.170202 1.093052 16 17 18 19 20 16 C 0.000000 17 C 2.429984 0.000000 18 C 2.226606 1.375325 0.000000 19 C 7.732666 6.605554 5.692310 0.000000 20 C 3.590075 2.532601 1.463693 4.228662 0.000000 21 C 4.723033 3.010179 2.499078 3.713716 1.404446 22 C 5.977242 4.391406 3.769203 2.450546 2.425827 23 C 6.325333 5.207050 4.268857 1.423456 2.805207 24 C 5.536308 4.952242 3.760993 2.450399 2.426237 25 C 4.152753 3.776635 2.485277 3.714798 1.404023 26 C 3.853119 6.206818 5.751200 10.331695 6.775409 27 C 4.875187 7.230412 6.578734 10.614982 7.418791 28 C 6.127028 8.517375 7.929928 11.962529 8.800208 29 C 6.568724 8.951155 8.556586 12.985587 9.574707 30 C 5.854464 8.153780 7.945073 12.764548 9.093333 31 C 4.509159 6.786716 6.584289 11.503368 7.753224 32 H 7.004172 8.367639 7.597240 9.915470 7.876635 33 H 5.565402 7.312306 7.122452 11.531191 8.107682 34 H 2.484397 4.236467 3.232473 7.149780 3.843600 35 H 2.115912 4.249942 4.327703 9.799157 5.696280 36 H 3.488801 1.080470 2.219143 6.602154 2.938641 37 H 4.833814 2.704236 2.726154 4.579633 2.163704 38 H 6.867168 5.048225 4.643366 2.673659 3.409263 39 H 6.177141 5.897026 4.631570 2.673775 3.409877 40 H 3.769308 4.056369 2.686775 4.590062 2.152461 41 H 4.905718 7.157415 6.324989 9.881177 6.981729 42 H 7.633365 10.018383 9.634985 14.012962 10.648758 43 H 6.494530 8.696723 8.633272 13.639620 9.853892 44 H 3.146532 4.762030 4.724941 9.691905 5.879692 45 H 2.609794 3.884736 3.475839 7.977609 4.378500 46 H 2.768966 4.839029 4.180454 8.519861 5.052710 47 H 2.710199 4.562888 4.408080 9.387492 5.563946 48 H 3.438823 5.741360 5.398027 10.196464 6.501362 21 22 23 24 25 21 C 0.000000 22 C 1.383277 0.000000 23 C 2.412921 1.404887 0.000000 24 C 2.789518 2.428685 1.403392 0.000000 25 C 2.415636 2.789808 2.413039 1.384687 0.000000 26 C 8.068992 9.117713 9.069995 7.944451 6.722226 27 C 8.771790 9.692236 9.448435 8.209410 7.108683 28 C 10.153523 11.078175 10.816474 9.559437 8.479925 29 C 10.887682 11.910692 11.777902 10.579380 9.420634 30 C 10.338739 11.457442 11.485669 10.383422 9.140251 31 C 8.976376 10.115258 10.198977 9.145607 7.873194 32 H 8.825281 9.375301 9.061276 8.137045 7.505709 33 H 9.131569 10.173469 10.312094 9.420776 8.289643 34 H 5.201372 6.086803 5.906476 4.754562 3.561477 35 H 6.810932 8.079149 8.403954 7.535354 6.158486 36 H 2.898375 4.227108 5.275719 5.304091 4.312783 37 H 1.085351 2.131234 3.391139 3.874773 3.404538 38 H 2.145995 1.084693 2.159979 3.410979 3.874484 39 H 3.874411 3.411287 2.158597 1.084905 2.147485 40 H 3.397534 3.874294 3.396931 2.142380 1.084513 41 H 8.355066 9.162093 8.785008 7.490954 6.490046 42 H 11.967229 12.981396 12.823022 11.605555 10.466828 43 H 11.049005 12.219054 12.332875 11.280113 10.005940 44 H 6.869264 8.043544 8.363955 7.576980 6.319334 45 H 5.390509 6.457278 6.684143 5.901036 4.713861 46 H 6.399759 7.379323 7.262741 6.112247 4.892445 47 H 6.744754 7.891720 8.055001 7.101712 5.803946 48 H 7.804649 8.899690 8.899325 7.786454 6.512677 26 27 28 29 30 26 C 0.000000 27 C 1.395897 0.000000 28 C 2.408893 1.386764 0.000000 29 C 2.828713 2.431868 1.386905 0.000000 30 C 2.446463 2.789211 2.382888 1.390640 0.000000 31 C 1.395266 2.379508 2.720777 2.394055 1.385282 32 H 5.240531 5.140309 5.761968 6.423751 6.498776 33 H 3.254665 4.014542 4.401794 4.183491 3.445123 34 H 3.190148 3.605581 4.991607 5.875016 5.632125 35 H 2.735628 4.001882 4.952167 5.012376 4.071644 36 H 7.249855 8.299828 9.579984 9.977427 9.130400 37 H 8.379188 9.219194 10.583333 11.202194 10.530643 38 H 10.105239 10.725415 12.112163 12.913189 12.412728 39 H 8.163105 8.245124 9.547046 10.662068 10.606695 40 H 5.882384 6.151375 7.505427 8.500548 8.314708 41 H 2.149025 1.082579 2.147836 3.406586 3.871668 42 H 3.912289 3.407503 2.148677 1.083794 2.164036 43 H 3.413013 3.872564 3.380703 2.164116 1.083918 44 H 2.851268 4.125769 5.089105 5.149696 4.194449 45 H 3.455522 4.441335 5.673383 6.127359 5.456196 46 H 3.360518 3.679965 4.789308 5.524576 5.319146 47 H 4.012262 4.704625 5.632194 5.987053 5.462015 48 H 2.672515 3.144460 3.911436 4.281203 3.944218 31 32 33 34 35 31 C 0.000000 32 H 5.938713 0.000000 33 H 2.904984 4.162648 0.000000 34 H 4.429480 5.252102 5.171812 0.000000 35 H 2.810836 7.067532 4.505520 3.502755 0.000000 36 H 7.766837 9.197443 8.161818 5.276038 5.190352 37 H 9.150112 9.305289 9.249284 5.749951 6.832793 38 H 11.056355 10.214246 11.011037 7.122880 8.953371 39 H 9.441669 8.120319 9.753798 5.013535 8.069088 40 H 7.103236 6.950866 7.705356 2.720266 5.605891 41 H 3.368874 4.947223 4.690221 3.168428 4.486820 42 H 3.388356 7.119889 4.946485 6.928840 6.017424 43 H 2.136553 7.240378 3.772501 6.552887 4.551343 44 H 2.924289 5.169971 2.588955 3.578138 2.493883 45 H 4.139943 4.679521 3.746470 2.445082 3.209487 46 H 4.325499 7.397649 6.336759 2.587626 3.060878 47 H 4.479629 8.581772 6.723539 3.863401 2.513143 48 H 3.155909 7.647486 5.720308 3.684993 2.476719 36 37 38 39 40 36 H 0.000000 37 H 2.231443 0.000000 38 H 4.672939 2.455421 0.000000 39 H 6.327309 4.959643 4.306465 0.000000 40 H 4.798106 4.301196 4.958979 2.472875 0.000000 41 H 8.232365 8.913815 10.218268 7.421685 5.482329 42 H 11.040124 12.285024 13.988448 11.649721 9.528443 43 H 9.619316 11.155693 13.140985 11.557835 9.226508 44 H 5.616996 6.890214 8.863526 8.103487 5.870663 45 H 4.773722 5.572339 7.313526 6.428417 4.339122 46 H 5.866451 6.835252 8.400024 6.343285 4.028140 47 H 5.476119 6.925565 8.812565 7.525926 5.166507 48 H 6.752219 8.088102 9.887506 8.050816 5.678790 41 42 43 44 45 41 H 0.000000 42 H 4.290800 0.000000 43 H 4.955111 2.522927 0.000000 44 H 4.595322 6.155816 4.657666 0.000000 45 H 4.490030 7.184713 6.124409 1.771549 0.000000 46 H 3.481551 6.486366 6.168354 4.698961 4.363512 47 H 4.846549 6.904627 6.065542 4.824805 4.899363 48 H 3.459299 5.182120 4.673649 4.431533 4.777612 46 47 48 46 H 0.000000 47 H 1.773036 0.000000 48 H 1.772017 1.770222 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2401963 0.0702254 0.0647839 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.6691940925 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= 0.004000 -0.002617 0.004901 Rot= 1.000000 0.000238 0.000297 0.000091 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= 40055148. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2412 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1666. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2438 1399. Error on total polarization charges = 0.00992 SCF Done: E(RM06L) = -1795.28897030 A.U. after 11 cycles NFock= 11 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 0.000046932 -0.000047932 -0.000046984 2 9 0.000270930 0.000102471 -0.000101395 3 9 0.000359976 -0.000145781 -0.000258819 4 8 0.000380442 -0.000026033 -0.000214458 5 7 0.000150535 0.000586727 0.000514553 6 7 0.000111914 -0.000221331 -0.000141212 7 7 0.000146807 0.000163083 -0.000114979 8 7 -0.000175238 0.000126936 0.000044587 9 7 -0.000184067 -0.000007800 0.000048426 10 6 -0.000279919 0.000038906 -0.000042661 11 6 -0.000089855 -0.000402158 0.000076640 12 6 -0.000051999 -0.000408181 -0.000291396 13 6 -0.000386796 0.000152648 -0.000195649 14 6 0.000213778 0.000094781 0.000056001 15 6 0.000022070 0.000019447 0.000123974 16 6 0.000088443 0.000013299 -0.000072149 17 6 -0.000066295 -0.000040824 -0.000202049 18 6 0.000179143 -0.000125239 0.000166127 19 6 0.000447922 -0.000024057 -0.000074892 20 6 0.000125960 -0.000017136 -0.000033016 21 6 0.000027944 0.000023079 -0.000223141 22 6 0.000236498 -0.000081713 -0.000140287 23 6 -0.000322875 0.000023040 0.000159080 24 6 0.000015237 -0.000060101 0.000141502 25 6 -0.000317607 0.000176238 0.000103198 26 6 -0.000047491 -0.000189583 0.000003162 27 6 0.000138716 -0.000014637 -0.000007009 28 6 -0.000649166 0.000275649 0.000478692 29 6 0.000323087 -0.000081475 -0.000168478 30 6 -0.000049552 -0.000060012 0.000096912 31 6 -0.000346590 -0.000011558 0.000075330 32 1 0.000003543 0.000023666 -0.000021920 33 1 -0.000049178 0.000125942 -0.000026089 34 1 -0.000094300 -0.000148568 0.000267511 35 1 0.000016322 0.000099803 0.000040067 36 1 0.000004096 0.000040238 -0.000012867 37 1 -0.000027363 0.000010158 0.000016217 38 1 0.000043191 -0.000019898 -0.000015976 39 1 -0.000057577 -0.000005967 0.000041729 40 1 0.000008990 -0.000010574 -0.000006595 41 1 0.000014362 0.000004544 -0.000025462 42 1 -0.000047364 0.000014664 0.000027246 43 1 -0.000002065 0.000013486 -0.000027762 44 1 -0.000050984 0.000043141 -0.000034758 45 1 0.000067141 0.000024301 0.000009028 46 1 -0.000044143 -0.000018652 -0.000016534 47 1 -0.000100490 -0.000057704 -0.000002013 48 1 -0.000003063 0.000030667 0.000028565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649166 RMS 0.000170779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000467784 RMS 0.000108982 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 4 5 6 7 8 9 10 11 DE= -6.59D-05 DEPred=-6.39D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-01 DXNew= 7.4237D-01 6.2342D-01 Trust test= 1.03D+00 RLast= 2.08D-01 DXMaxT set to 6.23D-01 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00223 0.00411 0.00681 0.00894 Eigenvalues --- 0.00925 0.01225 0.01305 0.01515 0.01595 Eigenvalues --- 0.01658 0.01808 0.01848 0.01952 0.02049 Eigenvalues --- 0.02060 0.02120 0.02130 0.02136 0.02162 Eigenvalues --- 0.02174 0.02178 0.02183 0.02198 0.02209 Eigenvalues --- 0.02217 0.02230 0.02238 0.02245 0.02255 Eigenvalues --- 0.02259 0.02349 0.02438 0.02490 0.02538 Eigenvalues --- 0.02742 0.02966 0.04330 0.04494 0.04952 Eigenvalues --- 0.05349 0.05575 0.05625 0.05878 0.06008 Eigenvalues --- 0.07078 0.07640 0.08368 0.09642 0.12590 Eigenvalues --- 0.14864 0.15940 0.15986 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16013 0.16021 0.16131 0.16263 0.17739 Eigenvalues --- 0.18447 0.19015 0.20783 0.22036 0.22192 Eigenvalues --- 0.22485 0.22870 0.23421 0.23512 0.23727 Eigenvalues --- 0.23864 0.24563 0.24651 0.24956 0.24978 Eigenvalues --- 0.25000 0.25010 0.25330 0.26001 0.27011 Eigenvalues --- 0.28311 0.29491 0.29559 0.29800 0.30718 Eigenvalues --- 0.32190 0.33358 0.34280 0.34397 0.34484 Eigenvalues --- 0.34526 0.34614 0.35007 0.35259 0.35292 Eigenvalues --- 0.35396 0.35441 0.35484 0.35530 0.35657 Eigenvalues --- 0.35751 0.35926 0.36193 0.36511 0.37752 Eigenvalues --- 0.39644 0.40440 0.41442 0.42077 0.42291 Eigenvalues --- 0.43282 0.43576 0.44668 0.45177 0.46409 Eigenvalues --- 0.46681 0.46730 0.46937 0.47195 0.47524 Eigenvalues --- 0.47877 0.48131 0.49868 0.50704 0.51882 Eigenvalues --- 0.53145 0.53515 0.55211 0.58322 0.62766 Eigenvalues --- 0.64333 1.19511 1.44569 Eigenvalue 1 is 2.62D-07 Eigenvector: D16 D15 D14 D30 D31 1 0.28447 0.28443 0.26844 0.26522 0.25740 D32 D19 D18 D33 D34 1 0.25665 0.23760 0.23756 0.23626 0.22845 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.87431287D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15099 0.07952 1.55976 -2.00000 -0.27958 RFO-DIIS coefs: 0.13644 0.35287 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.13664039 RMS(Int)= 0.00861928 Iteration 2 RMS(Cart)= 0.01637698 RMS(Int)= 0.00009982 Iteration 3 RMS(Cart)= 0.00023037 RMS(Int)= 0.00003730 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003730 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29276 -0.00012 0.00019 0.00178 0.00198 3.29475 R2 3.23620 -0.00009 0.00006 -0.00008 -0.00004 3.23617 R3 2.57079 -0.00024 0.00076 0.00224 0.00300 2.57380 R4 2.54599 0.00047 -0.00078 -0.00159 -0.00237 2.54362 R5 2.66355 0.00034 -0.00051 -0.00156 -0.00208 2.66147 R6 1.84050 0.00032 -0.00061 -0.00170 -0.00230 1.83819 R7 2.56757 -0.00005 -0.00025 -0.00058 -0.00081 2.56676 R8 2.54994 -0.00012 0.00032 0.00054 0.00088 2.55082 R9 2.73256 0.00016 -0.00081 -0.00142 -0.00223 2.73034 R10 2.50676 0.00007 0.00019 0.00033 0.00051 2.50727 R11 2.56909 -0.00004 0.00027 0.00109 0.00133 2.57042 R12 2.50039 0.00002 -0.00025 -0.00030 -0.00055 2.49984 R13 2.47071 -0.00000 0.00016 0.00055 0.00072 2.47142 R14 2.60570 0.00007 -0.00016 -0.00017 -0.00033 2.60537 R15 2.20975 -0.00009 0.00011 0.00060 0.00071 2.21046 R16 2.04365 0.00000 -0.00004 -0.00011 -0.00015 2.04350 R17 2.04429 0.00010 -0.00029 -0.00077 -0.00106 2.04323 R18 2.93079 -0.00006 0.00124 0.00411 0.00535 2.93614 R19 2.06323 0.00007 -0.00053 -0.00141 -0.00194 2.06128 R20 2.06447 0.00001 -0.00003 -0.00031 -0.00034 2.06413 R21 2.95657 -0.00019 0.00200 0.00675 0.00875 2.96532 R22 2.87222 -0.00012 0.00061 -0.00009 0.00052 2.87274 R23 2.88766 -0.00006 -0.00040 -0.00165 -0.00205 2.88561 R24 2.83519 -0.00010 0.00026 0.00088 0.00114 2.83632 R25 2.06774 0.00004 -0.00017 -0.00038 -0.00054 2.06720 R26 2.06466 -0.00003 -0.00003 -0.00026 -0.00029 2.06437 R27 2.06366 0.00011 -0.00036 -0.00067 -0.00103 2.06263 R28 2.06557 -0.00002 0.00011 0.00012 0.00023 2.06580 R29 2.59899 0.00003 0.00008 -0.00007 -0.00001 2.59898 R30 2.04179 -0.00002 0.00008 -0.00001 0.00007 2.04187 R31 2.76598 -0.00001 -0.00003 0.00057 0.00054 2.76651 R32 2.68994 0.00017 -0.00055 -0.00154 -0.00209 2.68786 R33 2.65402 -0.00013 0.00036 0.00087 0.00123 2.65525 R34 2.65322 -0.00029 0.00073 0.00176 0.00249 2.65571 R35 2.61401 0.00014 -0.00036 -0.00035 -0.00072 2.61330 R36 2.05102 0.00003 -0.00017 -0.00059 -0.00076 2.05026 R37 2.65485 -0.00026 0.00063 0.00132 0.00195 2.65681 R38 2.04977 -0.00002 0.00005 -0.00016 -0.00011 2.04967 R39 2.65203 -0.00013 0.00033 0.00080 0.00113 2.65316 R40 2.61668 0.00014 -0.00039 -0.00054 -0.00093 2.61575 R41 2.05017 -0.00006 0.00018 0.00012 0.00029 2.05047 R42 2.04943 0.00001 0.00004 -0.00012 -0.00009 2.04934 R43 2.63786 -0.00002 0.00012 0.00033 0.00045 2.63831 R44 2.63667 0.00010 -0.00052 -0.00182 -0.00234 2.63433 R45 2.62060 -0.00015 0.00033 0.00058 0.00091 2.62151 R46 2.04578 -0.00000 0.00004 0.00041 0.00045 2.04623 R47 2.62087 -0.00018 0.00041 0.00125 0.00165 2.62252 R48 2.62793 0.00010 -0.00035 -0.00095 -0.00130 2.62663 R49 2.04807 -0.00003 0.00009 0.00033 0.00041 2.04849 R50 2.61780 0.00001 -0.00015 -0.00014 -0.00029 2.61751 R51 2.04831 0.00002 -0.00007 -0.00029 -0.00036 2.04795 A1 1.56006 0.00000 0.00029 0.00026 0.00058 1.56064 A2 1.85662 -0.00007 0.00014 -0.00191 -0.00177 1.85485 A3 1.91496 0.00010 -0.00001 0.00050 0.00042 1.91538 A4 2.12072 0.00030 0.00294 0.00612 0.00885 2.12957 A5 2.24338 -0.00041 -0.00319 -0.00899 -0.01233 2.23105 A6 1.77586 -0.00018 0.00043 0.00000 0.00048 1.77634 A7 1.77951 -0.00016 0.00057 0.00016 0.00072 1.78023 A8 1.95369 0.00006 -0.00054 -0.00077 -0.00128 1.95241 A9 2.02211 0.00018 -0.00070 -0.00036 -0.00108 2.02104 A10 2.11391 -0.00006 0.00018 0.00033 0.00051 2.11442 A11 2.14712 -0.00012 0.00053 0.00001 0.00054 2.14766 A12 1.93230 0.00007 -0.00029 -0.00031 -0.00056 1.93174 A13 2.13535 0.00005 -0.00183 -0.00670 -0.00855 2.12680 A14 2.21542 -0.00012 0.00211 0.00702 0.00911 2.22453 A15 1.96359 0.00041 0.00113 -0.00029 0.00078 1.96438 A16 1.88246 -0.00026 -0.00341 -0.00977 -0.01317 1.86929 A17 1.88178 -0.00003 0.00479 0.01498 0.01977 1.90155 A18 1.93378 -0.00005 0.00032 -0.00086 -0.00058 1.93320 A19 1.90831 -0.00014 -0.00189 -0.00092 -0.00289 1.90542 A20 1.89187 0.00007 -0.00086 -0.00290 -0.00371 1.88816 A21 1.91468 0.00004 0.00070 0.00434 0.00503 1.91972 A22 1.92625 0.00014 -0.00128 -0.00414 -0.00542 1.92082 A23 1.86505 -0.00012 -0.00023 -0.00105 -0.00132 1.86373 A24 1.90664 -0.00022 -0.00067 -0.00002 -0.00068 1.90596 A25 1.92287 0.00015 0.00241 0.00201 0.00442 1.92729 A26 1.92813 0.00001 -0.00088 -0.00110 -0.00200 1.92613 A27 1.93781 0.00009 -0.00075 -0.00192 -0.00265 1.93516 A28 1.92313 0.00026 -0.00271 -0.00763 -0.01033 1.91280 A29 1.88174 -0.00016 0.00061 0.00175 0.00236 1.88410 A30 1.92540 -0.00023 0.00193 0.00696 0.00886 1.93427 A31 1.90497 0.00006 0.00020 0.00004 0.00022 1.90519 A32 1.88953 -0.00002 0.00076 0.00081 0.00154 1.89107 A33 1.92510 0.00007 -0.00010 0.00134 0.00124 1.92634 A34 1.93229 0.00001 -0.00040 -0.00104 -0.00144 1.93086 A35 1.93181 -0.00007 0.00018 -0.00119 -0.00100 1.93081 A36 1.89378 -0.00003 0.00009 0.00052 0.00061 1.89439 A37 1.89090 0.00001 0.00002 0.00036 0.00038 1.89128 A38 1.88877 0.00001 0.00022 0.00004 0.00026 1.88903 A39 1.98734 -0.00000 0.00004 -0.00028 -0.00030 1.98704 A40 2.14284 -0.00030 0.00197 0.00157 0.00343 2.14627 A41 2.15300 0.00030 -0.00196 -0.00134 -0.00341 2.14959 A42 1.93170 0.00010 -0.00071 -0.00073 -0.00145 1.93025 A43 2.10186 -0.00007 0.00024 0.00053 0.00077 2.10264 A44 2.24945 -0.00003 0.00047 0.00012 0.00060 2.25005 A45 1.99195 -0.00016 0.00092 0.00153 0.00244 1.99439 A46 2.08790 0.00016 -0.00088 -0.00115 -0.00203 2.08587 A47 2.20332 0.00000 -0.00004 -0.00036 -0.00040 2.20292 A48 2.11555 0.00004 -0.00006 -0.00037 -0.00043 2.11512 A49 2.09661 0.00006 -0.00054 -0.00063 -0.00118 2.09543 A50 2.07103 -0.00010 0.00060 0.00100 0.00160 2.07263 A51 2.11111 0.00004 -0.00032 -0.00045 -0.00077 2.11034 A52 2.09699 -0.00002 0.00033 0.00010 0.00042 2.09741 A53 2.07503 -0.00002 -0.00000 0.00036 0.00035 2.07539 A54 2.09192 0.00008 -0.00039 -0.00112 -0.00151 2.09041 A55 2.10012 0.00001 -0.00020 -0.00035 -0.00055 2.09957 A56 2.09113 -0.00008 0.00059 0.00146 0.00206 2.09319 A57 2.09597 0.00015 -0.00046 -0.00122 -0.00168 2.09429 A58 2.09759 -0.00001 -0.00036 -0.00092 -0.00129 2.09631 A59 2.08962 -0.00014 0.00083 0.00214 0.00297 2.09259 A60 2.09221 0.00008 -0.00050 -0.00144 -0.00195 2.09026 A61 2.09078 -0.00007 0.00049 0.00109 0.00158 2.09236 A62 2.10019 -0.00001 0.00002 0.00035 0.00037 2.10056 A63 2.11046 0.00005 -0.00021 -0.00013 -0.00034 2.11012 A64 2.08041 -0.00001 0.00007 -0.00035 -0.00028 2.08013 A65 2.09230 -0.00004 0.00014 0.00049 0.00063 2.09293 A66 2.10566 -0.00023 0.00044 0.00138 0.00181 2.10746 A67 2.13569 0.00022 0.00010 -0.00038 -0.00030 2.13540 A68 2.04156 0.00001 -0.00046 -0.00094 -0.00140 2.04016 A69 2.09301 -0.00003 0.00028 0.00054 0.00082 2.09383 A70 2.08930 0.00005 -0.00022 -0.00022 -0.00044 2.08885 A71 2.10088 -0.00001 -0.00005 -0.00032 -0.00038 2.10050 A72 2.06975 -0.00009 0.00030 0.00057 0.00088 2.07062 A73 2.07523 -0.00007 0.00021 0.00074 0.00094 2.07618 A74 2.13821 0.00016 -0.00051 -0.00131 -0.00182 2.13638 A75 2.06238 -0.00008 0.00036 0.00108 0.00144 2.06382 A76 2.10039 0.00009 -0.00052 -0.00140 -0.00192 2.09847 A77 2.12041 -0.00001 0.00016 0.00031 0.00047 2.12088 A78 2.08012 0.00003 -0.00043 -0.00142 -0.00185 2.07827 A79 2.12037 -0.00004 0.00026 0.00060 0.00086 2.12123 A80 2.08268 0.00001 0.00017 0.00082 0.00098 2.08367 A81 2.07809 0.00009 -0.00070 -0.00223 -0.00296 2.07513 A82 2.05380 -0.00002 -0.00012 0.00009 -0.00005 2.05376 A83 2.15108 -0.00008 0.00076 0.00203 0.00278 2.15387 A84 3.14511 -0.00034 0.00186 0.00299 0.00485 3.14996 A85 3.13983 0.00014 -0.00083 -0.00221 -0.00304 3.13679 D1 0.00016 -0.00003 -0.00233 0.00090 -0.00144 -0.00128 D2 -3.13659 -0.00011 0.00633 0.01249 0.01887 -3.11772 D3 0.00428 0.00002 0.00247 -0.00099 0.00149 0.00576 D4 -3.11953 0.00000 0.00196 0.00353 0.00548 -3.11405 D5 1.24063 -0.00008 -0.00146 -0.02833 -0.02979 1.21083 D6 -0.86110 0.00007 -0.00027 -0.02846 -0.02872 -0.88982 D7 -2.95821 0.00005 0.00167 -0.02415 -0.02248 -2.98070 D8 0.00683 0.00005 0.00049 0.00058 0.00110 0.00793 D9 3.05881 -0.00008 -0.00247 -0.02563 -0.02844 3.03037 D10 -0.00883 -0.00004 -0.00043 -0.00096 -0.00139 -0.01022 D11 -3.13494 -0.00001 0.00038 -0.00200 -0.00157 -3.13650 D12 -3.05272 0.00005 0.00254 0.02656 0.02887 -3.02385 D13 0.10436 0.00009 0.00334 0.02551 0.02870 0.13305 D14 -1.41177 0.00013 0.04100 0.11210 0.15310 -1.25867 D15 2.73341 0.00011 0.04227 0.12017 0.16241 2.89582 D16 0.69382 0.00018 0.04255 0.12084 0.16347 0.85729 D17 1.62191 0.00001 0.03761 0.08130 0.11888 1.74078 D18 -0.51609 -0.00001 0.03887 0.08937 0.12818 -0.38791 D19 -2.55568 0.00006 0.03916 0.09004 0.12924 -2.42644 D20 -0.00295 -0.00005 -0.00042 -0.00003 -0.00050 -0.00346 D21 3.12863 -0.00001 -0.00044 -0.00234 -0.00279 3.12584 D22 -0.00206 0.00002 0.00018 -0.00051 -0.00029 -0.00235 D23 -3.13344 -0.00002 0.00021 0.00184 0.00204 -3.13139 D24 0.00642 0.00001 0.00016 0.00086 0.00099 0.00740 D25 3.13164 -0.00002 -0.00073 0.00180 0.00097 3.13261 D26 -0.00457 0.00003 0.00150 -0.00054 0.00096 -0.00361 D27 3.13214 0.00012 -0.00722 -0.01220 -0.01937 3.11277 D28 0.00805 -0.00002 0.00048 -0.00024 0.00024 0.00829 D29 -3.13965 -0.00005 0.00106 0.00342 0.00448 -3.13516 D30 1.15547 0.00015 0.04085 0.10911 0.14997 1.30543 D31 -3.01413 0.00021 0.03930 0.10670 0.14599 -2.86814 D32 -0.89305 0.00018 0.03930 0.10659 0.14588 -0.74717 D33 -3.01891 0.00006 0.03747 0.09576 0.13324 -2.88568 D34 -0.90532 0.00012 0.03592 0.09335 0.12926 -0.77606 D35 1.21575 0.00009 0.03592 0.09325 0.12915 1.34491 D36 -0.93481 0.00003 0.03540 0.09107 0.12649 -0.80832 D37 1.17878 0.00009 0.03385 0.08866 0.12251 1.30129 D38 -2.98333 0.00006 0.03385 0.08856 0.12241 -2.86092 D39 -0.99837 0.00004 0.01076 0.01647 0.02722 -0.97115 D40 1.14011 -0.00002 0.01083 0.01873 0.02957 1.16969 D41 -3.08429 0.00001 0.01058 0.01646 0.02704 -3.05725 D42 -3.10492 0.00004 0.01113 0.01371 0.02483 -3.08009 D43 -0.96643 -0.00002 0.01119 0.01597 0.02717 -0.93926 D44 1.09235 0.00001 0.01094 0.01370 0.02464 1.11700 D45 1.06038 -0.00002 0.00912 0.01193 0.02105 1.08142 D46 -3.08432 -0.00007 0.00919 0.01419 0.02340 -3.06093 D47 -1.02554 -0.00004 0.00894 0.01192 0.02086 -1.00467 D48 0.00864 0.00003 0.01081 0.02353 0.03435 0.04299 D49 -3.10673 0.00007 0.00746 0.02090 0.02836 -3.07836 D50 2.08768 0.00009 0.01285 0.02923 0.04207 2.12976 D51 -1.02768 0.00014 0.00949 0.02660 0.03608 -0.99160 D52 -2.08726 -0.00007 0.01301 0.02980 0.04281 -2.04445 D53 1.08055 -0.00003 0.00965 0.02717 0.03682 1.11737 D54 1.01783 0.00012 0.00015 0.00637 0.00651 1.02434 D55 3.11416 0.00013 -0.00006 0.00722 0.00715 3.12131 D56 -1.07459 0.00011 0.00007 0.00581 0.00588 -1.06870 D57 -1.11934 -0.00011 0.00276 0.01257 0.01534 -1.10400 D58 0.97699 -0.00010 0.00255 0.01342 0.01598 0.99297 D59 3.07143 -0.00012 0.00269 0.01202 0.01471 3.08614 D60 3.08981 0.00001 0.00057 0.00738 0.00794 3.09775 D61 -1.09705 0.00003 0.00036 0.00823 0.00858 -1.08847 D62 0.99739 0.00001 0.00050 0.00682 0.00732 1.00471 D63 2.25299 0.00001 -0.02009 -0.02488 -0.04496 2.20803 D64 -0.88329 -0.00009 -0.01061 -0.01219 -0.02279 -0.90608 D65 -1.88443 0.00014 -0.02156 -0.02778 -0.04936 -1.93379 D66 1.26248 0.00004 -0.01207 -0.01509 -0.02719 1.23529 D67 0.19901 0.00006 -0.01974 -0.02315 -0.04288 0.15612 D68 -2.93727 -0.00003 -0.01025 -0.01046 -0.02071 -2.95798 D69 -0.00782 -0.00000 -0.00222 0.00091 -0.00132 -0.00914 D70 3.14035 0.00003 -0.00285 -0.00303 -0.00589 3.13446 D71 3.11407 0.00001 -0.00166 -0.00409 -0.00574 3.10833 D72 -0.02094 0.00004 -0.00228 -0.00802 -0.01031 -0.03125 D73 3.01025 0.00003 0.00063 0.00115 0.00179 3.01204 D74 -0.13027 -0.00001 0.00202 0.00430 0.00632 -0.12394 D75 -0.13825 -0.00001 0.00130 0.00529 0.00659 -0.13166 D76 3.00442 -0.00004 0.00269 0.00844 0.01112 3.01554 D77 3.13867 -0.00004 0.00126 0.00418 0.00544 -3.13908 D78 -0.01388 -0.00003 0.00120 0.00472 0.00592 -0.00796 D79 -0.00399 -0.00000 -0.00011 0.00108 0.00096 -0.00302 D80 3.12665 0.00001 -0.00017 0.00162 0.00144 3.12809 D81 -3.14057 0.00005 -0.00162 -0.00503 -0.00666 3.13596 D82 -0.00422 0.00002 -0.00078 -0.00351 -0.00429 -0.00851 D83 0.00207 0.00001 -0.00027 -0.00196 -0.00223 -0.00016 D84 3.13842 -0.00001 0.00058 -0.00044 0.00013 3.13855 D85 0.00313 -0.00001 0.00038 0.00064 0.00102 0.00416 D86 3.13932 0.00000 0.00021 0.00019 0.00040 3.13971 D87 -3.12764 -0.00002 0.00044 0.00011 0.00055 -3.12709 D88 0.00854 -0.00001 0.00027 -0.00034 -0.00007 0.00847 D89 3.13981 0.00000 -0.00017 -0.00146 -0.00162 3.13818 D90 -0.00032 0.00001 -0.00029 -0.00151 -0.00180 -0.00212 D91 0.00359 -0.00001 0.00001 -0.00100 -0.00099 0.00260 D92 -3.13654 -0.00000 -0.00011 -0.00106 -0.00117 -3.13770 D93 3.14150 0.00001 -0.00021 0.00058 0.00038 -3.14131 D94 0.00158 0.00001 -0.00039 0.00014 -0.00025 0.00132 D95 -0.00156 0.00001 -0.00009 0.00064 0.00055 -0.00101 D96 -3.14148 0.00001 -0.00027 0.00020 -0.00008 -3.14156 D97 0.00066 -0.00002 0.00037 0.00111 0.00148 0.00214 D98 -3.13565 0.00001 -0.00048 -0.00042 -0.00090 -3.13655 D99 3.14058 -0.00002 0.00055 0.00156 0.00211 -3.14050 D100 0.00426 0.00001 -0.00029 0.00003 -0.00027 0.00399 D101 -3.12121 0.00002 -0.00398 -0.00584 -0.00983 -3.13104 D102 0.01781 0.00002 -0.00308 -0.00413 -0.00721 0.01060 D103 -0.00447 -0.00002 -0.00079 -0.00334 -0.00414 -0.00861 D104 3.13455 -0.00002 0.00011 -0.00163 -0.00152 3.13303 D105 0.00144 0.00009 0.00726 0.01062 0.01786 0.01930 D106 3.12043 -0.00003 0.00340 0.00458 0.00798 3.12841 D107 -3.11484 0.00013 0.00400 0.00805 0.01204 -3.10280 D108 0.00416 0.00002 0.00015 0.00201 0.00216 0.00632 D109 -3.14150 0.00001 0.00025 0.00094 0.00120 -3.14030 D110 0.00125 0.00000 0.00056 0.00148 0.00204 0.00330 D111 0.00269 0.00001 -0.00066 -0.00078 -0.00144 0.00125 D112 -3.13775 0.00000 -0.00035 -0.00025 -0.00059 -3.13834 D113 -3.13788 -0.00000 0.00067 0.00244 0.00311 -3.13476 D114 0.00020 -0.00001 0.00002 -0.00012 -0.00010 0.00010 D115 0.00255 0.00001 0.00036 0.00190 0.00227 0.00482 D116 3.14063 -0.00000 -0.00030 -0.00066 -0.00095 3.13968 D117 -0.00292 -0.00000 -0.00099 -0.00323 -0.00423 -0.00715 D118 3.13465 -0.00004 -0.00148 -0.00431 -0.00579 3.12886 D119 -3.14095 0.00001 -0.00033 -0.00063 -0.00096 3.14127 D120 -0.00338 -0.00003 -0.00082 -0.00171 -0.00253 -0.00591 D121 3.11885 -0.00012 -0.00304 -0.00468 -0.00773 3.11112 D122 -0.00044 -0.00001 0.00076 0.00131 0.00207 0.00163 D123 -0.01881 -0.00009 -0.00257 -0.00362 -0.00620 -0.02501 D124 -3.13810 0.00002 0.00124 0.00236 0.00361 -3.13450 Item Value Threshold Converged? Maximum Force 0.000468 0.000002 NO RMS Force 0.000109 0.000001 NO Maximum Displacement 1.101594 0.000006 NO RMS Displacement 0.145220 0.000004 NO Predicted change in Energy=-1.885411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.855604 8.199339 6.752374 2 9 0 -1.714180 10.996259 3.045084 3 9 0 2.411499 9.305016 -0.049100 4 8 0 1.198593 8.283547 4.477077 5 7 0 1.054686 11.296792 4.935555 6 7 0 2.383965 11.086696 5.119350 7 7 0 2.018522 13.069923 4.063623 8 7 0 -0.476240 7.261965 6.519856 9 7 0 3.516124 3.920338 12.087828 10 6 0 2.907969 12.180129 4.580654 11 6 0 0.862264 12.473168 4.302170 12 6 0 0.069062 10.288442 5.250700 13 6 0 0.080989 9.107469 4.241112 14 6 0 -1.241849 8.278638 4.400691 15 6 0 -1.231824 7.056232 3.485620 16 6 0 -1.409917 7.870048 5.835112 17 6 0 -2.133055 7.466547 8.121175 18 6 0 -0.864115 7.028535 7.822114 19 6 0 2.760648 4.447165 11.366741 20 6 0 0.059961 6.361969 8.741353 21 6 0 -0.234202 6.243885 10.110229 22 6 0 0.644186 5.615677 10.974054 23 6 0 1.851862 5.090556 10.481732 24 6 0 2.159247 5.203846 9.116496 25 6 0 1.269792 5.831676 8.261690 26 6 0 0.211205 9.627023 2.818413 27 6 0 1.270487 9.221291 2.004478 28 6 0 1.380549 9.715315 0.712861 29 6 0 0.469130 10.616742 0.181190 30 6 0 -0.585122 11.036903 0.983674 31 6 0 -0.691320 10.537805 2.271387 32 1 0 3.977040 12.342589 4.572714 33 1 0 -0.127206 12.836367 4.061151 34 1 0 1.035260 7.839400 5.326936 35 1 0 -2.080221 8.925582 4.126386 36 1 0 -2.679453 7.381171 9.049430 37 1 0 -1.155852 6.656053 10.507461 38 1 0 0.407810 5.531666 12.029281 39 1 0 3.091351 4.798461 8.736758 40 1 0 1.502572 5.916417 7.205896 41 1 0 2.002691 8.521087 2.386686 42 1 0 0.590101 10.981541 -0.832404 43 1 0 -1.320707 11.748215 0.626713 44 1 0 -0.903769 10.781766 5.257276 45 1 0 0.263178 9.904164 6.254567 46 1 0 -0.375197 6.417730 3.713388 47 1 0 -2.144492 6.471663 3.614786 48 1 0 -1.165774 7.360203 2.437638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.782218 0.000000 3 F 8.673231 5.427293 0.000000 4 O 4.649794 4.230090 4.795917 0.000000 5 N 5.308994 3.366129 5.536687 3.051321 0.000000 6 N 6.201345 4.594078 5.466994 3.110509 1.358272 7 N 7.396558 4.389826 5.589583 4.873666 2.198463 8 N 2.567900 5.248952 7.460850 2.832250 4.597127 9 N 9.347505 12.617289 13.323663 9.073702 10.565309 10 C 7.333609 5.012363 5.472420 4.256294 2.083481 11 C 6.171843 3.224839 5.600970 4.206736 1.349838 12 C 3.895259 2.923303 5.877246 2.427743 1.444833 13 C 3.969220 2.867167 4.886330 1.408392 2.494689 14 C 2.853227 3.073472 5.848165 2.441642 3.830066 15 C 3.822961 3.993815 5.552034 2.897623 5.031182 16 C 1.743506 4.201193 7.161445 2.969776 4.315790 17 C 1.712506 6.196856 9.528186 5.004680 5.914443 18 C 2.545811 6.267812 8.824286 4.125421 5.498367 19 C 8.180066 11.496291 12.411368 8.038987 9.549233 20 C 3.979006 7.554582 9.563646 4.813833 6.310789 21 C 4.687295 8.642434 10.935365 6.159993 7.346451 22 C 6.061883 9.868188 11.757744 7.045254 8.301027 23 C 6.762609 10.143851 11.356641 6.832117 8.361395 24 C 6.301649 9.242161 10.044470 5.650807 7.471567 25 C 4.990266 7.924013 9.079472 4.509992 6.401323 26 C 5.188414 2.373457 3.628720 2.351814 2.825222 27 C 6.372717 3.625136 2.350766 2.645426 3.597984 28 C 7.531195 4.081352 1.346026 4.031426 4.520886 29 C 7.751010 3.621156 2.355091 4.942729 4.838320 30 C 6.817972 2.350709 3.611896 4.792335 4.286476 31 C 5.498344 1.361995 4.065946 3.676754 3.274506 32 H 8.282660 6.044522 5.747950 4.919831 3.124980 33 H 6.015718 2.633795 5.984114 4.760138 2.128789 34 H 4.159357 4.767812 5.739672 0.972731 3.479529 35 H 2.832748 2.364509 6.144445 3.359437 4.013108 36 H 2.444770 7.074800 10.601992 6.062998 6.797048 37 H 4.401315 8.650792 11.453558 6.675154 7.580836 38 H 6.753673 10.727555 12.811723 8.076755 9.163846 39 H 7.132323 9.690252 9.897603 5.820072 7.799067 40 H 4.940761 7.311953 8.058767 3.625212 5.856918 41 H 6.539555 4.513878 2.591278 2.252273 3.885870 42 H 8.783073 4.510525 2.596496 5.986654 5.795220 43 H 7.243905 2.562963 4.511685 5.759870 4.940891 44 H 3.565656 2.365707 6.428796 3.357043 2.050440 45 H 3.589017 3.924716 6.686589 2.580867 2.075015 46 H 4.308362 4.816891 5.500765 2.557598 5.229102 47 H 3.651712 4.580579 6.496846 3.899063 5.938101 48 H 4.709205 3.727015 4.771063 3.256088 5.163987 6 7 8 9 10 6 N 0.000000 7 N 2.276246 0.000000 8 N 4.977023 6.781541 0.000000 9 N 10.059730 12.261549 7.622844 0.000000 10 C 1.326789 1.360209 6.277078 11.178178 0.000000 11 C 2.214872 1.322858 5.819481 11.866353 2.085266 12 C 2.452190 3.598081 3.326812 9.958981 3.476612 13 C 3.161067 4.414361 2.984805 10.013862 4.189075 14 C 4.642002 5.805174 2.471972 10.036193 5.698684 15 C 5.655762 6.860271 3.133659 10.313817 6.677672 16 C 5.025204 6.475420 1.307821 8.886088 6.228531 17 C 6.520728 8.068280 2.313247 7.760359 7.756614 18 C 5.858637 7.676863 1.378700 6.858841 7.160628 19 C 9.124426 11.324232 6.472468 1.169725 10.289383 20 C 6.390848 8.409148 2.456125 5.394953 7.698932 21 C 7.430779 9.393135 3.739765 4.834741 8.699909 22 C 8.199783 10.257127 4.879088 3.516062 9.438872 23 C 8.061759 10.241591 5.082473 2.592050 9.284402 24 C 7.115870 9.350214 4.233696 3.509605 8.354817 25 C 6.223417 8.400987 2.851024 4.831000 7.519076 26 C 3.485088 4.082953 4.445982 11.375887 4.110520 27 C 3.797631 4.428499 5.222897 11.611070 4.251206 28 C 4.722783 4.784142 6.571741 12.943428 4.834061 29 C 5.317225 4.846855 7.233737 13.996215 5.267580 30 C 5.091343 4.516439 6.701591 13.811877 5.142656 31 C 4.227239 4.119099 5.369067 12.564075 4.580919 32 H 2.100945 2.150344 7.031060 11.297066 1.081374 33 H 3.238381 2.158403 6.102542 12.537822 3.148463 34 H 3.522362 5.470022 2.010254 8.198988 4.786012 35 H 5.058196 5.829168 3.327023 10.943314 5.973313 36 H 7.403692 8.904558 3.356651 7.719741 8.615059 37 H 7.822572 9.630028 4.090232 5.639951 9.064055 38 H 9.083540 11.084738 5.842024 3.501631 10.292468 39 H 7.288891 9.560661 4.869416 3.490158 8.473243 40 H 5.644671 7.830245 2.489347 5.645528 6.935497 41 H 3.767648 4.848121 4.981323 10.842948 4.361377 42 H 6.217104 5.511153 8.308312 15.011815 6.009186 43 H 5.860545 4.970887 7.454442 14.697883 5.805334 44 H 3.304723 3.898750 3.763760 10.642889 4.116136 45 H 2.680454 4.231252 2.756508 8.967429 3.870002 46 H 5.602584 7.078434 2.932440 9.566117 6.688540 47 H 6.638461 7.814677 3.441958 10.504489 7.684194 48 H 5.803358 6.736799 4.141209 11.264058 6.664801 11 12 13 14 15 11 C 0.000000 12 C 2.510360 0.000000 13 C 3.455727 1.553740 0.000000 14 C 4.693727 2.545646 1.569179 0.000000 15 C 5.864738 3.905764 2.549867 1.527001 0.000000 16 C 5.357371 2.894399 2.508953 1.500918 2.492815 17 C 6.973018 4.588249 4.759149 3.910977 4.740142 18 C 6.709278 4.255583 4.247206 3.662182 4.352144 19 C 10.859500 8.875309 8.926006 8.900900 9.211902 20 C 7.595840 5.253754 5.271658 4.920333 5.456504 21 C 8.587184 6.329725 6.538041 6.144460 6.748377 22 C 9.570098 7.410957 7.605413 7.338774 7.853105 23 C 9.678287 7.586836 7.630001 7.530868 7.894212 24 C 8.814927 6.720593 6.582309 6.577280 6.829162 25 C 7.742951 5.510950 5.320631 5.215676 5.528875 26 C 3.275050 2.524619 1.520186 2.536357 3.022659 27 C 4.002591 3.622181 2.535823 3.597536 3.625304 28 C 4.556041 4.758199 3.808792 4.747747 4.645795 29 C 4.536888 5.095858 4.348739 5.118434 5.146818 30 C 3.894894 4.381285 3.844128 4.440193 4.745914 31 C 3.206763 3.084909 2.553848 3.152911 3.726642 32 H 3.129229 4.466708 5.074956 6.616803 7.500641 33 H 1.081229 2.818771 3.739039 4.704318 5.912815 34 H 4.748882 2.633849 1.922926 2.497215 3.023816 35 H 4.612427 2.782245 2.171882 1.093914 2.150542 36 H 7.810805 5.516966 5.806898 4.948023 5.758229 37 H 8.741696 6.506013 6.841516 6.319242 7.033645 38 H 10.397077 8.287993 8.576057 8.274214 8.832148 39 H 9.139777 7.171243 6.916694 7.049095 7.166716 40 H 7.199486 4.999235 4.581883 4.580515 4.755687 41 H 4.537466 3.881371 2.734169 3.826491 3.716927 42 H 5.353772 6.144593 5.432486 6.168225 6.113329 43 H 4.335886 5.044170 4.690648 5.127094 5.495085 44 H 2.625250 1.090785 2.192170 2.667149 4.138356 45 H 3.281849 1.092291 2.172997 2.888650 4.244151 46 H 6.208566 4.188449 2.778721 2.164821 1.092416 47 H 6.747677 4.705724 3.506069 2.167388 1.091497 48 H 5.807910 4.244139 2.803546 2.168613 1.093173 16 17 18 19 20 16 C 0.000000 17 C 2.431425 0.000000 18 C 2.225809 1.375318 0.000000 19 C 7.727139 6.602931 5.689179 0.000000 20 C 3.589023 2.532595 1.463977 4.225263 0.000000 21 C 4.722641 3.009466 2.499587 3.711624 1.405096 22 C 5.975807 4.390639 3.769067 2.449293 2.425536 23 C 6.321065 5.205490 4.266833 1.422352 2.802912 24 C 5.533087 4.953215 3.761068 2.449051 2.426723 25 C 4.150191 3.777819 2.485811 3.712259 1.405339 26 C 3.849086 6.187285 5.739815 10.315255 6.764959 27 C 4.866640 7.216454 6.573401 10.614369 7.417990 28 C 6.117938 8.502087 7.924569 11.965084 8.800316 29 C 6.560639 8.929639 8.546140 12.978108 9.568015 30 C 5.851983 8.129419 7.931526 12.744681 9.080348 31 C 4.509261 6.762487 6.569277 11.477693 7.737085 32 H 7.114533 8.584907 7.888888 10.486951 8.275801 33 H 5.427394 7.024400 6.958361 11.493044 7.991067 34 H 2.497613 4.240874 3.238988 7.138870 3.846070 35 H 2.117357 4.253224 4.328523 9.793517 5.696527 36 H 3.490354 1.080509 2.219484 6.600986 2.939060 37 H 4.834169 2.702997 2.726709 4.577829 2.164215 38 H 6.865851 5.047084 4.643131 2.674126 3.408941 39 H 6.173785 5.898479 4.632010 2.673871 3.410851 40 H 3.765411 4.056899 2.686586 4.588473 2.153432 41 H 4.895037 7.148483 6.323778 9.890032 6.986972 42 H 7.624776 9.996866 9.625055 14.008157 10.643228 43 H 6.494271 8.669461 8.617288 13.612898 9.836934 44 H 3.011342 4.550136 4.546065 9.533136 5.709831 45 H 2.666987 3.894629 3.463703 7.883560 4.332730 46 H 2.771567 4.859904 4.182554 8.502380 5.047068 47 H 2.724872 4.614918 4.432954 9.394243 5.581517 48 H 3.444179 5.766240 5.403109 10.179954 6.498901 21 22 23 24 25 21 C 0.000000 22 C 1.382898 0.000000 23 C 2.412435 1.405921 0.000000 24 C 2.792451 2.432188 1.403991 0.000000 25 C 2.418472 2.791946 2.411774 1.384195 0.000000 26 C 8.050750 9.099058 9.055260 7.938842 6.719711 27 C 8.765399 9.687415 9.448005 8.216481 7.116333 28 C 10.147352 11.074356 10.818566 9.569786 8.489979 29 C 10.872091 11.896522 11.770805 10.582799 9.425094 30 C 10.314560 11.432786 11.467826 10.377808 9.138085 31 C 8.949533 10.086989 10.175955 9.134132 7.866215 32 H 9.251638 9.865923 9.592959 8.655171 7.957998 33 H 8.947827 10.026049 10.253690 9.436088 8.286243 34 H 5.199720 6.081762 5.898720 4.750816 3.563529 35 H 6.812170 8.078888 8.399948 7.531641 6.155939 36 H 2.897924 4.227023 5.275530 5.306436 4.314859 37 H 1.084949 2.130781 3.390838 3.877315 3.406880 38 H 2.145274 1.084636 2.162122 3.414574 3.876566 39 H 3.877496 3.414960 2.160228 1.085060 2.147394 40 H 3.399819 3.876376 3.396344 2.142282 1.084467 41 H 8.357179 9.166779 8.793239 7.504594 6.502748 42 H 11.952659 12.968727 12.818167 11.611399 10.473090 43 H 11.018857 12.187547 12.308981 11.270105 10.000450 44 H 6.677711 7.859147 8.202335 7.442368 6.185003 45 H 5.339584 6.388259 6.600278 5.820542 4.650481 46 H 6.400755 7.375615 7.247873 6.090197 4.872011 47 H 6.774354 7.916329 8.064320 7.099179 5.801778 48 H 7.809138 8.898861 8.886218 7.766130 6.495225 26 27 28 29 30 26 C 0.000000 27 C 1.396133 0.000000 28 C 2.410085 1.387245 0.000000 29 C 2.828607 2.431838 1.387779 0.000000 30 C 2.447073 2.789583 2.384072 1.389951 0.000000 31 C 1.394028 2.377633 2.719952 2.392029 1.385129 32 H 4.963203 4.864542 5.342546 5.879580 5.949735 33 H 3.458151 4.387736 4.819267 4.509596 3.594248 34 H 3.188628 3.606062 4.992792 5.874763 5.631482 35 H 2.730100 3.977082 4.924709 4.992373 4.070581 36 H 7.226710 8.283685 9.561916 9.951291 9.099837 37 H 8.355655 9.206970 10.570081 11.178529 10.498576 38 H 10.082197 10.717007 12.104153 12.893372 12.381397 39 H 8.163152 8.258363 9.564791 10.673621 10.608719 40 H 5.889502 6.166912 7.523697 8.515137 8.324295 41 H 2.149163 1.082816 2.148239 3.407021 3.872280 42 H 3.912383 3.407242 2.148483 1.084013 2.163874 43 H 3.413175 3.872708 3.381847 2.163848 1.083730 44 H 2.919701 4.212264 5.196839 5.261059 4.293053 45 H 3.447704 4.420887 5.656385 6.118504 5.457565 46 H 3.382958 3.672684 4.791646 5.551668 5.369559 47 H 4.017439 4.670720 5.600746 5.983501 5.495070 48 H 2.679464 3.096230 3.873650 4.285967 3.996159 31 32 33 34 35 31 C 0.000000 32 H 5.508805 0.000000 33 H 2.967299 4.165375 0.000000 34 H 4.427059 5.431541 5.284243 0.000000 35 H 2.823000 6.968899 4.371814 3.511030 0.000000 36 H 7.736852 9.432156 7.820235 5.278829 5.194291 37 H 9.116836 9.690434 8.989400 5.747967 6.835448 38 H 11.022069 10.711138 10.822939 7.116232 8.953476 39 H 9.436614 8.662423 9.840139 5.010160 8.064355 40 H 7.107726 7.372403 7.773758 2.728871 5.601328 41 H 3.367216 4.825003 5.095286 3.169494 4.456495 42 H 3.387102 6.522201 5.282214 6.928830 5.995596 43 H 2.136861 6.632520 3.795245 6.551451 4.559806 44 H 3.003362 5.169825 2.501030 3.524515 2.471512 45 H 4.144670 4.750507 3.682565 2.391624 3.313351 46 H 4.376565 7.401646 6.432833 2.571783 3.060555 47 H 4.522161 8.535722 6.691647 3.861733 2.507506 48 H 3.217126 7.472031 5.805410 3.663634 2.477598 36 37 38 39 40 36 H 0.000000 37 H 2.230025 0.000000 38 H 4.672405 2.454632 0.000000 39 H 6.330113 4.962335 4.310417 0.000000 40 H 4.799319 4.302861 4.961006 2.473375 0.000000 41 H 8.222776 8.910765 10.220564 7.440869 5.500837 42 H 11.013777 12.261759 13.969871 11.664287 9.544755 43 H 9.584333 11.116946 13.101596 11.555872 9.233982 44 H 5.394214 6.682028 8.668555 7.991728 5.767081 45 H 4.778686 5.536333 7.244790 6.342558 4.282903 46 H 5.891618 6.842927 8.399541 6.314526 3.996867 47 H 5.536131 6.965658 8.843166 7.513206 5.148344 48 H 6.782880 8.100492 9.890365 8.022752 5.651626 41 42 43 44 45 41 H 0.000000 42 H 4.290896 0.000000 43 H 4.955486 2.523489 0.000000 44 H 4.668883 6.273416 4.748682 0.000000 45 H 4.460864 7.175846 6.130412 1.768202 0.000000 46 H 3.440726 6.513401 6.231824 4.659162 4.361231 47 H 4.786177 6.898876 6.119576 4.776417 4.954532 48 H 3.374821 5.185591 4.749537 4.441407 4.804434 46 47 48 46 H 0.000000 47 H 1.772861 0.000000 48 H 1.772232 1.770048 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2449939 0.0693047 0.0649013 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3129.8305948495 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= -0.016798 -0.001091 0.009304 Rot= 0.999999 0.000527 0.000558 0.000921 Ang= 0.14 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39248067. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2555. Iteration 1 A*A^-1 deviation from orthogonality is 3.66D-15 for 2386 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2377. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3080 1672. Error on total polarization charges = 0.00990 SCF Done: E(RM06L) = -1795.28872751 A.U. after 12 cycles NFock= 12 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 0.000137585 -0.000296040 -0.000528363 2 9 -0.000039339 -0.000983426 -0.000065278 3 9 0.000990405 -0.000417648 -0.000770626 4 8 0.001307557 0.000557435 -0.000073950 5 7 0.000511271 0.001851267 0.000905995 6 7 0.000379475 -0.000775834 0.000281724 7 7 0.000562212 0.000404273 0.000016998 8 7 -0.000735514 0.000528186 0.000116374 9 7 -0.000830309 0.000266951 -0.000268993 10 6 -0.001516768 0.000381047 0.000010435 11 6 0.000304046 -0.001323181 0.000531095 12 6 0.000046548 -0.001395011 -0.001194694 13 6 -0.001641915 0.000502165 -0.000957446 14 6 0.001667670 0.000814329 0.000367537 15 6 -0.000118408 -0.000053173 0.000463882 16 6 -0.000029605 0.000013546 -0.000186759 17 6 -0.000004406 -0.000076354 -0.000708494 18 6 0.000740376 -0.000667419 0.000614874 19 6 0.001841810 -0.000665595 0.000614639 20 6 0.000529350 -0.000157243 -0.000080019 21 6 0.000364328 -0.000085148 -0.001142786 22 6 0.000955657 -0.000302957 -0.000896329 23 6 -0.000964264 0.000179580 0.000358935 24 6 -0.000415989 -0.000011743 0.000805834 25 6 -0.001332493 0.000750451 0.000399556 26 6 0.000204582 -0.000841489 -0.000437644 27 6 0.000021585 -0.000571550 -0.000280504 28 6 -0.002099318 0.001009576 0.001499554 29 6 0.001330503 -0.000585556 -0.000822151 30 6 -0.000171564 -0.000251284 0.000533711 31 6 -0.000948803 0.001107815 0.000577764 32 1 0.000032068 0.000009585 -0.000075614 33 1 0.000212710 0.000788016 -0.000730943 34 1 -0.000293930 -0.000963145 0.000727552 35 1 -0.000077803 0.000863166 -0.000077165 36 1 0.000072458 0.000207121 -0.000029990 37 1 -0.000242748 0.000159573 0.000063350 38 1 0.000259480 -0.000129980 0.000018315 39 1 -0.000160918 -0.000026165 0.000244412 40 1 -0.000073185 0.000008409 -0.000027048 41 1 -0.000035655 0.000102488 -0.000079841 42 1 -0.000127993 0.000041816 0.000124842 43 1 -0.000085579 0.000064772 -0.000066441 44 1 -0.000638062 0.000369155 -0.000119026 45 1 0.000566846 -0.000057856 0.000252861 46 1 -0.000101471 -0.000011521 -0.000054268 47 1 -0.000381725 -0.000353956 -0.000009759 48 1 0.000029245 0.000022552 0.000153894 ------------------------------------------------------------------- Cartesian Forces: Max 0.002099318 RMS 0.000656905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002534795 RMS 0.000492254 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 11 12 DE= 2.43D-04 DEPred=-1.89D-04 R=-1.29D+00 Trust test=-1.29D+00 RLast= 5.64D-01 DXMaxT set to 3.12D-01 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00005 0.00345 0.00437 0.00584 0.00881 Eigenvalues --- 0.00916 0.01208 0.01295 0.01462 0.01547 Eigenvalues --- 0.01668 0.01804 0.01848 0.01965 0.02050 Eigenvalues --- 0.02060 0.02123 0.02133 0.02139 0.02154 Eigenvalues --- 0.02168 0.02175 0.02184 0.02194 0.02209 Eigenvalues --- 0.02214 0.02229 0.02234 0.02245 0.02247 Eigenvalues --- 0.02257 0.02271 0.02428 0.02475 0.02492 Eigenvalues --- 0.02662 0.02871 0.04343 0.04518 0.04928 Eigenvalues --- 0.05386 0.05585 0.05624 0.05886 0.06031 Eigenvalues --- 0.06711 0.07411 0.08342 0.09632 0.12668 Eigenvalues --- 0.14746 0.15948 0.15994 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.16016 0.16023 0.16113 0.16293 0.17566 Eigenvalues --- 0.18352 0.18996 0.20715 0.22042 0.22121 Eigenvalues --- 0.22437 0.22885 0.23449 0.23501 0.23815 Eigenvalues --- 0.24313 0.24579 0.24787 0.24938 0.24984 Eigenvalues --- 0.25001 0.25029 0.25366 0.26009 0.27434 Eigenvalues --- 0.28175 0.29340 0.29551 0.29819 0.30727 Eigenvalues --- 0.31694 0.33235 0.34263 0.34392 0.34473 Eigenvalues --- 0.34526 0.34600 0.34973 0.35259 0.35285 Eigenvalues --- 0.35396 0.35439 0.35484 0.35529 0.35660 Eigenvalues --- 0.35750 0.35926 0.36193 0.36510 0.37301 Eigenvalues --- 0.39137 0.40266 0.41429 0.41992 0.42302 Eigenvalues --- 0.43272 0.43567 0.44535 0.45176 0.46414 Eigenvalues --- 0.46680 0.46736 0.46936 0.47190 0.47524 Eigenvalues --- 0.47870 0.48113 0.49475 0.50703 0.51743 Eigenvalues --- 0.53074 0.53515 0.55158 0.58319 0.62413 Eigenvalues --- 0.64251 1.18924 1.37806 Eigenvalue 1 is 4.68D-05 Eigenvector: D65 D67 D63 D18 D17 1 -0.29109 -0.25629 -0.25581 0.24389 0.24130 D66 D19 D68 D64 D51 1 -0.22980 0.22774 -0.19499 -0.19452 -0.19321 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-6.98623365D-04. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.39263 0.60737 0.00000 0.00000 0.00000 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.10533807 RMS(Int)= 0.00498868 Iteration 2 RMS(Cart)= 0.00877497 RMS(Int)= 0.00002410 Iteration 3 RMS(Cart)= 0.00005934 RMS(Int)= 0.00000343 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29475 -0.00072 -0.00121 -0.00112 -0.00233 3.29242 R2 3.23617 0.00000 0.00002 0.00018 0.00020 3.23637 R3 2.57380 -0.00034 -0.00182 -0.00026 -0.00208 2.57171 R4 2.54362 0.00132 0.00144 0.00039 0.00184 2.54546 R5 2.66147 0.00115 0.00126 0.00052 0.00178 2.66325 R6 1.83819 0.00112 0.00140 0.00062 0.00202 1.84022 R7 2.56676 -0.00005 0.00049 0.00015 0.00065 2.56741 R8 2.55082 0.00013 -0.00053 0.00004 -0.00050 2.55033 R9 2.73034 0.00106 0.00135 0.00022 0.00157 2.73191 R10 2.50727 -0.00005 -0.00031 0.00006 -0.00025 2.50702 R11 2.57042 -0.00074 -0.00081 -0.00062 -0.00143 2.56900 R12 2.49984 -0.00004 0.00034 -0.00004 0.00030 2.50014 R13 2.47142 -0.00007 -0.00044 -0.00014 -0.00057 2.47085 R14 2.60537 0.00005 0.00020 -0.00005 0.00015 2.60552 R15 2.21046 -0.00082 -0.00043 -0.00036 -0.00079 2.20967 R16 2.04350 0.00003 0.00009 0.00014 0.00023 2.04373 R17 2.04323 0.00023 0.00064 0.00035 0.00100 2.04422 R18 2.93614 0.00012 -0.00325 -0.00102 -0.00427 2.93187 R19 2.06128 0.00074 0.00118 0.00082 0.00200 2.06328 R20 2.06413 0.00035 0.00020 0.00047 0.00068 2.06481 R21 2.96532 -0.00142 -0.00532 -0.00231 -0.00762 2.95770 R22 2.87274 -0.00073 -0.00031 -0.00019 -0.00050 2.87223 R23 2.88561 -0.00002 0.00124 0.00024 0.00149 2.88710 R24 2.83632 -0.00054 -0.00069 -0.00066 -0.00136 2.83497 R25 2.06720 0.00059 0.00033 0.00047 0.00080 2.06800 R26 2.06437 -0.00008 0.00018 -0.00001 0.00016 2.06453 R27 2.06263 0.00051 0.00062 0.00042 0.00104 2.06368 R28 2.06580 -0.00014 -0.00014 -0.00008 -0.00022 2.06558 R29 2.59898 0.00008 0.00001 0.00011 0.00012 2.59909 R30 2.04187 -0.00008 -0.00004 0.00000 -0.00004 2.04182 R31 2.76651 0.00001 -0.00033 -0.00019 -0.00051 2.76600 R32 2.68786 0.00104 0.00127 0.00094 0.00220 2.69006 R33 2.65525 -0.00077 -0.00075 -0.00059 -0.00134 2.65391 R34 2.65571 -0.00142 -0.00151 -0.00104 -0.00255 2.65315 R35 2.61330 0.00064 0.00044 0.00024 0.00067 2.61397 R36 2.05026 0.00029 0.00046 0.00036 0.00083 2.05108 R37 2.65681 -0.00118 -0.00119 -0.00082 -0.00200 2.65480 R38 2.04967 -0.00003 0.00006 0.00009 0.00015 2.04982 R39 2.65316 -0.00070 -0.00069 -0.00051 -0.00120 2.65196 R40 2.61575 0.00064 0.00056 0.00029 0.00086 2.61661 R41 2.05047 -0.00021 -0.00018 -0.00007 -0.00025 2.05021 R42 2.04934 0.00001 0.00005 0.00008 0.00013 2.04948 R43 2.63831 -0.00036 -0.00027 -0.00024 -0.00051 2.63780 R44 2.63433 0.00010 0.00142 0.00034 0.00176 2.63609 R45 2.62151 -0.00042 -0.00055 -0.00020 -0.00075 2.62076 R46 2.04623 -0.00012 -0.00027 -0.00022 -0.00050 2.04573 R47 2.62252 -0.00059 -0.00100 -0.00049 -0.00149 2.62103 R48 2.62663 0.00074 0.00079 0.00050 0.00130 2.62792 R49 2.04849 -0.00012 -0.00025 -0.00013 -0.00038 2.04810 R50 2.61751 -0.00011 0.00018 -0.00011 0.00006 2.61758 R51 2.04795 0.00012 0.00022 0.00016 0.00038 2.04833 A1 1.56064 -0.00015 -0.00035 -0.00012 -0.00047 1.56017 A2 1.85485 0.00026 0.00107 0.00101 0.00208 1.85693 A3 1.91538 -0.00004 -0.00025 -0.00046 -0.00071 1.91467 A4 2.12957 -0.00117 -0.00537 -0.00021 -0.00559 2.12398 A5 2.23105 0.00121 0.00749 0.00139 0.00887 2.23992 A6 1.77634 -0.00044 -0.00029 0.00039 0.00010 1.77644 A7 1.78023 -0.00036 -0.00044 0.00035 -0.00009 1.78014 A8 1.95241 0.00040 0.00078 0.00038 0.00116 1.95357 A9 2.02104 0.00071 0.00065 -0.00033 0.00033 2.02136 A10 2.11442 -0.00032 -0.00031 0.00015 -0.00016 2.11426 A11 2.14766 -0.00039 -0.00033 0.00019 -0.00014 2.14752 A12 1.93174 0.00012 0.00034 0.00004 0.00038 1.93212 A13 2.12680 0.00099 0.00519 0.00224 0.00743 2.13423 A14 2.22453 -0.00111 -0.00553 -0.00227 -0.00781 2.21672 A15 1.96438 0.00253 -0.00048 0.00302 0.00254 1.96692 A16 1.86929 -0.00036 0.00800 0.00100 0.00899 1.87828 A17 1.90155 -0.00145 -0.01201 -0.00346 -0.01547 1.88608 A18 1.93320 -0.00086 0.00036 -0.00055 -0.00020 1.93300 A19 1.90542 -0.00043 0.00176 -0.00104 0.00074 1.90615 A20 1.88816 0.00048 0.00225 0.00095 0.00320 1.89137 A21 1.91972 -0.00041 -0.00306 -0.00071 -0.00376 1.91596 A22 1.92082 0.00071 0.00329 0.00132 0.00461 1.92543 A23 1.86373 0.00033 0.00080 0.00184 0.00265 1.86638 A24 1.90596 -0.00049 0.00041 -0.00192 -0.00151 1.90444 A25 1.92729 0.00095 -0.00268 0.00112 -0.00157 1.92573 A26 1.92613 -0.00107 0.00121 -0.00156 -0.00035 1.92578 A27 1.93516 0.00067 0.00161 0.00133 0.00294 1.93810 A28 1.91280 0.00085 0.00627 0.00206 0.00833 1.92113 A29 1.88410 -0.00080 -0.00143 -0.00174 -0.00317 1.88093 A30 1.93427 -0.00121 -0.00538 -0.00262 -0.00801 1.92626 A31 1.90519 0.00029 -0.00013 0.00053 0.00040 1.90559 A32 1.89107 0.00020 -0.00094 0.00043 -0.00050 1.89057 A33 1.92634 0.00009 -0.00075 -0.00049 -0.00124 1.92510 A34 1.93086 0.00017 0.00087 0.00052 0.00139 1.93225 A35 1.93081 -0.00014 0.00061 0.00024 0.00085 1.93166 A36 1.89439 -0.00011 -0.00037 -0.00019 -0.00056 1.89383 A37 1.89128 -0.00001 -0.00023 -0.00029 -0.00052 1.89076 A38 1.88903 -0.00001 -0.00016 0.00019 0.00003 1.88906 A39 1.98704 0.00008 0.00018 0.00019 0.00037 1.98741 A40 2.14627 -0.00056 -0.00208 0.00045 -0.00164 2.14463 A41 2.14959 0.00049 0.00207 -0.00053 0.00153 2.15112 A42 1.93025 0.00046 0.00088 0.00032 0.00120 1.93145 A43 2.10264 -0.00028 -0.00047 -0.00033 -0.00080 2.10183 A44 2.25005 -0.00017 -0.00036 0.00002 -0.00034 2.24971 A45 1.99439 -0.00079 -0.00148 -0.00075 -0.00224 1.99215 A46 2.08587 0.00056 0.00123 0.00044 0.00167 2.08755 A47 2.20292 0.00023 0.00024 0.00031 0.00055 2.20347 A48 2.11512 0.00031 0.00026 0.00041 0.00067 2.11579 A49 2.09543 0.00022 0.00072 0.00018 0.00090 2.09632 A50 2.07263 -0.00052 -0.00097 -0.00058 -0.00156 2.07108 A51 2.11034 0.00025 0.00047 0.00028 0.00074 2.11109 A52 2.09741 -0.00018 -0.00026 -0.00014 -0.00040 2.09701 A53 2.07539 -0.00007 -0.00021 -0.00013 -0.00035 2.07504 A54 2.09041 0.00044 0.00092 0.00067 0.00159 2.09201 A55 2.09957 0.00008 0.00033 0.00032 0.00066 2.10023 A56 2.09319 -0.00051 -0.00125 -0.00100 -0.00225 2.09094 A57 2.09429 0.00064 0.00102 0.00068 0.00170 2.09599 A58 2.09631 0.00025 0.00078 0.00064 0.00142 2.09773 A59 2.09259 -0.00089 -0.00180 -0.00132 -0.00312 2.08947 A60 2.09026 0.00053 0.00118 0.00092 0.00210 2.09236 A61 2.09236 -0.00047 -0.00096 -0.00085 -0.00181 2.09055 A62 2.10056 -0.00007 -0.00022 -0.00006 -0.00029 2.10027 A63 2.11012 0.00019 0.00021 0.00004 0.00024 2.11037 A64 2.08013 -0.00017 0.00017 -0.00013 0.00004 2.08016 A65 2.09293 -0.00002 -0.00038 0.00009 -0.00029 2.09264 A66 2.10746 0.00104 -0.00110 0.00058 -0.00052 2.10695 A67 2.13540 -0.00160 0.00018 -0.00110 -0.00092 2.13448 A68 2.04016 0.00056 0.00085 0.00056 0.00141 2.04157 A69 2.09383 -0.00045 -0.00050 -0.00051 -0.00101 2.09282 A70 2.08885 0.00028 0.00027 0.00017 0.00044 2.08930 A71 2.10050 0.00017 0.00023 0.00034 0.00057 2.10107 A72 2.07062 -0.00027 -0.00053 -0.00016 -0.00069 2.06993 A73 2.07618 -0.00031 -0.00057 -0.00047 -0.00104 2.07514 A74 2.13638 0.00057 0.00111 0.00063 0.00173 2.13812 A75 2.06382 -0.00024 -0.00087 -0.00035 -0.00123 2.06259 A76 2.09847 0.00027 0.00117 0.00039 0.00156 2.10003 A77 2.12088 -0.00002 -0.00029 -0.00003 -0.00032 2.12056 A78 2.07827 -0.00004 0.00112 0.00024 0.00137 2.07964 A79 2.12123 0.00000 -0.00052 -0.00003 -0.00055 2.12068 A80 2.08367 0.00004 -0.00060 -0.00021 -0.00081 2.08286 A81 2.07513 -0.00044 0.00180 0.00004 0.00183 2.07696 A82 2.05376 0.00084 0.00003 0.00060 0.00063 2.05438 A83 2.15387 -0.00039 -0.00169 -0.00054 -0.00224 2.15163 A84 3.14996 -0.00077 -0.00294 -0.00047 -0.00341 3.14655 A85 3.13679 0.00034 0.00185 0.00321 0.00506 3.14185 D1 -0.00128 0.00002 0.00087 0.00040 0.00128 -0.00001 D2 -3.11772 -0.00031 -0.01146 -0.00408 -0.01555 -3.13327 D3 0.00576 -0.00008 -0.00090 -0.00068 -0.00159 0.00418 D4 -3.11405 -0.00005 -0.00333 -0.00090 -0.00423 -3.11829 D5 1.21083 -0.00021 0.01809 0.01012 0.02822 1.23905 D6 -0.88982 0.00021 0.01745 0.01212 0.02957 -0.86025 D7 -2.98070 0.00090 0.01366 0.01216 0.02581 -2.95488 D8 0.00793 0.00016 -0.00067 0.00098 0.00031 0.00824 D9 3.03037 0.00031 0.01727 0.00707 0.02436 3.05472 D10 -0.01022 -0.00017 0.00084 -0.00075 0.00009 -0.01013 D11 -3.13650 -0.00021 0.00095 -0.00116 -0.00022 -3.13672 D12 -3.02385 -0.00011 -0.01754 -0.00714 -0.02467 -3.04852 D13 0.13305 -0.00014 -0.01743 -0.00755 -0.02498 0.10808 D14 -1.25867 -0.00020 -0.09299 -0.01349 -0.10646 -1.36514 D15 2.89582 -0.00046 -0.09864 -0.01537 -0.11401 2.78181 D16 0.85729 -0.00009 -0.09928 -0.01524 -0.11454 0.74275 D17 1.74078 -0.00017 -0.07220 -0.00638 -0.07856 1.66222 D18 -0.38791 -0.00043 -0.07785 -0.00826 -0.08611 -0.47402 D19 -2.42644 -0.00005 -0.07850 -0.00813 -0.08664 -2.51308 D20 -0.00346 -0.00012 0.00031 -0.00094 -0.00064 -0.00409 D21 3.12584 0.00001 0.00169 0.00054 0.00224 3.12808 D22 -0.00235 0.00002 0.00017 0.00052 0.00069 -0.00166 D23 -3.13139 -0.00011 -0.00124 -0.00100 -0.00224 -3.13363 D24 0.00740 0.00009 -0.00060 0.00016 -0.00043 0.00697 D25 3.13261 0.00015 -0.00059 0.00065 0.00006 3.13268 D26 -0.00361 0.00005 -0.00058 -0.00000 -0.00058 -0.00419 D27 3.11277 0.00036 0.01177 0.00451 0.01626 3.12903 D28 0.00829 -0.00013 -0.00015 -0.00055 -0.00070 0.00759 D29 -3.13516 -0.00021 -0.00272 -0.00220 -0.00493 -3.14009 D30 1.30543 -0.00053 -0.09108 -0.02331 -0.11440 1.19103 D31 -2.86814 -0.00022 -0.08867 -0.02334 -0.11201 -2.98014 D32 -0.74717 -0.00127 -0.08860 -0.02581 -0.11441 -0.86158 D33 -2.88568 0.00013 -0.08092 -0.02037 -0.10130 -2.98697 D34 -0.77606 0.00044 -0.07851 -0.02040 -0.09890 -0.87497 D35 1.34491 -0.00061 -0.07844 -0.02287 -0.10131 1.24359 D36 -0.80832 -0.00006 -0.07682 -0.02018 -0.09701 -0.90533 D37 1.30129 0.00025 -0.07441 -0.02021 -0.09462 1.20667 D38 -2.86092 -0.00080 -0.07435 -0.02268 -0.09703 -2.95795 D39 -0.97115 -0.00001 -0.01653 -0.00735 -0.02388 -0.99503 D40 1.16969 -0.00052 -0.01796 -0.00836 -0.02632 1.14336 D41 -3.05725 -0.00027 -0.01642 -0.00770 -0.02413 -3.08137 D42 -3.08009 0.00036 -0.01508 -0.00608 -0.02116 -3.10125 D43 -0.93926 -0.00014 -0.01650 -0.00710 -0.02360 -0.96285 D44 1.11700 0.00010 -0.01497 -0.00643 -0.02140 1.09560 D45 1.08142 0.00018 -0.01278 -0.00522 -0.01801 1.06341 D46 -3.06093 -0.00032 -0.01421 -0.00624 -0.02045 -3.08138 D47 -1.00467 -0.00008 -0.01267 -0.00558 -0.01825 -1.02293 D48 0.04299 -0.00012 -0.02087 -0.00614 -0.02700 0.01599 D49 -3.07836 -0.00033 -0.01723 -0.00826 -0.02549 -3.10386 D50 2.12976 0.00012 -0.02555 -0.00526 -0.03082 2.09894 D51 -0.99160 -0.00010 -0.02192 -0.00739 -0.02931 -1.02091 D52 -2.04445 -0.00058 -0.02600 -0.00796 -0.03396 -2.07842 D53 1.11737 -0.00079 -0.02236 -0.01009 -0.03245 1.08492 D54 1.02434 0.00035 -0.00395 -0.00114 -0.00510 1.01925 D55 3.12131 0.00039 -0.00434 -0.00136 -0.00570 3.11561 D56 -1.06870 0.00039 -0.00357 -0.00063 -0.00420 -1.07291 D57 -1.10400 -0.00035 -0.00932 -0.00287 -0.01218 -1.11618 D58 0.99297 -0.00032 -0.00971 -0.00308 -0.01279 0.98018 D59 3.08614 -0.00031 -0.00894 -0.00235 -0.01129 3.07485 D60 3.09775 -0.00004 -0.00482 -0.00214 -0.00696 3.09079 D61 -1.08847 -0.00001 -0.00521 -0.00235 -0.00757 -1.09603 D62 1.00471 -0.00000 -0.00444 -0.00162 -0.00607 0.99864 D63 2.20803 -0.00011 0.02731 -0.00151 0.02581 2.23383 D64 -0.90608 -0.00045 0.01384 -0.00641 0.00743 -0.89865 D65 -1.93379 0.00051 0.02998 -0.00018 0.02980 -1.90399 D66 1.23529 0.00016 0.01651 -0.00509 0.01142 1.24671 D67 0.15612 0.00027 0.02605 -0.00082 0.02522 0.18134 D68 -2.95798 -0.00008 0.01258 -0.00573 0.00684 -2.95114 D69 -0.00914 0.00014 0.00080 0.00085 0.00165 -0.00749 D70 3.13446 0.00022 0.00357 0.00263 0.00620 3.14066 D71 3.10833 0.00010 0.00349 0.00109 0.00458 3.11291 D72 -0.03125 0.00018 0.00626 0.00287 0.00913 -0.02212 D73 3.01204 0.00007 -0.00109 0.00100 -0.00008 3.01196 D74 -0.12394 -0.00006 -0.00384 -0.00097 -0.00481 -0.12875 D75 -0.13166 -0.00002 -0.00400 -0.00086 -0.00486 -0.13652 D76 3.01554 -0.00015 -0.00676 -0.00284 -0.00959 3.00595 D77 -3.13908 -0.00013 -0.00331 -0.00231 -0.00562 3.13849 D78 -0.00796 -0.00012 -0.00359 -0.00249 -0.00608 -0.01404 D79 -0.00302 -0.00000 -0.00059 -0.00036 -0.00095 -0.00397 D80 3.12809 0.00001 -0.00088 -0.00053 -0.00141 3.12669 D81 3.13596 0.00017 0.00404 0.00279 0.00683 -3.14039 D82 -0.00851 0.00008 0.00261 0.00172 0.00433 -0.00418 D83 -0.00016 0.00005 0.00136 0.00086 0.00222 0.00206 D84 3.13855 -0.00005 -0.00008 -0.00021 -0.00029 3.13827 D85 0.00416 -0.00003 -0.00062 -0.00042 -0.00104 0.00311 D86 3.13971 0.00000 -0.00024 0.00005 -0.00019 3.13953 D87 -3.12709 -0.00004 -0.00034 -0.00025 -0.00059 -3.12768 D88 0.00847 -0.00001 0.00005 0.00022 0.00027 0.00874 D89 3.13818 0.00003 0.00099 0.00083 0.00182 3.14000 D90 -0.00212 0.00003 0.00109 0.00073 0.00182 -0.00031 D91 0.00260 -0.00000 0.00060 0.00036 0.00096 0.00356 D92 -3.13770 -0.00000 0.00071 0.00025 0.00095 -3.13675 D93 -3.14131 0.00001 -0.00023 -0.00034 -0.00057 3.14130 D94 0.00132 0.00003 0.00015 -0.00004 0.00011 0.00144 D95 -0.00101 0.00001 -0.00034 -0.00023 -0.00057 -0.00158 D96 -3.14156 0.00003 0.00005 0.00007 0.00012 -3.14144 D97 0.00214 -0.00005 -0.00090 -0.00057 -0.00146 0.00068 D98 -3.13655 0.00005 0.00055 0.00051 0.00106 -3.13550 D99 -3.14050 -0.00007 -0.00128 -0.00087 -0.00215 3.14053 D100 0.00399 0.00003 0.00016 0.00020 0.00037 0.00436 D101 -3.13104 0.00004 0.00597 -0.00034 0.00563 -3.12541 D102 0.01060 -0.00009 0.00438 -0.00142 0.00296 0.01356 D103 -0.00861 0.00021 0.00251 0.00165 0.00417 -0.00444 D104 3.13303 0.00009 0.00092 0.00057 0.00150 3.13452 D105 0.01930 -0.00039 -0.01085 -0.00233 -0.01317 0.00613 D106 3.12841 0.00008 -0.00484 0.00120 -0.00364 3.12477 D107 -3.10280 -0.00061 -0.00731 -0.00438 -0.01169 -3.11449 D108 0.00632 -0.00014 -0.00131 -0.00085 -0.00216 0.00415 D109 -3.14030 -0.00008 -0.00073 -0.00050 -0.00123 -3.14153 D110 0.00330 -0.00013 -0.00124 -0.00102 -0.00226 0.00103 D111 0.00125 0.00005 0.00087 0.00059 0.00146 0.00271 D112 -3.13834 -0.00000 0.00036 0.00006 0.00043 -3.13791 D113 -3.13476 -0.00010 -0.00189 -0.00104 -0.00293 -3.13769 D114 0.00010 0.00001 0.00006 0.00007 0.00013 0.00023 D115 0.00482 -0.00005 -0.00138 -0.00051 -0.00189 0.00293 D116 3.13968 0.00007 0.00058 0.00060 0.00117 3.14085 D117 -0.00715 0.00013 0.00257 0.00132 0.00389 -0.00326 D118 3.12886 0.00020 0.00352 0.00187 0.00539 3.13424 D119 3.14127 0.00001 0.00058 0.00019 0.00078 -3.14114 D120 -0.00591 0.00008 0.00154 0.00074 0.00228 -0.00363 D121 3.11112 0.00041 0.00470 0.00283 0.00752 3.11864 D122 0.00163 -0.00004 -0.00126 -0.00065 -0.00191 -0.00028 D123 -0.02501 0.00035 0.00377 0.00229 0.00606 -0.01895 D124 -3.13450 -0.00010 -0.00219 -0.00118 -0.00337 -3.13787 Item Value Threshold Converged? Maximum Force 0.002535 0.000002 NO RMS Force 0.000492 0.000001 NO Maximum Displacement 0.841746 0.000006 NO RMS Displacement 0.108533 0.000004 NO Predicted change in Energy=-3.951635D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.874249 8.167016 6.751211 2 9 0 -1.833787 10.907799 2.966542 3 9 0 2.406017 9.355984 -0.046376 4 8 0 1.178635 8.346084 4.480829 5 7 0 1.076406 11.290932 4.962210 6 7 0 2.348946 11.058844 5.377673 7 7 0 2.239010 12.968540 4.144829 8 7 0 -0.470770 7.295969 6.520137 9 7 0 3.555551 3.935950 12.060973 10 6 0 2.995874 12.095531 4.861159 11 6 0 1.036750 12.422623 4.228004 12 6 0 0.012779 10.342822 5.206603 13 6 0 0.044026 9.141907 4.224810 14 6 0 -1.262624 8.299163 4.404063 15 6 0 -1.251881 7.070471 3.496132 16 6 0 -1.416910 7.887188 5.838314 17 6 0 -2.137792 7.439021 8.115285 18 6 0 -0.856594 7.036615 7.818180 19 6 0 2.799822 4.465751 11.343016 20 6 0 0.077804 6.378357 8.732527 21 6 0 -0.218088 6.236149 10.098005 22 6 0 0.667445 5.609841 10.956467 23 6 0 1.884085 5.109420 10.463517 24 6 0 2.192722 5.248351 9.101587 25 6 0 1.297179 5.875233 8.251720 26 6 0 0.162726 9.634190 2.791728 27 6 0 1.247196 9.259720 1.996661 28 6 0 1.348652 9.734232 0.697471 29 6 0 0.404623 10.582443 0.137930 30 6 0 -0.678440 10.967216 0.920743 31 6 0 -0.776691 10.490873 2.217709 32 1 0 4.057843 12.226716 5.018146 33 1 0 0.118763 12.800798 3.798492 34 1 0 1.014079 7.897755 5.329480 35 1 0 -2.110688 8.936812 4.136169 36 1 0 -2.684993 7.332462 9.040848 37 1 0 -1.147632 6.628473 10.498121 38 1 0 0.429488 5.507211 12.009773 39 1 0 3.131947 4.862139 8.719798 40 1 0 1.532918 5.977703 7.198085 41 1 0 2.006144 8.601503 2.399988 42 1 0 0.519443 10.932620 -0.881302 43 1 0 -1.444086 11.633473 0.540225 44 1 0 -0.933984 10.881146 5.129364 45 1 0 0.116451 9.973627 6.229750 46 1 0 -0.382146 6.446098 3.713576 47 1 0 -2.153628 6.472664 3.644628 48 1 0 -1.207701 7.367576 2.445157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.787292 0.000000 3 F 8.689191 5.427867 0.000000 4 O 4.648932 4.234399 4.798119 0.000000 5 N 5.344816 3.549466 5.531530 2.985684 0.000000 6 N 6.126259 4.830281 5.685358 3.087560 1.358613 7 N 7.482866 4.714095 5.535761 4.754408 2.198665 8 N 2.566872 5.247015 7.459133 2.825254 4.558578 9 N 9.350820 12.663345 13.314883 9.086121 10.518287 10 C 7.311899 5.322208 5.651278 4.183941 2.083734 11 C 6.306558 3.482235 5.435944 4.086835 1.349576 12 C 3.931269 2.957512 5.856212 2.423413 1.445664 13 C 3.981136 2.868413 4.885474 1.409332 2.495572 14 C 2.850246 3.032767 5.863633 2.442916 3.838395 15 C 3.798687 3.917163 5.581501 2.916200 5.038115 16 C 1.742275 4.188669 7.169498 2.964828 4.309253 17 C 1.712614 6.215658 9.535915 5.003072 5.925384 18 C 2.546992 6.283261 8.824701 4.122473 5.476520 19 C 8.184077 11.538441 12.401117 8.048282 9.500944 20 C 3.979892 7.577374 9.558031 4.812558 6.272630 21 C 4.688760 8.677128 10.932875 6.160790 7.321403 22 C 6.063574 9.907745 11.752394 7.048562 8.268807 23 C 6.765490 10.180785 11.347403 6.838582 8.314314 24 C 6.302149 9.267195 10.030123 5.654709 7.409007 25 C 4.990452 7.941207 9.066617 4.509853 6.340301 26 C 5.201281 2.374595 3.628304 2.354645 2.879341 27 C 6.386397 3.626195 2.350772 2.647739 3.598539 28 C 7.545649 4.080913 1.346997 4.033566 4.548124 29 C 7.766645 3.621792 2.354516 4.945823 4.922086 30 C 6.830597 2.350245 3.611823 4.795130 4.417888 31 C 5.509329 1.360893 4.067393 3.680371 3.406810 32 H 8.218186 6.376514 6.051365 4.861877 3.125346 33 H 6.256884 2.843948 5.646352 4.629621 2.133311 34 H 4.148845 4.770134 5.741407 0.973800 3.413565 35 H 2.830910 2.308569 6.170090 3.359672 4.047443 36 H 2.444328 7.099632 10.610874 6.062081 6.815636 37 H 4.403142 8.689541 11.456620 6.676040 7.571736 38 H 6.755866 10.773522 12.808999 8.081177 9.139917 39 H 7.132457 9.711255 9.877623 5.824274 7.724902 40 H 4.941246 7.317548 8.040976 3.621910 5.782556 41 H 6.552873 4.514980 2.591107 2.253865 3.829154 42 H 8.798918 4.510456 2.596545 5.989754 5.880921 43 H 7.255207 2.562320 4.511580 5.763155 5.101389 44 H 3.709652 2.342681 6.345865 3.363078 2.058527 45 H 3.532712 3.914668 6.709199 2.614547 2.064816 46 H 4.289447 4.751010 5.511672 2.575784 5.211419 47 H 3.611230 4.498057 6.536621 3.913172 5.948517 48 H 4.685999 3.632768 4.818761 3.285732 5.190899 6 7 8 9 10 6 N 0.000000 7 N 2.275726 0.000000 8 N 4.838932 6.720348 0.000000 9 N 9.841648 12.082479 7.629014 0.000000 10 C 1.326658 1.359454 6.148629 10.896299 0.000000 11 C 2.214382 1.323017 5.814557 11.820464 2.084716 12 C 2.449414 3.602481 3.352985 10.029040 3.477093 13 C 3.211915 4.412197 2.990156 10.041825 4.224008 14 C 4.648354 5.842237 2.472085 10.043939 5.723299 15 C 5.693265 6.884356 3.131388 10.309856 6.719966 16 C 4.945024 6.484889 1.307519 8.891521 6.175569 17 C 6.381886 8.092992 2.311693 7.762352 7.656824 18 C 5.692969 7.633087 1.378782 6.861664 7.012711 19 C 8.902667 11.154632 6.478199 1.169307 10.013313 20 C 6.190322 8.315546 2.457155 5.398021 7.495912 21 C 7.220082 9.316798 3.740081 4.835753 8.490375 22 C 7.977596 10.149812 4.880531 3.516106 9.199921 23 C 7.840762 10.090469 5.086902 2.592817 9.023759 24 C 6.903171 9.174580 4.236840 3.512501 8.093834 25 C 6.019650 8.250370 2.853509 4.834405 7.285162 26 C 3.673732 4.154484 4.446306 11.397373 4.285729 27 C 3.985216 4.399281 5.222027 11.617289 4.393751 28 C 4.965831 4.810173 6.569541 12.946801 5.062151 29 C 5.609122 5.011355 7.231860 14.009396 5.595793 30 C 5.388662 4.786601 6.698836 13.837273 5.504594 31 C 4.480800 4.352824 5.367671 12.594649 4.878012 32 H 2.100836 2.149684 6.861238 10.889927 1.081496 33 H 3.240668 2.154887 6.169121 12.596255 3.147131 34 H 3.431717 5.349460 1.996144 8.213889 4.665636 35 H 5.092415 5.930834 3.326409 10.950680 6.048148 36 H 7.255709 8.943276 3.355308 7.720223 8.510515 37 H 7.620580 9.593233 4.089993 5.640223 8.878779 38 H 8.859442 10.991049 5.843476 3.499107 10.054600 39 H 7.083929 9.351012 4.872536 3.492952 8.199365 40 H 5.458736 7.661120 2.492430 5.648670 6.710387 41 H 3.875906 4.708472 4.981481 10.839865 4.386930 42 H 6.522099 5.688926 8.305845 15.022444 6.360891 43 H 6.173993 5.323606 7.451217 14.730101 6.212665 44 H 3.297099 3.923572 3.873282 10.790684 4.121947 45 H 2.624455 4.221571 2.756630 9.071059 3.829699 46 H 5.612977 7.042634 2.933755 9.564797 6.681621 47 H 6.656551 7.857601 3.431967 10.481627 7.721007 48 H 5.905493 6.792607 4.141698 11.266257 6.772050 11 12 13 14 15 11 C 0.000000 12 C 2.516296 0.000000 13 C 3.427625 1.551480 0.000000 14 C 4.724515 2.539146 1.565146 0.000000 15 C 5.866771 3.902993 2.549744 1.527788 0.000000 16 C 5.402196 2.910877 2.512379 1.500201 2.485976 17 C 7.072833 4.638691 4.774511 3.908828 4.717759 18 C 6.744124 4.301994 4.260948 3.662661 4.340219 19 C 10.818670 8.942211 8.951519 8.907726 9.207304 20 C 7.598911 5.305973 5.287519 4.921569 5.446734 21 C 8.619976 6.390922 6.557938 6.145573 6.734207 22 C 9.582411 7.476004 7.627539 7.341091 7.840526 23 C 9.647929 7.650191 7.652988 7.536127 7.888247 24 C 8.749757 6.773233 6.599971 6.581307 6.826898 25 C 7.689371 5.557137 5.334562 5.218476 5.526474 26 C 3.256097 2.521164 1.519920 2.532497 3.011636 27 C 3.876485 3.605638 2.534985 3.607970 3.645080 28 C 4.448527 4.742068 3.807232 4.755734 4.657349 29 C 4.529299 5.089441 4.348306 5.117907 5.133758 30 C 3.999758 4.385915 3.843250 4.426432 4.705963 31 C 3.325885 3.094942 2.553770 3.133667 3.682299 32 H 3.128851 4.466220 5.124076 6.641546 7.556226 33 H 1.081757 2.834723 3.684402 4.747596 5.899723 34 H 4.657058 2.645005 1.925931 2.490161 3.029874 35 H 4.697412 2.762572 2.166267 1.094338 2.151842 36 H 7.932501 5.571505 5.823732 4.945445 5.732916 37 H 8.812381 6.568341 6.862349 6.319966 7.016700 38 H 10.428212 8.357027 8.600305 8.276779 8.817758 39 H 9.040298 7.218701 6.932286 7.053436 7.168080 40 H 7.113688 5.033000 4.590136 4.583753 4.759591 41 H 4.345379 3.857821 2.733480 3.846110 3.763019 42 H 5.347217 6.137358 5.431856 6.168139 6.100469 43 H 4.514092 5.056018 4.690261 5.106838 5.440158 44 H 2.659397 1.091841 2.190816 2.701981 4.158095 45 H 3.294164 1.092649 2.171816 2.835279 4.215840 46 H 6.164151 4.191605 2.776755 2.164685 1.092503 47 H 6.776493 4.702256 3.505874 2.169500 1.092050 48 H 5.811162 4.238779 2.807532 2.169835 1.093057 16 17 18 19 20 16 C 0.000000 17 C 2.430047 0.000000 18 C 2.226500 1.375381 0.000000 19 C 7.732322 6.605952 5.692379 0.000000 20 C 3.589876 2.532758 1.463705 4.228722 0.000000 21 C 4.723143 3.010538 2.499207 3.713777 1.404389 22 C 5.977152 4.391761 3.769246 2.450590 2.425738 23 C 6.324956 5.207372 4.268864 1.423518 2.805205 24 C 5.535509 4.952290 3.760764 2.450517 2.426107 25 C 4.151960 3.776648 2.485055 3.714928 1.403988 26 C 3.850838 6.200921 5.749055 10.334000 6.775009 27 C 4.872330 7.225695 6.577098 10.618245 7.419004 28 C 6.122758 8.511596 7.927468 11.966220 8.799947 29 C 6.563289 8.943332 8.552766 12.988643 9.573309 30 C 5.849309 8.144895 7.940782 12.766798 9.091397 31 C 4.505312 6.778482 6.580545 11.504989 7.751503 32 H 7.033996 8.420225 7.676525 10.090548 7.990033 33 H 5.537394 7.243991 7.094718 11.557721 8.099020 34 H 2.483693 4.231482 3.230264 7.150534 3.842643 35 H 2.116680 4.251762 4.329054 9.800108 5.697516 36 H 3.488837 1.080485 2.219343 6.603120 2.939120 37 H 4.834323 2.704683 2.726420 4.579695 2.163695 38 H 6.867342 5.048747 4.643547 2.673516 3.409240 39 H 6.176243 5.897110 4.631384 2.673705 3.409819 40 H 3.767838 4.055961 2.686183 4.590369 2.152299 41 H 4.904042 7.154592 6.324630 9.884943 6.982973 42 H 7.627408 10.010231 9.630853 14.016222 10.647162 43 H 6.488847 8.686553 8.628145 13.641381 9.851203 44 H 3.114420 4.713078 4.692136 9.680292 5.855049 45 H 2.618710 3.880861 3.477926 7.980142 4.380793 46 H 2.768029 4.841821 4.173917 8.500296 5.040437 47 H 2.712174 4.573934 4.406685 9.371741 5.556518 48 H 3.439081 5.746350 5.394645 10.180998 6.493235 21 22 23 24 25 21 C 0.000000 22 C 1.383252 0.000000 23 C 2.412933 1.404861 0.000000 24 C 2.789373 2.428523 1.403357 0.000000 25 C 2.415588 2.789741 2.413084 1.384649 0.000000 26 C 8.066808 9.116638 9.071547 7.948006 6.725196 27 C 8.770452 9.692051 9.450834 8.213713 7.112173 28 C 10.151911 11.077980 10.819021 9.563721 8.482995 29 C 10.884904 11.909517 11.779666 10.582863 9.422742 30 C 10.335234 11.455507 11.486724 10.386299 9.141914 31 C 8.972947 10.113155 10.199662 9.148182 7.874920 32 H 8.942899 9.515329 9.221344 8.297634 7.643206 33 H 9.104501 10.161079 10.329386 9.458519 8.317653 34 H 5.197884 6.084216 5.906780 4.757871 3.565140 35 H 6.813149 8.081041 8.404907 7.535214 6.158293 36 H 2.899155 4.227985 5.276587 5.304650 4.313227 37 H 1.085386 2.131243 3.391169 3.874663 3.404525 38 H 2.146057 1.084716 2.159861 3.410799 3.874441 39 H 3.874286 3.411087 2.158440 1.084927 2.147518 40 H 3.397404 3.874248 3.397098 2.142572 1.084536 41 H 8.354733 9.162722 8.788062 7.495990 6.494455 42 H 11.964363 12.980241 12.824852 11.608999 10.468721 43 H 11.044697 12.216415 12.333357 11.282423 10.006948 44 H 6.839291 8.019124 8.349102 7.568568 6.307643 45 H 5.389254 6.456630 6.686540 5.906486 4.720097 46 H 6.389986 7.366168 7.244598 6.090583 4.872449 47 H 6.741538 7.884536 8.041069 7.082945 5.787079 48 H 7.799074 8.890906 8.885522 7.769302 6.497514 26 27 28 29 30 26 C 0.000000 27 C 1.395864 0.000000 28 C 2.408805 1.386849 0.000000 29 C 2.828487 2.431955 1.386988 0.000000 30 C 2.446447 2.789484 2.383107 1.390637 0.000000 31 C 1.394958 2.379227 2.720424 2.393610 1.385163 32 H 5.181705 5.082536 5.676304 6.313965 6.388069 33 H 3.323088 4.130278 4.531312 4.289817 3.504140 34 H 3.190642 3.607905 4.994006 5.876323 5.632333 35 H 2.731715 3.994640 4.942424 5.002080 4.063600 36 H 7.242855 8.294396 9.573438 9.968453 9.119967 37 H 8.374955 9.215937 10.579693 11.197184 10.524781 38 H 10.103241 10.724383 12.111183 12.911206 12.409905 39 H 8.168890 8.251762 9.553804 10.668113 10.612082 40 H 5.887556 6.156955 7.510223 8.504262 8.318075 41 H 2.148975 1.082554 2.148008 3.406743 3.871919 42 H 3.912073 3.407476 2.148545 1.083809 2.164137 43 H 3.412952 3.872843 3.381009 2.164309 1.083931 44 H 2.867440 4.147337 5.115419 5.176438 4.217251 45 H 3.455047 4.439289 5.672895 6.128945 5.459361 46 H 3.363127 3.676823 4.785852 5.523912 5.322426 47 H 4.011008 4.695645 5.620456 5.977614 5.458639 48 H 2.671276 3.131753 3.897487 4.272968 3.944789 31 32 33 34 35 31 C 0.000000 32 H 5.850497 0.000000 33 H 2.938786 4.163350 0.000000 34 H 4.428797 5.301069 5.213957 0.000000 35 H 2.806269 7.046426 4.473798 3.502541 0.000000 36 H 7.757087 9.252118 8.077502 5.270383 5.192267 37 H 9.144450 9.405712 9.197085 5.744469 6.835959 38 H 11.053338 10.353721 10.987179 7.119183 8.955908 39 H 9.446548 8.294366 9.814318 5.019421 8.068323 40 H 7.106838 7.083611 7.753173 2.729007 5.604241 41 H 3.368548 4.919999 4.811663 3.171967 4.480519 42 H 3.388063 6.999889 5.054811 6.930288 6.006318 43 H 2.136563 7.118634 3.797559 6.552490 4.543914 44 H 2.941903 5.171195 2.562140 3.568699 2.480223 45 H 4.142670 4.698826 3.728796 2.434228 3.227725 46 H 4.330530 7.404792 6.374977 2.582227 3.061061 47 H 4.480855 8.577764 6.725528 3.860567 2.513062 48 H 3.161090 7.612980 5.754209 3.679228 2.477379 36 37 38 39 40 36 H 0.000000 37 H 2.232202 0.000000 38 H 4.673976 2.455530 0.000000 39 H 6.327903 4.959553 4.306197 0.000000 40 H 4.798116 4.301056 4.958957 2.473254 0.000000 41 H 8.229109 8.911728 10.218045 7.429016 5.489081 42 H 11.030803 12.279906 13.986528 11.655773 9.531781 43 H 9.607244 11.148884 13.137424 11.562719 9.229160 44 H 5.564072 6.852330 8.836190 8.102559 5.865916 45 H 4.767191 5.568389 7.311329 6.435905 4.348731 46 H 5.870994 6.830028 8.388512 6.318230 4.003582 47 H 5.490063 6.928684 8.807964 7.502563 5.144188 48 H 6.759199 8.087034 9.880447 8.029999 5.659777 41 42 43 44 45 41 H 0.000000 42 H 4.290834 0.000000 43 H 4.955365 2.523367 0.000000 44 H 4.614175 6.184110 4.678290 0.000000 45 H 4.485614 7.186733 6.128708 1.771398 0.000000 46 H 3.474941 6.484956 6.173065 4.688137 4.361558 47 H 4.835782 6.893516 6.064216 4.809022 4.908447 48 H 3.442878 5.172803 4.677875 4.430019 4.782052 46 47 48 46 H 0.000000 47 H 1.773022 0.000000 48 H 1.771878 1.770418 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2409897 0.0698202 0.0648039 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7191115042 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= -0.002345 0.005193 -0.012060 Rot= 1.000000 -0.000556 -0.000545 -0.000297 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 722. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2399 620. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 722. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2437 1399. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28900925 A.U. after 12 cycles NFock= 12 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 -0.000000956 -0.000063333 -0.000055985 2 9 0.000378734 0.000206488 -0.000246218 3 9 0.000539350 -0.000223780 -0.000363220 4 8 0.000545057 0.000186733 -0.000518342 5 7 0.000386025 0.000789931 0.000144125 6 7 0.000155297 -0.000452876 0.000291791 7 7 0.000212366 0.000393161 -0.000228122 8 7 -0.000172843 0.000164254 0.000123835 9 7 -0.000130648 0.000029752 0.000162892 10 6 -0.000752059 -0.000048940 -0.000197427 11 6 -0.000017846 -0.000563837 0.000121170 12 6 -0.000087607 -0.000623982 -0.000250880 13 6 -0.000533548 0.000210597 -0.000267970 14 6 0.000118170 0.000198804 0.000112120 15 6 0.000013679 0.000010128 0.000125650 16 6 0.000108070 -0.000068504 -0.000094595 17 6 -0.000055928 -0.000074622 -0.000275297 18 6 0.000166230 -0.000111833 0.000236313 19 6 0.000384870 -0.000114707 -0.000292820 20 6 0.000085137 -0.000020535 -0.000050128 21 6 -0.000017888 0.000047217 -0.000190367 22 6 0.000232354 -0.000097939 -0.000072183 23 6 -0.000341629 0.000093066 0.000238851 24 6 0.000127370 -0.000096115 0.000124946 25 6 -0.000311708 0.000163836 0.000089308 26 6 0.000103974 -0.000257334 0.000142176 27 6 0.000150448 0.000023551 0.000070251 28 6 -0.000879522 0.000373208 0.000602762 29 6 0.000370970 -0.000143605 -0.000203062 30 6 -0.000061575 -0.000028775 0.000129926 31 6 -0.000473172 0.000202706 0.000232945 32 1 -0.000047528 0.000012881 -0.000019977 33 1 -0.000058969 0.000128470 -0.000119867 34 1 -0.000140980 -0.000273689 0.000290847 35 1 0.000051602 0.000007374 0.000126940 36 1 0.000018611 0.000065849 -0.000014360 37 1 -0.000011994 -0.000002364 0.000006198 38 1 0.000027689 -0.000000966 -0.000031603 39 1 -0.000065823 0.000005230 0.000031891 40 1 0.000018182 -0.000016220 0.000005724 41 1 0.000046815 -0.000031163 0.000012856 42 1 -0.000063235 0.000025214 0.000035106 43 1 0.000016808 0.000007794 -0.000037427 44 1 0.000009360 0.000014459 0.000037062 45 1 0.000101329 0.000039085 0.000011631 46 1 -0.000026748 -0.000049767 -0.000012541 47 1 -0.000087922 -0.000051354 -0.000003860 48 1 -0.000028370 0.000016454 0.000038936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879522 RMS 0.000233387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000688562 RMS 0.000162704 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 7 8 9 10 11 12 13 DE= -2.82D-04 DEPred=-3.95D-04 R= 7.13D-01 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 5.2423D-01 1.2549D+00 Trust test= 7.13D-01 RLast= 4.18D-01 DXMaxT set to 5.24D-01 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00012 0.00286 0.00391 0.00597 0.00906 Eigenvalues --- 0.00976 0.01179 0.01289 0.01427 0.01551 Eigenvalues --- 0.01676 0.01801 0.01831 0.01964 0.02043 Eigenvalues --- 0.02050 0.02090 0.02128 0.02135 0.02147 Eigenvalues --- 0.02174 0.02176 0.02187 0.02200 0.02209 Eigenvalues --- 0.02212 0.02224 0.02231 0.02241 0.02247 Eigenvalues --- 0.02257 0.02264 0.02432 0.02467 0.02495 Eigenvalues --- 0.02662 0.02883 0.04494 0.04655 0.04928 Eigenvalues --- 0.05325 0.05585 0.05626 0.05882 0.06077 Eigenvalues --- 0.06628 0.07433 0.08443 0.09646 0.12685 Eigenvalues --- 0.14930 0.15840 0.15970 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16018 0.16122 0.16291 0.17555 Eigenvalues --- 0.18328 0.18820 0.20608 0.22042 0.22278 Eigenvalues --- 0.22410 0.22876 0.23364 0.23486 0.23787 Eigenvalues --- 0.24233 0.24438 0.24643 0.24935 0.24989 Eigenvalues --- 0.25001 0.25070 0.25326 0.25784 0.27830 Eigenvalues --- 0.28348 0.29353 0.29550 0.29842 0.30627 Eigenvalues --- 0.31683 0.32960 0.34273 0.34411 0.34478 Eigenvalues --- 0.34527 0.34608 0.34961 0.35226 0.35289 Eigenvalues --- 0.35395 0.35435 0.35481 0.35528 0.35661 Eigenvalues --- 0.35746 0.35924 0.36040 0.36499 0.36758 Eigenvalues --- 0.39339 0.40010 0.41435 0.41922 0.42287 Eigenvalues --- 0.43196 0.43667 0.44492 0.45177 0.46285 Eigenvalues --- 0.46681 0.46816 0.46956 0.47190 0.47509 Eigenvalues --- 0.47851 0.48072 0.49324 0.50680 0.51731 Eigenvalues --- 0.53046 0.53491 0.55068 0.58293 0.62090 Eigenvalues --- 0.64119 0.98150 1.23131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-3.38984978D-04. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59251 0.14286 -0.77134 0.42122 -0.11145 RFO-DIIS coefs: 0.28341 -0.09876 0.20893 0.33263 0.00000 Iteration 1 RMS(Cart)= 0.09812012 RMS(Int)= 0.00405533 Iteration 2 RMS(Cart)= 0.00648637 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00003257 RMS(Int)= 0.00001308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001308 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29242 -0.00011 0.00033 0.00016 0.00048 3.29291 R2 3.23637 -0.00012 -0.00063 -0.00002 -0.00065 3.23572 R3 2.57171 -0.00037 -0.00233 0.00008 -0.00225 2.56946 R4 2.54546 0.00069 0.00196 -0.00004 0.00192 2.54738 R5 2.66325 0.00033 0.00157 -0.00021 0.00136 2.66461 R6 1.84022 0.00040 0.00119 -0.00005 0.00115 1.84136 R7 2.56741 -0.00019 0.00072 0.00002 0.00073 2.56814 R8 2.55033 -0.00015 -0.00091 0.00014 -0.00078 2.54955 R9 2.73191 0.00008 0.00234 -0.00015 0.00219 2.73410 R10 2.50702 0.00008 -0.00056 0.00002 -0.00053 2.50649 R11 2.56900 -0.00002 -0.00025 -0.00011 -0.00035 2.56865 R12 2.50014 -0.00010 0.00099 -0.00011 0.00088 2.50102 R13 2.47085 0.00006 -0.00044 -0.00007 -0.00052 2.47033 R14 2.60552 0.00011 0.00052 -0.00000 0.00052 2.60604 R15 2.20967 0.00000 0.00001 -0.00003 -0.00003 2.20964 R16 2.04373 -0.00005 -0.00001 -0.00001 -0.00002 2.04371 R17 2.04422 0.00014 0.00031 0.00008 0.00040 2.04462 R18 2.93187 -0.00037 -0.00196 0.00011 -0.00185 2.93002 R19 2.06328 -0.00000 0.00045 -0.00013 0.00033 2.06361 R20 2.06481 0.00001 -0.00049 0.00012 -0.00037 2.06444 R21 2.95770 -0.00004 -0.00380 0.00018 -0.00362 2.95408 R22 2.87223 -0.00029 -0.00019 -0.00021 -0.00040 2.87183 R23 2.88710 -0.00003 0.00108 -0.00012 0.00096 2.88806 R24 2.83497 -0.00003 0.00001 -0.00008 -0.00007 2.83490 R25 2.06800 -0.00007 -0.00036 0.00005 -0.00031 2.06769 R26 2.06453 0.00001 0.00021 -0.00001 0.00020 2.06473 R27 2.06368 0.00010 0.00031 0.00003 0.00034 2.06401 R28 2.06558 -0.00003 -0.00005 0.00001 -0.00004 2.06554 R29 2.59909 -0.00000 -0.00015 0.00001 -0.00014 2.59895 R30 2.04182 -0.00003 -0.00005 0.00001 -0.00004 2.04178 R31 2.76600 0.00000 -0.00025 -0.00003 -0.00028 2.76572 R32 2.69006 0.00012 0.00029 0.00007 0.00036 2.69042 R33 2.65391 -0.00010 -0.00010 -0.00004 -0.00014 2.65377 R34 2.65315 -0.00023 -0.00059 -0.00007 -0.00066 2.65249 R35 2.61397 0.00016 0.00031 0.00001 0.00031 2.61428 R36 2.05108 0.00001 0.00005 0.00004 0.00009 2.05117 R37 2.65480 -0.00021 -0.00046 -0.00004 -0.00050 2.65430 R38 2.04982 -0.00004 -0.00009 0.00001 -0.00008 2.04974 R39 2.65196 -0.00010 -0.00016 -0.00003 -0.00019 2.65177 R40 2.61661 0.00016 0.00035 0.00000 0.00036 2.61696 R41 2.05021 -0.00007 -0.00021 0.00000 -0.00021 2.05001 R42 2.04948 -0.00000 -0.00004 0.00001 -0.00003 2.04945 R43 2.63780 -0.00008 0.00005 -0.00011 -0.00006 2.63774 R44 2.63609 0.00030 0.00137 0.00017 0.00154 2.63763 R45 2.62076 -0.00019 -0.00056 -0.00000 -0.00056 2.62020 R46 2.04573 0.00006 -0.00003 0.00007 0.00004 2.04577 R47 2.62103 -0.00023 -0.00070 -0.00003 -0.00072 2.62030 R48 2.62792 0.00013 0.00040 0.00007 0.00048 2.62840 R49 2.04810 -0.00003 -0.00016 -0.00001 -0.00016 2.04794 R50 2.61758 0.00003 0.00042 -0.00005 0.00038 2.61795 R51 2.04833 0.00000 0.00002 0.00001 0.00003 2.04836 A1 1.56017 0.00000 -0.00021 -0.00004 -0.00026 1.55991 A2 1.85693 -0.00004 -0.00060 0.00011 -0.00049 1.85644 A3 1.91467 0.00034 -0.00004 0.00006 0.00004 1.91470 A4 2.12398 0.00017 -0.00787 -0.00022 -0.00802 2.11595 A5 2.23992 -0.00052 0.00868 0.00018 0.00891 2.24883 A6 1.77644 -0.00055 -0.00035 -0.00013 -0.00050 1.77594 A7 1.78014 -0.00041 -0.00076 0.00003 -0.00073 1.77941 A8 1.95357 0.00006 0.00045 -0.00001 0.00043 1.95400 A9 2.02136 0.00053 0.00080 0.00012 0.00092 2.02229 A10 2.11426 -0.00024 -0.00024 -0.00008 -0.00032 2.11394 A11 2.14752 -0.00029 -0.00055 -0.00005 -0.00060 2.14692 A12 1.93212 0.00009 0.00035 -0.00007 0.00027 1.93239 A13 2.13423 0.00008 0.00416 0.00029 0.00446 2.13869 A14 2.21672 -0.00016 -0.00453 -0.00021 -0.00473 2.21199 A15 1.96692 -0.00005 -0.00312 0.00063 -0.00246 1.96446 A16 1.87828 -0.00015 0.00962 -0.00065 0.00896 1.88724 A17 1.88608 0.00012 -0.01193 0.00031 -0.01162 1.87447 A18 1.93300 -0.00002 0.00066 -0.00082 -0.00014 1.93285 A19 1.90615 0.00011 0.00362 0.00066 0.00435 1.91050 A20 1.89137 -0.00000 0.00091 -0.00016 0.00072 1.89209 A21 1.91596 0.00027 -0.00191 0.00089 -0.00101 1.91495 A22 1.92543 0.00007 0.00243 0.00001 0.00243 1.92787 A23 1.86638 -0.00033 -0.00027 -0.00055 -0.00080 1.86559 A24 1.90444 -0.00026 0.00179 -0.00041 0.00137 1.90582 A25 1.92573 -0.00016 -0.00519 0.00028 -0.00490 1.92082 A26 1.92578 0.00042 0.00302 -0.00020 0.00281 1.92860 A27 1.93810 0.00003 0.00099 0.00012 0.00110 1.93920 A28 1.92113 0.00034 0.00626 0.00016 0.00641 1.92755 A29 1.88093 -0.00012 -0.00020 -0.00022 -0.00043 1.88051 A30 1.92626 -0.00024 -0.00329 -0.00010 -0.00337 1.92288 A31 1.90559 0.00009 -0.00133 0.00015 -0.00117 1.90442 A32 1.89057 -0.00010 -0.00253 -0.00012 -0.00264 1.88792 A33 1.92510 0.00008 0.00014 -0.00005 0.00010 1.92520 A34 1.93225 0.00000 0.00023 0.00002 0.00026 1.93250 A35 1.93166 -0.00005 0.00018 -0.00001 0.00018 1.93184 A36 1.89383 -0.00004 -0.00020 0.00003 -0.00017 1.89366 A37 1.89076 0.00000 0.00032 -0.00000 0.00032 1.89108 A38 1.88906 -0.00000 -0.00070 0.00001 -0.00069 1.88837 A39 1.98741 -0.00002 -0.00015 0.00001 -0.00012 1.98729 A40 2.14463 -0.00050 -0.00469 -0.00030 -0.00495 2.13968 A41 2.15112 0.00052 0.00478 0.00028 0.00509 2.15621 A42 1.93145 0.00014 0.00076 0.00001 0.00078 1.93223 A43 2.10183 -0.00009 -0.00020 0.00004 -0.00016 2.10167 A44 2.24971 -0.00005 -0.00051 -0.00005 -0.00056 2.24915 A45 1.99215 -0.00018 -0.00086 0.00003 -0.00084 1.99132 A46 2.08755 0.00020 0.00114 -0.00001 0.00113 2.08868 A47 2.20347 -0.00002 -0.00030 -0.00002 -0.00032 2.20315 A48 2.11579 0.00001 -0.00022 0.00007 -0.00015 2.11563 A49 2.09632 0.00009 0.00067 -0.00005 0.00062 2.09694 A50 2.07108 -0.00010 -0.00045 -0.00002 -0.00047 2.07061 A51 2.11109 0.00004 0.00020 0.00000 0.00021 2.11129 A52 2.09701 -0.00002 -0.00002 -0.00001 -0.00004 2.09698 A53 2.07504 -0.00002 -0.00018 0.00001 -0.00017 2.07487 A54 2.09201 0.00006 0.00021 0.00005 0.00025 2.09226 A55 2.10023 -0.00001 -0.00009 0.00003 -0.00006 2.10017 A56 2.09094 -0.00005 -0.00011 -0.00008 -0.00020 2.09075 A57 2.09599 0.00017 0.00040 0.00002 0.00042 2.09641 A58 2.09773 -0.00007 -0.00002 0.00007 0.00006 2.09778 A59 2.08947 -0.00010 -0.00039 -0.00009 -0.00048 2.08899 A60 2.09236 0.00004 0.00012 0.00007 0.00019 2.09255 A61 2.09055 -0.00003 0.00013 -0.00007 0.00006 2.09061 A62 2.10027 -0.00001 -0.00025 0.00000 -0.00025 2.10002 A63 2.11037 0.00006 0.00031 -0.00001 0.00030 2.11066 A64 2.08016 -0.00001 0.00051 -0.00007 0.00045 2.08061 A65 2.09264 -0.00006 -0.00083 0.00008 -0.00075 2.09189 A66 2.10695 -0.00059 -0.00131 -0.00018 -0.00148 2.10546 A67 2.13448 0.00056 0.00078 0.00009 0.00089 2.13537 A68 2.04157 0.00003 0.00035 0.00012 0.00047 2.04204 A69 2.09282 -0.00001 -0.00013 -0.00005 -0.00017 2.09264 A70 2.08930 0.00002 0.00044 -0.00012 0.00032 2.08961 A71 2.10107 -0.00001 -0.00032 0.00017 -0.00015 2.10092 A72 2.06993 -0.00013 -0.00071 0.00003 -0.00068 2.06925 A73 2.07514 -0.00005 -0.00013 -0.00002 -0.00015 2.07499 A74 2.13812 0.00017 0.00085 -0.00002 0.00083 2.13895 A75 2.06259 -0.00008 -0.00075 0.00008 -0.00067 2.06192 A76 2.10003 0.00011 0.00122 -0.00007 0.00115 2.10117 A77 2.12056 -0.00003 -0.00047 -0.00001 -0.00047 2.12009 A78 2.07964 0.00007 0.00105 -0.00004 0.00101 2.08065 A79 2.12068 -0.00008 -0.00077 0.00001 -0.00076 2.11992 A80 2.08286 0.00001 -0.00027 0.00003 -0.00025 2.08261 A81 2.07696 0.00031 0.00178 0.00013 0.00192 2.07887 A82 2.05438 -0.00014 -0.00038 -0.00001 -0.00038 2.05400 A83 2.15163 -0.00018 -0.00137 -0.00009 -0.00146 2.15017 A84 3.14655 -0.00047 -0.00668 0.00125 -0.00543 3.14112 A85 3.14185 0.00000 0.00048 -0.00088 -0.00040 3.14145 D1 -0.00001 -0.00003 0.00011 -0.00046 -0.00035 -0.00035 D2 -3.13327 -0.00010 -0.01304 0.00002 -0.01305 3.13687 D3 0.00418 0.00002 0.00011 0.00036 0.00047 0.00465 D4 -3.11829 -0.00002 -0.00278 0.00014 -0.00263 -3.12092 D5 1.23905 0.00012 0.00536 -0.00082 0.00454 1.24359 D6 -0.86025 0.00023 0.00283 -0.00088 0.00194 -0.85832 D7 -2.95488 -0.00012 -0.00205 -0.00031 -0.00236 -2.95724 D8 0.00824 0.00002 0.00070 -0.00117 -0.00048 0.00776 D9 3.05472 -0.00013 0.01088 -0.00091 0.01007 3.06479 D10 -0.01013 -0.00002 -0.00060 0.00091 0.00031 -0.00982 D11 -3.13672 -0.00005 0.00088 -0.00063 0.00023 -3.13649 D12 -3.04852 0.00009 -0.01075 0.00066 -0.01003 -3.05855 D13 0.10808 0.00006 -0.00926 -0.00088 -0.01011 0.09797 D14 -1.36514 -0.00011 -0.10199 -0.00121 -0.10318 -1.46832 D15 2.78181 0.00005 -0.10756 -0.00013 -0.10767 2.67414 D16 0.74275 0.00007 -0.10730 0.00024 -0.10711 0.63564 D17 1.66222 -0.00023 -0.09035 -0.00090 -0.09122 1.57100 D18 -0.47402 -0.00007 -0.09591 0.00018 -0.09571 -0.56973 D19 -2.51308 -0.00005 -0.09565 0.00054 -0.09515 -2.60823 D20 -0.00409 -0.00001 -0.00060 0.00111 0.00053 -0.00356 D21 3.12808 -0.00001 0.00087 0.00024 0.00111 3.12919 D22 -0.00166 0.00000 0.00026 -0.00060 -0.00036 -0.00201 D23 -3.13363 -0.00001 -0.00124 0.00029 -0.00095 -3.13458 D24 0.00697 0.00001 0.00022 -0.00021 0.00002 0.00698 D25 3.13268 0.00004 -0.00125 0.00142 0.00019 3.13287 D26 -0.00419 0.00002 -0.00029 0.00042 0.00013 -0.00407 D27 3.12903 0.00009 0.01302 -0.00007 0.01291 -3.14124 D28 0.00759 -0.00001 0.00038 -0.00013 0.00025 0.00783 D29 -3.14009 -0.00003 -0.00221 -0.00064 -0.00285 3.14024 D30 1.19103 0.00015 -0.10030 0.00067 -0.09963 1.09141 D31 -2.98014 0.00024 -0.09738 0.00097 -0.09640 -3.07654 D32 -0.86158 0.00049 -0.09578 0.00064 -0.09513 -0.95671 D33 -2.98697 -0.00010 -0.08962 -0.00031 -0.08992 -3.07690 D34 -0.87497 -0.00001 -0.08669 -0.00000 -0.08669 -0.96166 D35 1.24359 0.00024 -0.08509 -0.00034 -0.08542 1.15817 D36 -0.90533 -0.00004 -0.08578 -0.00058 -0.08638 -0.99171 D37 1.20667 0.00005 -0.08285 -0.00028 -0.08315 1.12353 D38 -2.95795 0.00030 -0.08125 -0.00062 -0.08187 -3.03983 D39 -0.99503 0.00017 -0.01703 0.00022 -0.01680 -1.01184 D40 1.14336 0.00012 -0.01619 0.00029 -0.01590 1.12746 D41 -3.08137 0.00012 -0.01585 0.00011 -0.01575 -3.09712 D42 -3.10125 -0.00004 -0.01734 -0.00061 -0.01795 -3.11920 D43 -0.96285 -0.00009 -0.01650 -0.00055 -0.01705 -0.97990 D44 1.09560 -0.00009 -0.01616 -0.00073 -0.01690 1.07870 D45 1.06341 0.00006 -0.01397 -0.00057 -0.01454 1.04887 D46 -3.08138 0.00001 -0.01313 -0.00050 -0.01363 -3.09501 D47 -1.02293 0.00001 -0.01279 -0.00069 -0.01348 -1.03641 D48 0.01599 0.00012 -0.01871 0.00074 -0.01797 -0.00198 D49 -3.10386 0.00025 -0.01144 -0.00063 -0.01207 -3.11593 D50 2.09894 0.00016 -0.02400 0.00164 -0.02237 2.07657 D51 -1.02091 0.00029 -0.01674 0.00027 -0.01647 -1.03738 D52 -2.07842 -0.00000 -0.02320 0.00118 -0.02202 -2.10044 D53 1.08492 0.00013 -0.01593 -0.00019 -0.01613 1.06880 D54 1.01925 0.00013 -0.00041 0.00044 0.00004 1.01928 D55 3.11561 0.00014 -0.00042 0.00046 0.00005 3.11566 D56 -1.07291 0.00010 -0.00102 0.00048 -0.00053 -1.07344 D57 -1.11618 -0.00016 -0.00675 0.00023 -0.00653 -1.12271 D58 0.98018 -0.00015 -0.00676 0.00024 -0.00652 0.97366 D59 3.07485 -0.00018 -0.00736 0.00026 -0.00710 3.06775 D60 3.09079 0.00006 -0.00090 0.00034 -0.00056 3.09023 D61 -1.09603 0.00007 -0.00091 0.00036 -0.00055 -1.09658 D62 0.99864 0.00003 -0.00150 0.00037 -0.00113 0.99751 D63 2.23383 0.00006 0.04560 -0.00069 0.04490 2.27873 D64 -0.89865 -0.00001 0.03116 -0.00016 0.03099 -0.86766 D65 -1.90399 0.00017 0.04885 -0.00050 0.04836 -1.85563 D66 1.24671 0.00010 0.03442 0.00003 0.03445 1.28116 D67 0.18134 0.00007 0.04380 -0.00044 0.04335 0.22469 D68 -2.95114 -0.00000 0.02936 0.00008 0.02944 -2.92170 D69 -0.00749 -0.00001 -0.00029 -0.00022 -0.00051 -0.00800 D70 3.14066 0.00001 0.00249 0.00033 0.00282 -3.13970 D71 3.11291 0.00003 0.00291 0.00003 0.00294 3.11585 D72 -0.02212 0.00005 0.00569 0.00058 0.00627 -0.01585 D73 3.01196 0.00002 -0.00282 -0.00050 -0.00332 3.00864 D74 -0.12875 -0.00001 -0.00507 -0.00089 -0.00597 -0.13472 D75 -0.13652 -0.00001 -0.00576 -0.00107 -0.00683 -0.14335 D76 3.00595 -0.00003 -0.00801 -0.00147 -0.00947 2.99648 D77 3.13849 -0.00002 -0.00241 -0.00048 -0.00289 3.13560 D78 -0.01404 -0.00002 -0.00212 -0.00052 -0.00264 -0.01668 D79 -0.00397 0.00000 -0.00019 -0.00009 -0.00028 -0.00425 D80 3.12669 0.00001 0.00009 -0.00013 -0.00004 3.12665 D81 -3.14039 0.00003 0.00300 0.00056 0.00357 -3.13683 D82 -0.00418 0.00001 0.00171 0.00036 0.00208 -0.00210 D83 0.00206 0.00001 0.00081 0.00018 0.00099 0.00305 D84 3.13827 -0.00001 -0.00048 -0.00002 -0.00050 3.13777 D85 0.00311 -0.00001 -0.00050 -0.00009 -0.00058 0.00253 D86 3.13953 -0.00000 -0.00028 0.00001 -0.00027 3.13926 D87 -3.12768 -0.00001 -0.00078 -0.00005 -0.00083 -3.12851 D88 0.00874 -0.00001 -0.00056 0.00005 -0.00051 0.00823 D89 3.14000 0.00000 0.00032 0.00027 0.00059 3.14060 D90 -0.00031 0.00001 0.00058 0.00019 0.00077 0.00046 D91 0.00356 -0.00000 0.00011 0.00017 0.00028 0.00384 D92 -3.13675 -0.00000 0.00036 0.00009 0.00045 -3.13630 D93 3.14130 0.00001 0.00029 -0.00018 0.00010 3.14140 D94 0.00144 0.00001 0.00069 -0.00009 0.00060 0.00204 D95 -0.00158 0.00000 0.00003 -0.00010 -0.00007 -0.00165 D96 -3.14144 0.00001 0.00043 -0.00000 0.00043 -3.14101 D97 0.00068 -0.00001 -0.00073 -0.00008 -0.00081 -0.00014 D98 -3.13550 0.00001 0.00056 0.00012 0.00068 -3.13482 D99 3.14053 -0.00002 -0.00113 -0.00018 -0.00131 3.13922 D100 0.00436 0.00000 0.00016 0.00002 0.00018 0.00454 D101 -3.12541 0.00004 0.00907 -0.00079 0.00828 -3.11712 D102 0.01356 0.00006 0.00799 -0.00116 0.00684 0.02040 D103 -0.00444 -0.00008 0.00218 0.00052 0.00270 -0.00174 D104 3.13452 -0.00005 0.00111 0.00015 0.00126 3.13578 D105 0.00613 0.00011 -0.01168 -0.00068 -0.01236 -0.00623 D106 3.12477 -0.00006 -0.00871 0.00070 -0.00801 3.11676 D107 -3.11449 0.00024 -0.00463 -0.00201 -0.00664 -3.12113 D108 0.00415 0.00007 -0.00167 -0.00062 -0.00229 0.00186 D109 -3.14153 0.00004 -0.00075 -0.00009 -0.00085 3.14081 D110 0.00103 0.00003 -0.00064 -0.00009 -0.00073 0.00031 D111 0.00271 0.00001 0.00033 0.00028 0.00061 0.00332 D112 -3.13791 0.00001 0.00044 0.00028 0.00073 -3.13719 D113 -3.13769 0.00002 -0.00143 -0.00026 -0.00169 -3.13938 D114 0.00023 -0.00002 0.00003 0.00003 0.00006 0.00029 D115 0.00293 0.00003 -0.00154 -0.00027 -0.00181 0.00112 D116 3.14085 -0.00001 -0.00008 0.00003 -0.00006 3.14079 D117 -0.00326 -0.00004 0.00207 0.00017 0.00224 -0.00102 D118 3.13424 -0.00008 0.00238 0.00059 0.00297 3.13721 D119 -3.14114 0.00001 0.00059 -0.00013 0.00046 -3.14068 D120 -0.00363 -0.00003 0.00091 0.00029 0.00119 -0.00244 D121 3.11864 -0.00017 0.00247 0.00165 0.00412 3.12276 D122 -0.00028 -0.00001 -0.00048 0.00028 -0.00020 -0.00048 D123 -0.01895 -0.00013 0.00215 0.00125 0.00340 -0.01555 D124 -3.13787 0.00003 -0.00079 -0.00012 -0.00091 -3.13878 Item Value Threshold Converged? Maximum Force 0.000689 0.000002 NO RMS Force 0.000163 0.000001 NO Maximum Displacement 0.712704 0.000006 NO RMS Displacement 0.100194 0.000004 NO Predicted change in Energy=-3.283042D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.906447 8.098277 6.733538 2 9 0 -1.915050 10.864562 2.923566 3 9 0 2.382368 9.407605 -0.055752 4 8 0 1.151340 8.374850 4.460938 5 7 0 1.104407 11.253783 4.993218 6 7 0 2.295771 11.007392 5.598879 7 7 0 2.448312 12.815468 4.224933 8 7 0 -0.468996 7.323756 6.515960 9 7 0 3.612103 4.026849 12.059532 10 6 0 3.056333 11.973951 5.102300 11 6 0 1.220433 12.323681 4.179528 12 6 0 -0.025829 10.368585 5.172899 13 6 0 0.007087 9.157971 4.204711 14 6 0 -1.290927 8.308847 4.399225 15 6 0 -1.289088 7.083555 3.485799 16 6 0 -1.430587 7.885991 5.831767 17 6 0 -2.155171 7.382506 8.095568 18 6 0 -0.856436 7.033715 7.807300 19 6 0 2.850291 4.540302 11.336168 20 6 0 0.092043 6.397915 8.722801 21 6 0 -0.210288 6.231620 10.084063 22 6 0 0.687216 5.623557 10.943476 23 6 0 1.922364 5.165706 10.455961 24 6 0 2.237569 5.329293 9.098382 25 6 0 1.330266 5.938286 8.247674 26 6 0 0.116035 9.642210 2.768341 27 6 0 1.212895 9.289878 1.980237 28 6 0 1.311250 9.764038 0.680998 29 6 0 0.352583 10.589603 0.113483 30 6 0 -0.744784 10.949813 0.888472 31 6 0 -0.841020 10.474987 2.186357 32 1 0 4.092330 12.076298 5.395293 33 1 0 0.391836 12.704583 3.597298 34 1 0 0.995179 7.931585 5.314519 35 1 0 -2.145590 8.943345 4.145879 36 1 0 -2.705779 7.245741 9.015092 37 1 0 -1.154900 6.590402 10.480478 38 1 0 0.443926 5.502387 11.993547 39 1 0 3.190865 4.975755 8.720143 40 1 0 1.571894 6.058729 7.197296 41 1 0 1.984479 8.650158 2.389364 42 1 0 0.465194 10.940565 -0.905633 43 1 0 -1.523909 11.595788 0.500373 44 1 0 -0.939055 10.950831 5.033242 45 1 0 0.000550 10.010395 6.204625 46 1 0 -0.413435 6.461867 3.687108 47 1 0 -2.185984 6.481041 3.645535 48 1 0 -1.263001 7.384988 2.435475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811558 0.000000 3 F 8.705191 5.428339 0.000000 4 O 4.659059 4.238506 4.794007 0.000000 5 N 5.391927 3.681314 5.525727 2.928102 0.000000 6 N 6.067410 4.990864 5.877216 3.087865 1.359001 7 N 7.564286 4.953638 5.471941 4.632162 2.198910 8 N 2.566786 5.247254 7.460570 2.820177 4.498827 9 N 9.350627 12.679496 13.313335 9.093904 10.413928 10 C 7.296336 5.540061 5.800505 4.122362 2.083400 11 C 6.434916 3.679365 5.271735 3.959449 1.349161 12 C 3.985956 2.979035 5.836239 2.422312 1.446822 13 C 4.000824 2.872002 4.884243 1.410053 2.493648 14 C 2.846623 3.016418 5.877685 2.443938 3.842278 15 C 3.767402 3.873493 5.605656 2.928144 5.039040 16 C 1.742532 4.190970 7.177522 2.963866 4.297834 17 C 1.712271 6.239550 9.546429 5.012813 5.936010 18 C 2.547313 6.296579 8.829087 4.126493 5.438100 19 C 8.184340 11.553208 12.396993 8.053507 9.399572 20 C 3.979866 7.590157 9.558598 4.815999 6.205974 21 C 4.688252 8.697304 10.937303 6.169846 7.270987 22 C 6.063186 9.927683 11.754810 7.057501 8.202381 23 C 6.765635 10.195081 11.344664 6.843491 8.220419 24 C 6.302433 9.274255 10.022563 5.653423 7.296301 25 C 4.990782 7.946471 9.060352 4.506465 6.236746 26 C 5.219378 2.375615 3.628609 2.354346 2.919610 27 C 6.401778 3.626781 2.350910 2.644796 3.598159 28 C 7.562867 4.080352 1.348013 4.030305 4.566986 29 C 7.788010 3.621370 2.354950 4.944038 4.981785 30 C 6.853381 2.349127 3.612346 4.794606 4.512300 31 C 5.530966 1.359701 4.068979 3.681548 3.502810 32 H 8.160785 6.608052 6.305536 4.819041 3.125040 33 H 6.475548 3.026767 5.308206 4.479878 2.135689 34 H 4.155007 4.773725 5.739577 0.974408 3.339485 35 H 2.826486 2.288728 6.194485 3.360387 4.076591 36 H 2.443886 7.129363 10.622764 6.073926 6.837938 37 H 4.402404 8.715113 11.465646 6.688636 7.547292 38 H 6.755098 10.797327 12.813817 8.092693 9.084019 39 H 7.132598 9.713327 9.864649 5.818447 7.593215 40 H 4.942708 7.315708 8.029853 3.609562 5.662605 41 H 6.564874 4.516114 2.590489 2.249742 3.785954 42 H 8.820629 4.509335 2.597657 5.987803 5.941645 43 H 7.279858 2.561161 4.511809 5.763461 5.216385 44 H 3.859883 2.326101 6.269869 3.366447 2.066184 45 H 3.519456 3.894159 6.725231 2.653256 2.057187 46 H 4.263060 4.713976 5.522942 2.589756 5.193479 47 H 3.559534 4.450832 6.567659 3.922898 5.951637 48 H 4.656505 3.573631 4.856532 3.303237 5.207134 6 7 8 9 10 6 N 0.000000 7 N 2.275991 0.000000 8 N 4.696184 6.627095 0.000000 9 N 9.602122 11.831110 7.632572 0.000000 10 C 1.326379 1.359269 6.004222 10.576785 0.000000 11 C 2.214391 1.323481 5.771684 11.689823 2.084310 12 C 2.445274 3.606557 3.357259 10.043798 3.475904 13 C 3.256093 4.397417 2.988791 10.051008 4.246564 14 C 4.646043 5.858491 2.475185 10.052637 5.729395 15 C 5.719512 6.882536 3.148352 10.337989 6.738822 16 C 4.866531 6.475146 1.307243 8.894198 6.113590 17 C 6.259724 8.104996 2.311233 7.761113 7.563121 18 C 5.532055 7.561969 1.379055 6.862256 6.858040 19 C 8.662980 10.918316 6.480717 1.169293 9.703746 20 C 5.988537 8.183386 2.458067 5.398755 7.279231 21 C 7.014642 9.205684 3.740461 4.834683 8.274245 22 C 7.754859 9.998193 4.881639 3.514260 8.947600 23 C 7.606311 9.880344 5.089144 2.593001 8.734974 24 C 6.670136 8.935197 4.239373 3.514842 7.796828 25 C 5.800358 8.045378 2.855820 4.836386 7.021533 26 C 3.824515 4.198898 4.445462 11.405306 4.419245 27 C 4.149343 4.358291 5.221798 11.621009 4.511074 28 C 5.167278 4.812859 6.570466 12.949142 5.241845 29 C 5.834389 5.123532 7.234117 14.014360 5.840803 30 C 5.606802 4.980814 6.700222 13.845667 5.766602 31 C 4.665643 4.522538 5.367878 12.605093 5.093032 32 H 2.100388 2.149165 6.681933 10.461181 1.081485 33 H 3.242183 2.152978 6.181659 12.541235 3.146171 34 H 3.351565 5.210672 1.989151 8.221341 4.542479 35 H 5.108542 6.008621 3.324353 10.952117 6.095844 36 H 7.129940 8.973971 3.354839 7.716573 8.418304 37 H 7.432828 9.532389 4.089703 5.638220 8.697234 38 H 8.638645 10.855878 5.844209 3.495556 9.807910 39 H 6.850118 9.067491 4.875050 3.497053 7.879189 40 H 5.250543 7.433477 2.495946 5.650869 6.448443 41 H 3.994302 4.575398 4.980731 10.841416 4.422273 42 H 6.757526 5.811259 8.308674 15.026577 6.623983 43 H 6.397729 5.580189 7.453213 14.740476 6.503796 44 H 3.284394 3.950252 3.946528 10.863854 4.124883 45 H 2.574679 4.216533 2.745074 9.117350 3.795850 46 H 5.626407 6.989069 2.957760 9.603736 6.665217 47 H 6.662547 7.870030 3.449284 10.508863 7.731501 48 H 5.982792 6.816606 4.157470 11.298947 6.843039 11 12 13 14 15 11 C 0.000000 12 C 2.522372 0.000000 13 C 3.390363 1.550502 0.000000 14 C 4.740685 2.538024 1.563229 0.000000 15 C 5.851314 3.903017 2.549530 1.528296 0.000000 16 C 5.426868 2.927580 2.516376 1.500163 2.483443 17 C 7.151594 4.689644 4.792328 3.907427 4.699941 18 C 6.742244 4.330280 4.270454 3.664658 4.343390 19 C 10.698361 8.956943 8.959038 8.914752 9.232057 20 C 7.551774 5.327468 5.295116 4.925198 5.459286 21 C 8.603703 6.424020 6.570964 6.148174 6.739932 22 C 9.535564 7.504884 7.639739 7.345138 7.852026 23 C 9.545833 7.666560 7.660587 7.542455 7.910418 24 C 8.611107 6.776935 6.601655 6.588634 6.856809 25 C 7.571998 5.560646 5.335047 5.225014 5.554107 26 C 3.225125 2.515879 1.519709 2.533215 3.005966 27 C 3.747118 3.590423 2.533705 3.617049 3.659849 28 C 4.335865 4.725508 3.805879 4.765932 4.670509 29 C 4.504765 5.078359 4.348227 5.125480 5.134196 30 C 4.071934 4.383040 3.843625 4.427003 4.689384 31 C 3.411743 3.097627 2.554910 3.129115 3.659388 32 H 3.128430 4.463740 5.159780 6.645697 7.585071 33 H 1.081966 2.848482 3.618762 4.774649 5.868039 34 H 4.541966 2.646031 1.926661 2.491259 3.046514 35 H 4.770527 2.753083 2.164150 1.094176 2.151306 36 H 8.036374 5.629985 5.844316 4.943505 5.710201 37 H 8.843906 6.612099 6.879526 6.320854 7.013325 38 H 10.401535 8.391769 8.615109 8.280077 8.825260 39 H 8.859560 7.211981 6.929394 7.061607 7.204940 40 H 6.962764 5.022525 4.583611 4.592165 4.796946 41 H 4.157310 3.839583 2.731930 3.858020 3.791129 42 H 5.323745 6.125097 5.431678 6.176683 6.102353 43 H 4.647303 5.057942 4.691377 5.104832 5.415548 44 H 2.697579 1.092015 2.189976 2.739685 4.180063 45 H 3.307631 1.092453 2.174011 2.796900 4.197805 46 H 6.105150 4.197648 2.777360 2.165279 1.092607 47 H 6.784193 4.702351 3.505452 2.170265 1.092228 48 H 5.796538 4.233903 2.808343 2.170394 1.093034 16 17 18 19 20 16 C 0.000000 17 C 2.429674 0.000000 18 C 2.226826 1.375306 0.000000 19 C 7.734208 6.605623 5.692964 0.000000 20 C 3.590382 2.532352 1.463556 4.229462 0.000000 21 C 4.723145 3.010186 2.498903 3.714224 1.404312 22 C 5.977730 4.391314 3.769218 2.450824 2.425955 23 C 6.326563 5.206913 4.269261 1.423708 2.805754 24 C 5.537404 4.951513 3.760959 2.450637 2.426169 25 C 4.153610 3.775868 2.485067 3.715323 1.403638 26 C 3.854987 6.216429 5.756826 10.339888 6.780974 27 C 4.877825 7.237349 6.582329 10.619462 7.421719 28 C 6.129857 8.524296 7.933328 11.966148 8.802717 29 C 6.571756 8.960356 8.561593 12.991583 9.579064 30 C 5.856065 8.164381 7.951004 12.773439 9.099273 31 C 4.509934 6.797736 6.590719 11.513700 7.760039 32 H 6.946351 8.267674 7.465634 9.676150 7.701859 33 H 5.615417 7.419312 7.172241 11.514755 8.132325 34 H 2.480719 4.237974 3.232430 7.155592 3.845020 35 H 2.114579 4.246924 4.326039 9.800300 5.695123 36 H 3.488494 1.080462 2.218961 6.601265 2.938035 37 H 4.833742 2.704767 2.726076 4.580029 2.163642 38 H 6.867525 5.048207 4.643337 2.673639 3.409337 39 H 6.178188 5.895985 4.631320 2.673798 3.409581 40 H 3.770736 4.055896 2.686910 4.590227 2.152248 41 H 4.908846 7.162710 6.327537 9.883616 6.983290 42 H 7.636555 10.027349 9.639781 14.018336 10.652776 43 H 6.495773 8.708458 8.639978 13.650200 9.860908 44 H 3.205073 4.856926 4.800627 9.756070 5.950214 45 H 2.588487 3.889551 3.487637 8.023445 4.404497 46 H 2.768084 4.828638 4.183209 8.535364 5.061402 47 H 2.706311 4.540527 4.403798 9.395550 5.565513 48 H 3.437134 5.729977 5.398629 10.209493 6.506990 21 22 23 24 25 21 C 0.000000 22 C 1.383417 0.000000 23 C 2.413023 1.404596 0.000000 24 C 2.788864 2.427871 1.403259 0.000000 25 C 2.414886 2.789250 2.413294 1.384837 0.000000 26 C 8.078267 9.127357 9.077522 7.948055 6.724322 27 C 8.777835 9.698345 9.452514 8.210005 7.108285 28 C 10.159266 11.083837 10.819797 9.559152 8.478875 29 C 10.895930 11.918990 11.783451 10.580758 9.421023 30 C 10.349200 11.468336 11.493756 10.386881 9.142160 31 C 8.987644 10.127142 10.208384 9.150517 7.876275 32 H 8.640448 9.165969 8.836028 7.916759 7.310284 33 H 9.183677 10.207571 10.306233 9.384218 8.263741 34 H 5.204957 6.091550 5.911360 4.757423 3.562151 35 H 6.808883 8.077940 8.404519 7.536627 6.159276 36 H 2.898037 4.226412 5.274690 5.302490 4.311384 37 H 1.085432 2.131325 3.391152 3.874200 3.403927 38 H 2.146138 1.084676 2.159469 3.410147 3.873909 39 H 3.873669 3.410442 2.158295 1.084817 2.147445 40 H 3.396982 3.873744 3.396942 2.142271 1.084520 41 H 8.359110 9.166026 8.787221 7.490202 6.488609 42 H 11.975135 12.989275 12.828022 11.606378 10.466813 43 H 11.061059 12.231722 12.342467 11.284655 10.008712 44 H 6.950745 8.121298 8.429785 7.630072 6.372441 45 H 5.419745 6.494041 6.725938 5.940606 4.745974 46 H 6.404320 7.387088 7.276905 6.131266 4.910539 47 H 6.739453 7.889898 8.061670 7.115327 5.817068 48 H 7.806367 8.904609 8.910665 7.802192 6.526840 26 27 28 29 30 26 C 0.000000 27 C 1.395832 0.000000 28 C 2.408398 1.386551 0.000000 29 C 2.828741 2.431911 1.386605 0.000000 30 C 2.446374 2.789238 2.382516 1.390889 0.000000 31 C 1.395771 2.380239 2.720996 2.394709 1.385362 32 H 5.351315 5.264778 5.941846 6.640293 6.706570 33 H 3.184550 3.866424 4.242279 4.075739 3.421822 34 H 3.190949 3.606910 4.992725 5.876118 5.632679 35 H 2.738790 4.011174 4.962729 5.021080 4.074171 36 H 7.261377 8.308050 9.588298 9.988675 9.143720 37 H 8.390820 9.227552 10.591679 11.213415 10.544157 38 H 10.116822 10.733256 12.119723 12.923778 12.426190 39 H 8.164210 8.243200 9.544027 10.660475 10.607251 40 H 5.880179 6.147106 7.500626 8.496820 8.312098 41 H 2.149157 1.082574 2.147668 3.406488 3.871688 42 H 3.912253 3.407649 2.148820 1.083722 2.164011 43 H 3.413146 3.872637 3.380246 2.164097 1.083947 44 H 2.820546 4.087847 5.041267 5.099298 4.149321 45 H 3.457881 4.453580 5.682348 6.128737 5.449726 46 H 3.352469 3.681848 4.787020 5.513236 5.299416 47 H 4.007712 4.713296 5.638900 5.983309 5.445032 48 H 2.666007 3.156883 3.919800 4.274495 3.920427 31 32 33 34 35 31 C 0.000000 32 H 6.099132 0.000000 33 H 2.912351 4.161872 0.000000 34 H 4.430115 5.174699 5.108266 0.000000 35 H 2.808479 7.091409 4.570163 3.500544 0.000000 36 H 7.780551 9.091287 8.291361 5.278420 5.186995 37 H 9.164113 9.137153 9.335618 5.754019 6.829711 38 H 11.070629 10.003205 11.062158 7.128415 8.951631 39 H 9.443940 7.892082 9.685705 5.015600 8.071147 40 H 7.101760 6.768379 7.649830 2.717543 5.608195 41 H 3.369667 5.021661 4.520396 3.170426 4.497641 42 H 3.388711 7.358511 4.836685 6.930018 6.026844 43 H 2.136604 7.465472 3.806633 6.553487 4.551006 44 H 2.888043 5.168422 2.628469 3.596696 2.504625 45 H 4.131653 4.654635 3.769603 2.470430 3.159581 46 H 4.305834 7.398759 6.295079 2.606287 3.060811 47 H 4.459790 8.589865 6.736465 3.874195 2.512950 48 H 3.128613 7.710284 5.690906 3.699600 2.476474 36 37 38 39 40 36 H 0.000000 37 H 2.232050 0.000000 38 H 4.672378 2.455484 0.000000 39 H 6.325365 4.958985 4.305600 0.000000 40 H 4.797068 4.300856 4.958412 2.472441 0.000000 41 H 8.238397 8.919889 10.223606 7.418583 5.477403 42 H 11.051135 12.296022 13.998682 11.647481 9.524420 43 H 9.634323 11.171059 13.156556 11.559349 9.224522 44 H 5.718754 6.980853 8.946733 8.145613 5.909371 45 H 4.781868 5.595922 7.350534 6.469431 4.366942 46 H 5.852924 6.834922 8.405510 6.366392 4.052835 47 H 5.448587 6.913142 8.807014 7.545067 5.187967 48 H 6.737386 8.084870 9.890123 8.070835 5.698292 41 42 43 44 45 41 H 0.000000 42 H 4.290827 0.000000 43 H 4.955180 2.522439 0.000000 44 H 4.564016 6.102644 4.615726 0.000000 45 H 4.510259 7.185880 6.113586 1.771839 0.000000 46 H 3.496105 6.474874 6.143743 4.715840 4.370506 47 H 4.865778 6.901394 6.040780 4.843510 4.877111 48 H 3.485529 5.176079 4.641501 4.423638 4.764013 46 47 48 46 H 0.000000 47 H 1.773140 0.000000 48 H 1.772146 1.770103 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2384517 0.0705939 0.0647408 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3122.8041166858 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= 0.030480 -0.006474 0.001692 Rot= 0.999999 -0.000098 -0.000185 -0.001101 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= 40077075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1524. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1640 1390. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1891. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2844 1505. Error on total polarization charges = 0.00992 SCF Done: E(RM06L) = -1795.28890493 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000008262 -0.000027068 -0.000007998 2 9 0.000100742 0.000203300 -0.000083718 3 9 -0.000027333 0.000000267 0.000003551 4 8 -0.000100085 0.000037800 -0.000045593 5 7 0.000015133 -0.000272622 0.000013869 6 7 0.000069738 0.000059852 -0.000134690 7 7 -0.000069406 0.000027222 -0.000119228 8 7 -0.000049222 -0.000027401 -0.000006017 9 7 0.000012104 -0.000023925 -0.000001984 10 6 0.000039176 -0.000031986 0.000130699 11 6 -0.000008200 -0.000035734 -0.000063923 12 6 0.000019205 0.000004444 -0.000035473 13 6 0.000062148 0.000033128 0.000140965 14 6 -0.000067327 0.000025013 0.000051390 15 6 0.000016426 0.000001213 -0.000004315 16 6 0.000026192 0.000045650 -0.000008976 17 6 -0.000018886 0.000010053 0.000024374 18 6 0.000011064 -0.000006359 -0.000003668 19 6 -0.000022440 0.000059064 0.000001492 20 6 0.000000135 -0.000012446 0.000002664 21 6 -0.000009309 0.000014117 0.000016727 22 6 0.000001308 -0.000012876 0.000009514 23 6 0.000001760 -0.000014795 -0.000005028 24 6 0.000014125 -0.000003882 -0.000012110 25 6 0.000009218 -0.000011345 -0.000007414 26 6 -0.000066952 0.000057279 0.000069256 27 6 0.000103061 0.000107057 0.000087456 28 6 0.000030491 0.000002943 0.000010399 29 6 -0.000024732 0.000025413 0.000020446 30 6 0.000007381 -0.000023964 -0.000019893 31 6 -0.000058370 -0.000241768 -0.000091555 32 1 -0.000010847 0.000015482 0.000011360 33 1 -0.000096160 0.000033732 0.000167038 34 1 0.000011504 0.000037134 0.000014944 35 1 -0.000008185 -0.000063665 -0.000004778 36 1 0.000005475 -0.000010544 -0.000000773 37 1 0.000015174 0.000003055 0.000002709 38 1 -0.000000533 -0.000000280 -0.000001458 39 1 0.000003156 0.000001912 -0.000004291 40 1 0.000015275 0.000008072 -0.000003180 41 1 -0.000009472 0.000001268 -0.000019411 42 1 -0.000001432 0.000003111 -0.000001055 43 1 0.000002192 0.000000842 -0.000002127 44 1 0.000040547 -0.000001244 -0.000045802 45 1 0.000009535 0.000001871 -0.000047301 46 1 0.000010738 -0.000001009 -0.000000905 47 1 0.000005547 0.000006253 0.000006537 48 1 -0.000001395 -0.000003637 -0.000002728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000272622 RMS 0.000055071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464913 RMS 0.000069333 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 2 3 4 5 6 7 8 9 10 11 13 14 DE= 1.04D-04 DEPred=-3.28D-04 R=-3.18D-01 Trust test=-3.18D-01 RLast= 3.85D-01 DXMaxT set to 2.62D-01 ITU= -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00000 0.00243 0.00373 0.00518 0.00823 Eigenvalues --- 0.00962 0.01168 0.01319 0.01400 0.01606 Eigenvalues --- 0.01731 0.01811 0.01887 0.01943 0.02010 Eigenvalues --- 0.02051 0.02092 0.02129 0.02135 0.02162 Eigenvalues --- 0.02174 0.02180 0.02187 0.02202 0.02209 Eigenvalues --- 0.02219 0.02229 0.02238 0.02241 0.02251 Eigenvalues --- 0.02256 0.02322 0.02430 0.02495 0.02591 Eigenvalues --- 0.02849 0.03179 0.04195 0.04255 0.04934 Eigenvalues --- 0.05016 0.05506 0.05620 0.05908 0.05934 Eigenvalues --- 0.06597 0.07351 0.08073 0.09711 0.12578 Eigenvalues --- 0.14556 0.15829 0.15961 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16007 Eigenvalues --- 0.16013 0.16027 0.16134 0.16275 0.16637 Eigenvalues --- 0.18767 0.19035 0.20302 0.21568 0.22010 Eigenvalues --- 0.22236 0.22474 0.22930 0.23414 0.23518 Eigenvalues --- 0.23694 0.23917 0.24623 0.24908 0.24980 Eigenvalues --- 0.24996 0.25004 0.25305 0.25972 0.27213 Eigenvalues --- 0.27716 0.29231 0.29526 0.29793 0.30069 Eigenvalues --- 0.31307 0.32932 0.33699 0.34341 0.34465 Eigenvalues --- 0.34510 0.34560 0.34705 0.34981 0.35226 Eigenvalues --- 0.35389 0.35435 0.35465 0.35523 0.35551 Eigenvalues --- 0.35629 0.35737 0.35938 0.36225 0.36723 Eigenvalues --- 0.38671 0.39914 0.41442 0.42016 0.42281 Eigenvalues --- 0.43229 0.43576 0.45188 0.45389 0.46454 Eigenvalues --- 0.46656 0.46682 0.46923 0.47180 0.47580 Eigenvalues --- 0.47877 0.48123 0.49104 0.50510 0.51547 Eigenvalues --- 0.53108 0.53572 0.55011 0.58733 0.62150 Eigenvalues --- 0.64614 1.14213 1.22660 Eigenvalue 1 is 2.07D-06 Eigenvector: D32 D30 D31 D38 D35 1 -0.30099 -0.28867 -0.28205 -0.27623 -0.27288 D36 D33 D37 D34 D15 1 -0.26391 -0.26056 -0.25730 -0.25395 -0.20025 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.01912338D-04. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 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 DidBck=T Rises=T En-DIIS coefs: 0.51208 0.00000 0.00000 0.00000 0.48792 En-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.17421792 RMS(Int)= 0.01424896 Iteration 2 RMS(Cart)= 0.03565762 RMS(Int)= 0.00038925 Iteration 3 RMS(Cart)= 0.00098548 RMS(Int)= 0.00004077 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00004077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29291 0.00001 -0.00068 0.00141 0.00075 3.29366 R2 3.23572 0.00002 0.00026 0.00177 0.00202 3.23774 R3 2.56946 -0.00007 0.00008 0.00409 0.00417 2.57363 R4 2.54738 -0.00002 -0.00019 -0.00544 -0.00563 2.54174 R5 2.66461 -0.00012 -0.00005 -0.00485 -0.00490 2.65972 R6 1.84136 -0.00001 0.00009 -0.00371 -0.00362 1.83775 R7 2.56814 0.00000 -0.00013 -0.00250 -0.00262 2.56552 R8 2.54955 -0.00008 0.00003 0.00129 0.00132 2.55087 R9 2.73410 -0.00016 -0.00040 -0.00657 -0.00697 2.72712 R10 2.50649 0.00000 0.00008 0.00060 0.00068 2.50717 R11 2.56865 0.00011 -0.00011 0.00248 0.00237 2.57101 R12 2.50102 -0.00004 -0.00022 -0.00306 -0.00328 2.49774 R13 2.47033 -0.00002 0.00008 0.00098 0.00108 2.47141 R14 2.60604 -0.00001 -0.00010 -0.00120 -0.00130 2.60474 R15 2.20964 0.00002 -0.00013 0.00068 0.00055 2.21020 R16 2.04371 -0.00000 0.00002 -0.00064 -0.00062 2.04309 R17 2.04462 -0.00001 0.00008 -0.00117 -0.00109 2.04353 R18 2.93002 -0.00024 -0.00087 0.00058 -0.00029 2.92973 R19 2.06361 -0.00003 0.00028 -0.00223 -0.00195 2.06166 R20 2.06444 -0.00005 0.00013 -0.00060 -0.00047 2.06396 R21 2.95408 0.00008 -0.00052 0.00950 0.00898 2.96306 R22 2.87183 0.00007 0.00011 0.00159 0.00170 2.87353 R23 2.88806 -0.00001 0.00022 -0.00096 -0.00074 2.88732 R24 2.83490 0.00000 -0.00006 0.00139 0.00133 2.83623 R25 2.06769 -0.00003 0.00014 -0.00031 -0.00016 2.06753 R26 2.06473 0.00001 0.00002 -0.00010 -0.00008 2.06465 R27 2.06401 -0.00001 0.00004 -0.00151 -0.00146 2.06255 R28 2.06554 0.00000 -0.00003 0.00010 0.00007 2.06561 R29 2.59895 0.00002 0.00002 -0.00004 -0.00003 2.59892 R30 2.04178 -0.00000 0.00000 -0.00005 -0.00005 2.04173 R31 2.76572 0.00001 -0.00002 0.00125 0.00123 2.76695 R32 2.69042 -0.00002 0.00024 -0.00234 -0.00209 2.68832 R33 2.65377 0.00001 -0.00016 0.00127 0.00111 2.65488 R34 2.65249 0.00002 -0.00019 0.00328 0.00310 2.65559 R35 2.61428 -0.00000 -0.00001 -0.00093 -0.00094 2.61334 R36 2.05117 -0.00001 0.00011 -0.00081 -0.00071 2.05046 R37 2.65430 -0.00000 -0.00015 0.00244 0.00229 2.65659 R38 2.04974 -0.00000 0.00006 -0.00001 0.00005 2.04979 R39 2.65177 0.00001 -0.00013 0.00120 0.00107 2.65284 R40 2.61696 -0.00001 0.00003 -0.00099 -0.00096 2.61601 R41 2.05001 0.00000 0.00004 0.00059 0.00062 2.05063 R42 2.04945 0.00001 0.00002 -0.00014 -0.00011 2.04933 R43 2.63774 0.00004 -0.00004 0.00072 0.00067 2.63841 R44 2.63763 0.00007 -0.00000 -0.00270 -0.00270 2.63492 R45 2.62020 -0.00002 0.00002 0.00138 0.00139 2.62159 R46 2.04577 -0.00001 -0.00012 0.00029 0.00018 2.04594 R47 2.62030 -0.00004 -0.00009 0.00219 0.00209 2.62240 R48 2.62840 -0.00007 0.00006 -0.00225 -0.00219 2.62621 R49 2.04794 0.00000 -0.00003 0.00059 0.00056 2.04850 R50 2.61795 0.00001 -0.00004 -0.00013 -0.00017 2.61779 R51 2.04836 -0.00000 0.00006 -0.00031 -0.00025 2.04811 A1 1.55991 0.00001 0.00004 0.00002 0.00010 1.56001 A2 1.85644 -0.00001 0.00053 0.00092 0.00144 1.85788 A3 1.91470 0.00002 -0.00002 0.00274 0.00270 1.91741 A4 2.11595 0.00036 0.00105 0.01405 0.01503 2.13099 A5 2.24883 -0.00038 -0.00072 -0.01846 -0.01921 2.22962 A6 1.77594 -0.00001 -0.00004 -0.00339 -0.00342 1.77252 A7 1.77941 -0.00004 -0.00000 -0.00204 -0.00204 1.77736 A8 1.95400 0.00004 0.00013 -0.00106 -0.00086 1.95314 A9 2.02229 -0.00002 0.00001 0.00262 0.00262 2.02491 A10 2.11394 0.00001 -0.00008 -0.00155 -0.00163 2.11231 A11 2.14692 0.00001 0.00007 -0.00111 -0.00104 2.14588 A12 1.93239 0.00005 0.00005 0.00011 0.00017 1.93256 A13 2.13869 -0.00012 0.00013 -0.01358 -0.01346 2.12524 A14 2.21199 0.00007 -0.00019 0.01341 0.01321 2.22520 A15 1.96446 -0.00014 -0.00033 -0.01308 -0.01346 1.95100 A16 1.88724 -0.00006 -0.00017 -0.01431 -0.01452 1.87272 A17 1.87447 0.00014 0.00004 0.02658 0.02668 1.90115 A18 1.93285 0.00011 0.00048 0.00469 0.00499 1.93785 A19 1.91050 -0.00006 -0.00075 -0.00295 -0.00364 1.90686 A20 1.89209 0.00000 0.00076 0.00002 0.00085 1.89294 A21 1.91495 -0.00004 -0.00113 -0.00240 -0.00351 1.91143 A22 1.92787 0.00000 0.00057 -0.00670 -0.00611 1.92175 A23 1.86559 -0.00010 0.00004 -0.00777 -0.00772 1.85787 A24 1.90582 0.00001 0.00029 0.00845 0.00871 1.91452 A25 1.92082 0.00003 0.00014 0.00217 0.00223 1.92306 A26 1.92860 0.00009 0.00007 0.00587 0.00589 1.93448 A27 1.93920 -0.00005 -0.00005 -0.00702 -0.00706 1.93214 A28 1.92755 0.00002 0.00024 -0.01644 -0.01616 1.91139 A29 1.88051 0.00004 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A48 2.11563 0.00000 0.00005 -0.00075 -0.00073 2.11490 A49 2.09694 -0.00001 0.00006 -0.00092 -0.00089 2.09605 A50 2.07061 0.00001 -0.00011 0.00169 0.00157 2.07217 A51 2.11129 -0.00001 0.00006 -0.00069 -0.00062 2.11067 A52 2.09698 0.00001 -0.00004 -0.00028 -0.00033 2.09664 A53 2.07487 -0.00000 -0.00002 0.00096 0.00094 2.07581 A54 2.09226 -0.00000 0.00018 -0.00160 -0.00142 2.09084 A55 2.10017 -0.00000 0.00009 -0.00029 -0.00021 2.09996 A56 2.09075 0.00000 -0.00027 0.00188 0.00161 2.09236 A57 2.09641 -0.00002 0.00019 -0.00187 -0.00168 2.09473 A58 2.09778 -0.00000 0.00017 -0.00116 -0.00100 2.09679 A59 2.08899 0.00002 -0.00036 0.00303 0.00268 2.09167 A60 2.09255 -0.00001 0.00027 -0.00181 -0.00154 2.09101 A61 2.09061 0.00001 -0.00027 0.00107 0.00080 2.09141 A62 2.10002 0.00000 -0.00001 0.00075 0.00074 2.10076 A63 2.11066 -0.00000 -0.00005 -0.00062 -0.00067 2.10999 A64 2.08061 0.00001 -0.00002 -0.00076 -0.00079 2.07982 A65 2.09189 -0.00001 0.00007 0.00142 0.00148 2.09337 A66 2.10546 -0.00036 -0.00024 -0.00407 -0.00431 2.10115 A67 2.13537 0.00046 0.00016 0.00641 0.00656 2.14193 A68 2.04204 -0.00010 0.00006 -0.00253 -0.00249 2.03956 A69 2.09264 0.00006 -0.00002 0.00247 0.00242 2.09506 A70 2.08961 -0.00002 -0.00007 -0.00169 -0.00176 2.08786 A71 2.10092 -0.00004 0.00009 -0.00076 -0.00067 2.10026 A72 2.06925 0.00001 0.00006 0.00200 0.00207 2.07132 A73 2.07499 -0.00001 -0.00011 0.00138 0.00128 2.07626 A74 2.13895 0.00000 0.00005 -0.00337 -0.00335 2.13560 A75 2.06192 -0.00002 -0.00010 0.00173 0.00162 2.06354 A76 2.10117 0.00001 0.00003 -0.00300 -0.00298 2.09819 A77 2.12009 0.00001 0.00007 0.00125 0.00131 2.12140 A78 2.08065 0.00004 0.00012 -0.00123 -0.00110 2.07955 A79 2.11992 -0.00002 0.00005 0.00129 0.00134 2.12126 A80 2.08261 -0.00002 -0.00018 -0.00008 -0.00026 2.08235 A81 2.07887 0.00017 0.00017 -0.00008 0.00001 2.07888 A82 2.05400 -0.00018 -0.00006 -0.00316 -0.00329 2.05071 A83 2.15017 0.00001 -0.00012 0.00290 0.00273 2.15290 A84 3.14112 0.00002 -0.00067 0.00207 0.00140 3.14252 A85 3.14145 0.00003 0.00020 -0.00783 -0.00764 3.13381 D1 -0.00035 0.00002 0.00097 0.00266 0.00363 0.00328 D2 3.13687 -0.00000 0.00130 0.03458 0.03607 -3.11025 D3 0.00465 -0.00001 -0.00085 -0.00138 -0.00221 0.00243 D4 -3.12092 -0.00000 -0.00067 0.00354 0.00286 -3.11806 D5 1.24359 -0.00001 0.00714 -0.02508 -0.01795 1.22564 D6 -0.85832 -0.00000 0.00714 -0.02978 -0.02263 -0.88094 D7 -2.95724 -0.00006 0.00670 -0.02833 -0.02164 -2.97888 D8 0.00776 0.00001 -0.00020 -0.00465 -0.00484 0.00292 D9 3.06479 -0.00000 0.00346 -0.02472 -0.02149 3.04330 D10 -0.00982 0.00001 0.00033 0.00523 0.00556 -0.00426 D11 -3.13649 0.00010 0.00067 0.00916 0.00984 -3.12664 D12 -3.05855 -0.00003 -0.00380 0.02510 0.02117 -3.03738 D13 0.09797 0.00006 -0.00346 0.02903 0.02545 0.12342 D14 -1.46832 0.00011 -0.00087 0.15113 0.15037 -1.31795 D15 2.67414 0.00010 -0.00114 0.16383 0.16260 2.83674 D16 0.63564 0.00005 -0.00197 0.15723 0.15528 0.79092 D17 1.57100 0.00013 0.00363 0.12845 0.13217 1.70317 D18 -0.56973 0.00012 0.00336 0.14115 0.14440 -0.42533 D19 -2.60823 0.00007 0.00253 0.13456 0.13708 -2.47115 D20 -0.00356 -0.00002 0.00002 0.00279 0.00277 -0.00079 D21 3.12919 -0.00001 0.00022 -0.00255 -0.00233 3.12686 D22 -0.00201 0.00003 0.00017 0.00019 0.00038 -0.00163 D23 -3.13458 0.00002 -0.00004 0.00564 0.00560 -3.12898 D24 0.00698 -0.00002 -0.00029 -0.00324 -0.00355 0.00344 D25 3.13287 -0.00012 -0.00065 -0.00768 -0.00842 3.12445 D26 -0.00407 -0.00002 -0.00081 -0.00316 -0.00398 -0.00805 D27 -3.14124 0.00000 -0.00115 -0.03547 -0.03643 3.10552 D28 0.00783 0.00001 0.00013 0.00209 0.00225 0.01009 D29 3.14024 0.00001 0.00079 0.01551 0.01631 -3.12663 D30 1.09141 0.00008 0.00432 0.21109 0.21542 1.30683 D31 -3.07654 0.00006 0.00450 0.20665 0.21116 -2.86538 D32 -0.95671 0.00020 0.00487 0.22070 0.22559 -0.73113 D33 -3.07690 -0.00001 0.00422 0.18695 0.19116 -2.88573 D34 -0.96166 -0.00003 0.00439 0.18252 0.18690 -0.77476 D35 1.15817 0.00011 0.00476 0.19657 0.20133 1.35950 D36 -0.99171 0.00003 0.00498 0.18801 0.19299 -0.79872 D37 1.12353 0.00001 0.00516 0.18358 0.18873 1.31226 D38 -3.03983 0.00015 0.00552 0.19763 0.20316 -2.83667 D39 -1.01184 0.00001 0.00185 0.05540 0.05721 -0.95463 D40 1.12746 -0.00001 0.00104 0.05227 0.05336 1.18082 D41 -3.09712 0.00002 0.00168 0.05263 0.05430 -3.04282 D42 -3.11920 0.00005 0.00271 0.05716 0.05984 -3.05936 D43 -0.97990 0.00004 0.00189 0.05403 0.05599 -0.92391 D44 1.07870 0.00006 0.00253 0.05439 0.05694 1.13564 D45 1.04887 -0.00005 0.00230 0.04528 0.04752 1.09639 D46 -3.09501 -0.00007 0.00149 0.04215 0.04366 -3.05135 D47 -1.03641 -0.00004 0.00212 0.04251 0.04461 -0.99180 D48 -0.00198 0.00001 0.00177 0.03390 0.03566 0.03369 D49 -3.11593 0.00003 0.00257 0.04218 0.04475 -3.07118 D50 2.07657 -0.00008 0.00052 0.02766 0.02817 2.10474 D51 -1.03738 -0.00006 0.00132 0.03593 0.03725 -1.00013 D52 -2.10044 0.00001 0.00102 0.04341 0.04443 -2.05601 D53 1.06880 0.00004 0.00182 0.05169 0.05351 1.12231 D54 1.01928 -0.00001 -0.00235 -0.00974 -0.01211 1.00718 D55 3.11566 -0.00001 -0.00259 -0.00948 -0.01208 3.10357 D56 -1.07344 -0.00001 -0.00203 -0.00892 -0.01096 -1.08440 D57 -1.12271 -0.00000 -0.00211 0.00881 0.00672 -1.11599 D58 0.97366 -0.00001 -0.00234 0.00906 0.00674 0.98041 D59 3.06775 -0.00001 -0.00179 0.00963 0.00787 3.07562 D60 3.09023 0.00001 -0.00237 -0.00284 -0.00521 3.08502 D61 -1.09658 0.00001 -0.00260 -0.00258 -0.00519 -1.10177 D62 0.99751 0.00001 -0.00204 -0.00202 -0.00407 0.99344 D63 2.27873 0.00004 -0.00642 -0.05651 -0.06291 2.21582 D64 -0.86766 0.00002 -0.00606 -0.02146 -0.02751 -0.89516 D65 -1.85563 -0.00000 -0.00683 -0.06954 -0.07640 -1.93203 D66 1.28116 -0.00002 -0.00647 -0.03450 -0.04100 1.24016 D67 0.22469 -0.00001 -0.00672 -0.05958 -0.06627 0.15842 D68 -2.92170 -0.00003 -0.00635 -0.02453 -0.03087 -2.95257 D69 -0.00800 0.00000 0.00060 -0.00006 0.00051 -0.00749 D70 -3.13970 0.00000 -0.00011 -0.01450 -0.01464 3.12884 D71 3.11585 -0.00001 0.00040 -0.00551 -0.00511 3.11074 D72 -0.01585 -0.00001 -0.00031 -0.01994 -0.02026 -0.03611 D73 3.00864 -0.00001 0.00069 0.00053 0.00125 3.00988 D74 -0.13472 -0.00000 0.00111 0.01327 0.01439 -0.12033 D75 -0.14335 -0.00001 0.00144 0.01573 0.01715 -0.12620 D76 2.99648 -0.00000 0.00186 0.02846 0.03030 3.02677 D77 3.13560 0.00000 0.00029 0.01339 0.01368 -3.13391 D78 -0.01668 -0.00000 0.00003 0.01207 0.01211 -0.00458 D79 -0.00425 -0.00000 -0.00012 0.00084 0.00071 -0.00354 D80 3.12665 -0.00001 -0.00038 -0.00047 -0.00086 3.12579 D81 -3.13683 -0.00000 -0.00037 -0.01632 -0.01669 3.12966 D82 -0.00210 0.00000 -0.00007 -0.00892 -0.00900 -0.01110 D83 0.00305 0.00000 0.00004 -0.00391 -0.00387 -0.00082 D84 3.13777 0.00001 0.00034 0.00349 0.00383 -3.14159 D85 0.00253 0.00000 0.00009 0.00284 0.00292 0.00545 D86 3.13926 0.00000 -0.00003 -0.00031 -0.00033 3.13893 D87 -3.12851 0.00001 0.00035 0.00414 0.00449 -3.12402 D88 0.00823 0.00000 0.00023 0.00100 0.00123 0.00946 D89 3.14060 -0.00001 0.00002 -0.00422 -0.00421 3.13639 D90 0.00046 -0.00000 0.00003 -0.00351 -0.00349 -0.00303 D91 0.00384 -0.00000 0.00013 -0.00109 -0.00096 0.00288 D92 -3.13630 0.00000 0.00014 -0.00038 -0.00024 -3.13654 D93 3.14140 0.00000 -0.00010 0.00120 0.00110 -3.14068 D94 0.00204 0.00000 -0.00023 -0.00149 -0.00172 0.00032 D95 -0.00165 0.00000 -0.00011 0.00049 0.00038 -0.00127 D96 -3.14101 -0.00000 -0.00024 -0.00220 -0.00244 3.13973 D97 -0.00014 -0.00000 0.00008 0.00325 0.00332 0.00319 D98 -3.13482 -0.00001 -0.00023 -0.00419 -0.00443 -3.13924 D99 3.13922 0.00000 0.00021 0.00595 0.00616 -3.13781 D100 0.00454 -0.00000 -0.00010 -0.00149 -0.00159 0.00295 D101 -3.11712 -0.00001 -0.00028 -0.00720 -0.00751 -3.12463 D102 0.02040 0.00001 0.00012 -0.00030 -0.00020 0.02020 D103 -0.00174 -0.00003 -0.00104 -0.01491 -0.01593 -0.01767 D104 3.13578 -0.00000 -0.00063 -0.00801 -0.00862 3.12716 D105 -0.00623 0.00010 0.00106 0.02602 0.02708 0.02085 D106 3.11676 -0.00001 0.00044 0.00424 0.00465 3.12141 D107 -3.12113 0.00013 0.00184 0.03405 0.03590 -3.08523 D108 0.00186 0.00002 0.00121 0.01226 0.01347 0.01533 D109 3.14081 0.00002 0.00036 0.00543 0.00580 -3.13658 D110 0.00031 0.00001 0.00026 0.00613 0.00639 0.00669 D111 0.00332 -0.00000 -0.00005 -0.00151 -0.00156 0.00176 D112 -3.13719 -0.00001 -0.00015 -0.00082 -0.00097 -3.13816 D113 -3.13938 0.00000 0.00033 0.00694 0.00727 -3.13211 D114 0.00029 -0.00002 -0.00002 -0.00136 -0.00138 -0.00108 D115 0.00112 0.00001 0.00043 0.00625 0.00668 0.00780 D116 3.14079 -0.00001 0.00008 -0.00206 -0.00197 3.13883 D117 -0.00102 -0.00001 -0.00028 -0.00908 -0.00937 -0.01039 D118 3.13721 -0.00004 -0.00044 -0.01306 -0.01351 3.12370 D119 -3.14068 0.00000 0.00007 -0.00068 -0.00060 -3.14127 D120 -0.00244 -0.00002 -0.00009 -0.00465 -0.00474 -0.00718 D121 3.12276 -0.00011 -0.00117 -0.02166 -0.02283 3.09993 D122 -0.00048 -0.00000 -0.00056 -0.00020 -0.00077 -0.00125 D123 -0.01555 -0.00008 -0.00102 -0.01778 -0.01879 -0.03434 D124 -3.13878 0.00002 -0.00040 0.00369 0.00327 -3.13551 Item Value Threshold Converged? Maximum Force 0.000465 0.000002 NO RMS Force 0.000069 0.000001 NO Maximum Displacement 1.498358 0.000006 NO RMS Displacement 0.198046 0.000004 NO Predicted change in Energy=-2.595386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.884660 8.171321 6.744216 2 9 0 -1.714990 11.027554 3.053204 3 9 0 2.430727 9.347860 -0.019429 4 8 0 1.170815 8.258521 4.456900 5 7 0 1.063420 11.246298 4.929519 6 7 0 2.387666 11.041008 5.147092 7 7 0 2.040961 13.001716 4.037898 8 7 0 -0.499743 7.249537 6.508912 9 7 0 3.554210 4.011437 12.096405 10 6 0 2.919007 12.122904 4.592643 11 6 0 0.882094 12.409825 4.269631 12 6 0 0.069088 10.254188 5.260657 13 6 0 0.055893 9.089139 4.237883 14 6 0 -1.269022 8.265012 4.392768 15 6 0 -1.255020 7.042555 3.476314 16 6 0 -1.438090 7.852266 5.825827 17 6 0 -2.152233 7.448281 8.113993 18 6 0 -0.881585 7.016868 7.812736 19 6 0 2.792209 4.515476 11.366178 20 6 0 0.052895 6.365639 8.732816 21 6 0 -0.235779 6.252181 10.103051 22 6 0 0.654535 5.644114 10.969113 23 6 0 1.870083 5.136233 10.478408 24 6 0 2.172065 5.245661 9.111825 25 6 0 1.270240 5.851984 8.254236 26 6 0 0.193759 9.630871 2.823751 27 6 0 1.263344 9.236645 2.017582 28 6 0 1.393187 9.750885 0.735684 29 6 0 0.493162 10.665709 0.207670 30 6 0 -0.566763 11.080425 1.005119 31 6 0 -0.693242 10.560967 2.283066 32 1 0 3.987684 12.286428 4.602396 33 1 0 -0.104116 12.768800 4.008986 34 1 0 1.008977 7.796201 5.297027 35 1 0 -2.107982 8.911262 4.117924 36 1 0 -2.694379 7.363705 9.044730 37 1 0 -1.162465 6.653957 10.499510 38 1 0 0.422619 5.564110 12.025707 39 1 0 3.111185 4.855094 8.733599 40 1 0 1.500326 5.935740 7.197780 41 1 0 1.986822 8.526585 2.397797 42 1 0 0.629514 11.047084 -0.797846 43 1 0 -1.291598 11.805103 0.652826 44 1 0 -0.896945 10.760307 5.290065 45 1 0 0.282070 9.857511 6.255742 46 1 0 -0.389887 6.413140 3.697862 47 1 0 -2.160331 6.448257 3.612301 48 1 0 -1.199082 7.346647 2.427883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.811419 0.000000 3 F 8.682423 5.426731 0.000000 4 O 4.656855 4.238606 4.776145 0.000000 5 N 5.323151 3.359757 5.474092 3.026832 0.000000 6 N 6.211548 4.606119 5.437052 3.114374 1.357612 7 N 7.410710 4.355928 5.473982 4.840518 2.198197 8 N 2.567661 5.262333 7.457201 2.831884 4.572971 9 N 9.349311 12.600390 13.286575 9.059819 10.483869 10 C 7.343488 5.004357 5.404673 4.243590 2.079694 11 C 6.186834 3.183585 5.492716 4.165544 1.349861 12 C 3.906905 2.941747 5.854748 2.417129 1.443132 13 C 3.971265 2.880441 4.881749 1.407461 2.479275 14 C 2.854535 3.102411 5.859026 2.440689 3.823147 15 C 3.822175 4.033709 5.578475 2.885273 5.015817 16 C 1.742928 4.224518 7.167395 2.974120 4.310495 17 C 1.713338 6.214013 9.527039 5.007342 5.908150 18 C 2.546921 6.279595 8.817468 4.125008 5.475771 19 C 8.182577 11.481617 12.373950 8.023554 9.472236 20 C 3.980484 7.557570 9.547226 4.807932 6.269535 21 C 4.688437 8.642488 10.915956 6.154911 7.307158 22 C 6.063203 9.861931 11.731183 7.036376 8.247930 23 C 6.764875 10.133808 11.325048 6.818813 8.292996 24 C 6.303612 9.232895 10.013727 5.634549 7.397865 25 C 4.992262 7.921417 9.056567 4.496783 6.339963 26 C 5.193938 2.376277 3.628745 2.346308 2.792879 27 C 6.378238 3.626340 2.350439 2.629745 3.543734 28 C 7.543040 4.081856 1.345033 4.015476 4.464668 29 C 7.769046 3.619936 2.354242 4.930489 4.791465 30 C 6.839062 2.348590 3.610599 4.785093 4.252755 31 C 5.514941 1.361905 4.065992 3.674442 3.249500 32 H 8.291598 6.041957 5.693906 4.917311 3.120929 33 H 6.029073 2.557416 5.861431 4.708364 2.128035 34 H 4.170789 4.785015 5.717842 0.972494 3.470043 35 H 2.836926 2.401408 6.156962 3.360281 4.021054 36 H 2.445571 7.090936 10.600121 6.065361 6.791947 37 H 4.401202 8.653386 11.437492 6.673227 7.554400 38 H 6.754983 10.720279 12.784152 8.068859 9.113384 39 H 7.134785 9.677712 9.862224 5.799871 7.714393 40 H 4.942837 7.310426 8.037183 3.607812 5.791193 41 H 6.538265 4.515287 2.591240 2.231060 3.828724 42 H 8.803529 4.508622 2.595701 5.973395 5.747232 43 H 7.269611 2.558449 4.510617 5.754364 4.914110 44 H 3.573291 2.396699 6.423327 3.350929 2.051636 45 H 3.620776 3.951392 6.652386 2.565632 2.073187 46 H 4.312234 4.843995 5.512413 2.533251 5.195045 47 H 3.647258 4.634746 6.532608 3.884190 5.928644 48 H 4.706590 3.769119 4.813492 3.250360 5.156004 6 7 8 9 10 6 N 0.000000 7 N 2.279230 0.000000 8 N 4.956505 6.756379 0.000000 9 N 9.953324 12.167768 7.624953 0.000000 10 C 1.326738 1.360521 6.253771 11.068235 0.000000 11 C 2.215930 1.321745 5.792445 11.786921 2.082229 12 C 2.451079 3.596156 3.302974 9.891687 3.472806 13 C 3.173897 4.391896 2.974969 9.988876 4.186527 14 C 4.652583 5.789498 2.470029 10.035063 5.697619 15 C 5.661121 6.833043 3.132082 10.325809 6.669231 16 C 5.026447 6.466632 1.307816 8.887924 6.224418 17 C 6.505450 8.064619 2.312252 7.761121 7.743997 18 C 5.829869 7.655658 1.378367 6.859935 7.133380 19 C 9.023484 11.237630 6.473412 1.169587 10.186747 20 C 6.337796 8.368524 2.456101 5.395850 7.648642 21 C 7.374067 9.355526 3.739282 4.833054 8.647697 22 C 8.125648 10.202855 4.878845 3.513479 9.368134 23 C 7.972277 10.167360 5.083210 2.592174 9.195436 24 C 7.025072 9.269213 4.234292 3.513027 8.263013 25 C 6.150525 8.336077 2.851692 4.833880 7.446484 26 C 3.492797 4.030993 4.442085 11.351335 4.094653 27 C 3.783339 4.343055 5.218153 11.581603 4.207451 28 C 4.702545 4.678903 6.570395 12.910355 4.778152 29 C 5.303573 4.745867 7.236142 13.963931 5.218824 30 C 5.087843 4.437266 6.706112 13.782947 5.109567 31 C 4.233802 4.063565 5.372224 12.539490 4.563128 32 H 2.099480 2.149424 7.010141 11.172445 1.081159 33 H 3.238754 2.157879 6.071937 12.469207 3.145967 34 H 3.528745 5.454153 2.010906 8.187442 4.781708 35 H 5.079947 5.826831 3.326347 10.941886 5.984198 36 H 7.385211 8.903875 3.355567 7.719798 8.601230 37 H 7.778048 9.607727 4.088861 5.637376 9.025457 38 H 9.009616 11.033681 5.841784 3.496091 10.222532 39 H 7.186936 9.463744 4.870461 3.495210 8.366930 40 H 5.572832 7.759198 2.490156 5.649594 6.861515 41 H 3.747216 4.766515 4.971431 10.812320 4.315070 42 H 6.199470 5.403443 8.311757 14.977179 5.954540 43 H 5.858264 4.898627 7.461499 14.668967 5.775149 44 H 3.299683 3.901683 3.737494 10.568173 4.111515 45 H 2.657688 4.230669 2.734384 8.888016 3.853744 46 H 5.588581 7.030930 2.934899 9.584342 6.659641 47 H 6.643284 7.796141 3.433650 10.515421 7.678695 48 H 5.822986 6.713407 4.141655 11.278197 6.667643 11 12 13 14 15 11 C 0.000000 12 C 2.507963 0.000000 13 C 3.422071 1.550348 0.000000 14 C 4.671395 2.549626 1.567984 0.000000 15 C 5.831311 3.905346 2.546956 1.527902 0.000000 16 C 5.345684 2.891406 2.506672 1.500867 2.491858 17 C 6.971598 4.576998 4.753153 3.910835 4.741063 18 C 6.689405 4.230500 4.237068 3.661169 4.352548 19 C 10.785650 8.810538 8.900472 8.898374 9.220419 20 C 7.559086 5.213153 5.255653 4.918445 5.458908 21 C 8.555408 6.289498 6.521779 6.142183 6.751088 22 C 9.524163 7.360842 7.585251 7.336041 7.857740 23 C 9.614062 7.527415 7.606635 7.528496 7.901244 24 C 8.742774 6.658779 6.557881 6.574728 6.836133 25 C 7.683294 5.457442 5.299518 5.213587 5.533799 26 C 3.207329 2.518448 1.520609 2.543052 3.037134 27 C 3.909750 3.602662 2.531686 3.605337 3.644735 28 C 4.451961 4.741512 3.806792 4.761243 4.675372 29 C 4.437650 5.087422 4.349643 5.136505 5.183379 30 C 3.810974 4.381390 3.847556 4.460480 4.783816 31 C 3.137897 3.088901 2.559061 3.170769 3.757481 32 H 3.125804 4.463037 5.080798 6.621834 7.500147 33 H 1.081392 2.814242 3.690245 4.667805 5.864999 34 H 4.728336 2.631808 1.924017 2.495345 3.001442 35 H 4.604727 2.801593 2.174485 1.094090 2.152040 36 H 7.813838 5.505529 5.800595 4.948207 5.760395 37 H 8.724771 6.474872 6.828065 6.316578 7.034547 38 H 10.355271 8.239400 8.556314 8.271534 8.836990 39 H 9.053718 7.103935 6.890095 7.046741 7.175498 40 H 7.132323 4.944681 4.559747 4.578524 4.760911 41 H 4.450139 3.854644 2.725962 3.827381 3.724927 42 H 5.253588 6.135815 5.433338 6.187636 6.152736 43 H 4.262851 5.048654 4.695192 5.149750 5.536722 44 H 2.631952 1.090981 2.192667 2.677701 4.152059 45 H 3.289220 1.092203 2.171015 2.900450 4.244036 46 H 6.156710 4.172126 2.766100 2.164532 1.092566 47 H 6.725230 4.708768 3.503891 2.168907 1.091453 48 H 5.775733 4.252841 2.808441 2.170036 1.093073 16 17 18 19 20 16 C 0.000000 17 C 2.430825 0.000000 18 C 2.226072 1.375289 0.000000 19 C 7.728201 6.604964 5.690401 0.000000 20 C 3.589385 2.533308 1.464206 4.226290 0.000000 21 C 4.722338 3.009951 2.499471 3.712188 1.404902 22 C 5.975652 4.391432 3.769195 2.449721 2.425612 23 C 6.321974 5.207211 4.267818 1.422600 2.803694 24 C 5.534021 4.954468 3.761593 2.449461 2.426700 25 C 4.151307 3.779042 2.486409 3.713062 1.405279 26 C 3.852120 6.184986 5.734053 10.290397 6.752677 27 C 4.870008 7.213227 6.565969 10.584097 7.402853 28 C 6.126209 8.503613 7.920487 11.932065 8.786945 29 C 6.573346 8.936437 8.546403 12.946941 9.558376 30 C 5.866809 8.138936 7.934435 12.717420 9.073615 31 C 4.521395 6.768839 6.570644 11.454224 7.730251 32 H 7.113198 8.569572 7.860301 10.371383 8.221841 33 H 5.408577 7.025226 6.939575 11.429538 7.958625 34 H 2.504178 4.248482 3.241972 7.125845 3.842558 35 H 2.118291 4.255683 4.329482 9.791424 5.696211 36 H 3.489741 1.080438 2.219082 6.603346 2.939548 37 H 4.832725 2.702088 2.725684 4.578609 2.163663 38 H 6.865596 5.047917 4.643336 2.673867 3.409145 39 H 6.175280 5.900178 4.632868 2.673492 3.410994 40 H 3.766910 4.058129 2.687100 4.589298 2.153184 41 H 4.892455 7.139287 6.310988 9.857459 6.967225 42 H 7.639037 10.005518 9.626432 13.975072 10.634000 43 H 6.512013 8.682834 8.623203 13.586465 9.832684 44 H 3.006090 4.529882 4.514138 9.461866 5.662847 45 H 2.676711 3.896578 3.442031 7.807348 4.287376 46 H 2.774535 4.866169 4.187893 8.516451 5.054609 47 H 2.718928 4.611436 4.427433 9.401377 5.578967 48 H 3.443660 5.766340 5.404276 10.190145 6.502462 21 22 23 24 25 21 C 0.000000 22 C 1.382920 0.000000 23 C 2.412651 1.405806 0.000000 24 C 2.791652 2.431292 1.403823 0.000000 25 C 2.417927 2.791570 2.412272 1.384332 0.000000 26 C 8.036683 9.080390 9.033583 7.917300 6.702907 27 C 8.748098 9.664721 9.421629 8.190360 7.095902 28 C 10.131240 11.051436 10.790881 9.542716 8.470251 29 C 10.859519 11.876494 11.745598 10.558390 9.408667 30 C 10.305041 11.416051 11.446172 10.356849 9.124739 31 C 8.940195 10.071711 10.156870 9.115613 7.853957 32 H 9.192768 9.785975 9.494053 8.555922 7.881782 33 H 8.923077 9.988998 10.198381 9.371104 8.231242 34 H 5.199162 6.076979 5.887584 4.733995 3.548707 35 H 6.811579 8.077409 8.398309 7.529573 6.154725 36 H 2.898318 4.227939 5.277440 5.307814 4.316062 37 H 1.085058 2.131150 3.391206 3.876604 3.406240 38 H 2.145585 1.084701 2.161565 3.413602 3.876252 39 H 3.876779 3.413972 2.159567 1.085147 2.147710 40 H 3.399235 3.875998 3.396830 2.142664 1.084460 41 H 8.335695 9.140628 8.763811 7.475088 6.478028 42 H 11.940243 12.948129 12.791837 11.586093 10.456566 43 H 11.011651 12.172551 12.288699 11.250684 9.989197 44 H 6.627607 7.799622 8.136680 7.378074 6.129815 45 H 5.297958 6.333034 6.530173 5.744427 4.584179 46 H 6.409065 7.386021 7.260424 6.102262 4.881748 47 H 6.772901 7.917878 8.069019 7.103566 5.802750 48 H 7.812427 8.904332 8.894755 7.775207 6.502150 26 27 28 29 30 26 C 0.000000 27 C 1.396186 0.000000 28 C 2.411027 1.387287 0.000000 29 C 2.829206 2.431293 1.387713 0.000000 30 C 2.446839 2.788171 2.383627 1.389732 0.000000 31 C 1.394342 2.377507 2.720995 2.392863 1.385273 32 H 4.960789 4.837816 5.302062 5.843974 5.927717 33 H 3.367508 4.279223 4.697258 4.385172 3.476761 34 H 3.185544 3.590869 4.977374 5.865295 5.629348 35 H 2.736921 3.985368 4.939909 5.013394 4.095141 36 H 7.223709 8.279631 9.562796 9.957775 9.109122 37 H 8.343779 9.192276 10.557207 11.169477 10.492471 38 H 10.063147 10.693778 12.080385 12.872345 12.363736 39 H 8.139148 8.229058 9.533464 10.644658 10.583546 40 H 5.873095 6.147079 7.505031 8.499918 8.312020 41 H 2.148479 1.082667 2.148007 3.406395 3.870717 42 H 3.912992 3.406768 2.148265 1.084021 2.163995 43 H 3.412694 3.871339 3.381531 2.163736 1.083815 44 H 2.923690 4.206844 5.196732 5.269923 4.309554 45 H 3.440600 4.394357 5.631784 6.105482 5.457570 46 H 3.385042 3.678138 4.805662 5.571854 5.391261 47 H 4.036407 4.694655 5.640014 6.034852 5.549219 48 H 2.704514 3.131131 3.919662 4.336958 4.045390 31 32 33 34 35 31 C 0.000000 32 H 5.501597 0.000000 33 H 2.863633 4.162648 0.000000 34 H 4.430061 5.432987 5.255927 0.000000 35 H 2.844244 6.984526 4.348328 3.514125 0.000000 36 H 7.742554 9.413687 7.828362 5.286509 5.197327 37 H 9.110151 9.644932 8.979884 5.752018 6.834769 38 H 11.006033 10.630371 10.791331 7.113451 8.952117 39 H 9.414883 8.547503 9.761500 4.987927 8.062050 40 H 7.096398 7.297547 7.709303 2.704737 5.599922 41 H 3.366692 4.795845 4.996433 3.145660 4.458053 42 H 3.387922 6.478881 5.158309 6.918071 6.018340 43 H 2.136255 6.610718 3.688175 6.552293 4.587778 44 H 3.020476 5.163480 2.510735 3.523990 2.501898 45 H 4.150691 4.729140 3.697656 2.386739 3.343352 46 H 4.392965 7.380841 6.369684 2.535154 3.060868 47 H 4.564383 8.535959 6.658426 3.834027 2.514912 48 H 3.257099 7.485485 5.753136 3.648233 2.475955 36 37 38 39 40 36 H 0.000000 37 H 2.228651 0.000000 38 H 4.673376 2.455511 0.000000 39 H 6.332022 4.961697 4.309184 0.000000 40 H 4.800610 4.302059 4.960689 2.474147 0.000000 41 H 8.212652 8.891710 10.194098 7.408537 5.476220 42 H 11.022334 12.253204 13.948094 11.633911 9.529647 43 H 9.597805 11.113423 13.085524 11.531956 9.223919 44 H 5.372633 6.638594 8.608750 7.924302 5.715131 45 H 4.780876 5.509901 7.193437 6.258422 4.213296 46 H 5.899428 6.849619 8.410352 6.328006 4.006275 47 H 5.534847 6.962162 8.845266 7.520288 5.149634 48 H 6.783721 8.101378 9.895735 8.034195 5.659450 41 42 43 44 45 41 H 0.000000 42 H 4.290377 0.000000 43 H 4.953952 2.523829 0.000000 44 H 4.655195 6.282912 4.769836 0.000000 45 H 4.422814 7.161627 6.136955 1.771341 0.000000 46 H 3.435922 6.536360 6.257682 4.657260 4.342576 47 H 4.795137 6.955705 6.181342 4.796333 4.957430 48 H 3.397520 5.238542 4.799710 4.465024 4.811523 46 47 48 46 H 0.000000 47 H 1.772857 0.000000 48 H 1.771744 1.770297 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2455312 0.0699234 0.0650174 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3134.1354522654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= 0.007783 -0.002763 0.017023 Rot= 0.999999 0.000869 0.001203 0.000524 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= 39226368. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1103 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1216 316. Error on total polarization charges = 0.00990 SCF Done: E(RM06L) = -1795.28833937 A.U. after 14 cycles NFock= 14 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 0.000455536 -0.000198688 -0.000023617 2 9 -0.000122716 -0.002069366 0.000693251 3 9 0.001611029 -0.000614360 -0.001110492 4 8 0.002311460 -0.000991823 0.000243329 5 7 -0.000294949 0.003840439 0.003232794 6 7 0.000000424 0.000066892 -0.000903972 7 7 0.001554024 -0.000154265 0.000554237 8 7 -0.000467441 0.000614995 -0.000023656 9 7 -0.000510051 -0.000023056 -0.000345195 10 6 0.000664759 0.000788286 -0.000216852 11 6 -0.000864501 -0.001429237 0.001200357 12 6 -0.000567915 -0.000931424 -0.001489249 13 6 -0.001600896 0.000095418 -0.001390716 14 6 0.001617517 0.000132193 -0.000263115 15 6 -0.000155683 0.000110911 0.000517713 16 6 0.000249244 -0.000078634 -0.000186541 17 6 -0.000264738 -0.000223524 -0.000813561 18 6 0.000677090 -0.000511228 0.000644049 19 6 0.001204479 -0.000121853 0.000828984 20 6 0.000580347 0.000007313 -0.000146813 21 6 0.000202011 -0.000061887 -0.001005705 22 6 0.000946424 -0.000285516 -0.000571044 23 6 -0.000867252 0.000015564 0.000038491 24 6 -0.000223393 -0.000099476 0.000584814 25 6 -0.001295207 0.000828622 0.000438124 26 6 -0.000267811 -0.001080431 -0.001000481 27 6 -0.000287390 -0.000957913 -0.001089042 28 6 -0.002776390 0.001247319 0.001970866 29 6 0.001478288 -0.000450894 -0.000858718 30 6 -0.000301991 -0.000233476 0.000515316 31 6 -0.000919366 0.000707342 0.000071661 32 1 0.000277914 0.000051727 -0.000155234 33 1 0.000388420 0.000723024 -0.000817234 34 1 -0.000589464 -0.000602228 0.001107439 35 1 0.000121309 0.001194431 -0.000142752 36 1 -0.000049272 0.000170059 -0.000032235 37 1 -0.000190315 0.000024101 0.000110795 38 1 0.000179413 -0.000109191 -0.000029930 39 1 -0.000247278 -0.000033246 0.000161625 40 1 -0.000017287 -0.000118185 -0.000007401 41 1 -0.000045553 0.000157040 -0.000251218 42 1 -0.000193655 0.000047566 0.000108049 43 1 -0.000035680 0.000059262 -0.000081409 44 1 -0.000826286 0.000350858 -0.000148066 45 1 0.000196228 0.000271731 0.000152248 46 1 -0.000332063 -0.000018885 -0.000074232 47 1 -0.000464034 -0.000270512 -0.000072158 48 1 0.000062661 0.000164207 0.000076498 ------------------------------------------------------------------- Cartesian Forces: Max 0.003840439 RMS 0.000839197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007031846 RMS 0.001017378 Search for a local minimum. Step number 15 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 13 DE= 6.70D-04 DEPred=-2.60D-04 R=-2.58D+00 Trust test=-2.58D+00 RLast= 3.94D-01 DXMaxT set to 1.31D-01 ITU= -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00084 0.00391 0.00637 0.00839 Eigenvalues --- 0.00981 0.01151 0.01269 0.01402 0.01589 Eigenvalues --- 0.01703 0.01812 0.01863 0.01925 0.02040 Eigenvalues --- 0.02054 0.02101 0.02127 0.02134 0.02171 Eigenvalues --- 0.02177 0.02185 0.02189 0.02204 0.02209 Eigenvalues --- 0.02218 0.02229 0.02238 0.02240 0.02252 Eigenvalues --- 0.02256 0.02343 0.02434 0.02487 0.02549 Eigenvalues --- 0.02835 0.02918 0.03989 0.04644 0.04992 Eigenvalues --- 0.05182 0.05545 0.05622 0.05921 0.05974 Eigenvalues --- 0.06395 0.07241 0.08095 0.09517 0.12456 Eigenvalues --- 0.13864 0.15916 0.15950 0.15996 0.15998 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16013 0.16019 0.16124 0.16224 0.17973 Eigenvalues --- 0.18456 0.18965 0.20307 0.21908 0.22054 Eigenvalues --- 0.22428 0.22623 0.23207 0.23391 0.23687 Eigenvalues --- 0.23892 0.24413 0.24751 0.24916 0.24979 Eigenvalues --- 0.24997 0.25117 0.25301 0.25945 0.27159 Eigenvalues --- 0.28095 0.29302 0.29560 0.29725 0.30056 Eigenvalues --- 0.31709 0.32340 0.33600 0.34297 0.34462 Eigenvalues --- 0.34530 0.34585 0.34700 0.34931 0.35211 Eigenvalues --- 0.35389 0.35436 0.35460 0.35520 0.35545 Eigenvalues --- 0.35625 0.35751 0.35936 0.36175 0.36571 Eigenvalues --- 0.37992 0.40020 0.41430 0.41980 0.42295 Eigenvalues --- 0.43144 0.43627 0.44836 0.45185 0.46422 Eigenvalues --- 0.46678 0.46704 0.46938 0.47179 0.47487 Eigenvalues --- 0.47826 0.48091 0.49013 0.50527 0.51544 Eigenvalues --- 0.53116 0.53558 0.55001 0.58620 0.62024 Eigenvalues --- 0.64211 0.99581 1.22584 RFO step: Lambda=-2.20080932D-04 EMin= 2.43063852D-05 Quartic linear search produced a step of -0.87716. Maximum step size ( 0.131) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.09780553 RMS(Int)= 0.00255687 Iteration 2 RMS(Cart)= 0.00835688 RMS(Int)= 0.00024040 Iteration 3 RMS(Cart)= 0.00003625 RMS(Int)= 0.00023945 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29366 -0.00058 -0.00108 0.01294 0.01184 3.30549 R2 3.23774 -0.00048 -0.00120 -0.00894 -0.01014 3.22759 R3 2.57363 -0.00023 -0.00168 -0.00078 -0.00245 2.57117 R4 2.54174 0.00205 0.00326 0.00819 0.01145 2.55319 R5 2.65972 0.00252 0.00310 0.00445 0.00755 2.66727 R6 1.83775 0.00134 0.00217 -0.00101 0.00115 1.83890 R7 2.56552 0.00095 0.00166 0.00387 0.00577 2.57128 R8 2.55087 -0.00004 -0.00047 -0.00245 -0.00265 2.54822 R9 2.72712 0.00320 0.00420 0.01204 0.01623 2.74336 R10 2.50717 0.00006 -0.00013 -0.00016 -0.00044 2.50673 R11 2.57101 -0.00105 -0.00177 0.00311 0.00103 2.57204 R12 2.49774 0.00173 0.00211 0.00959 0.01164 2.50938 R13 2.47141 -0.00001 -0.00049 0.00123 0.00073 2.47215 R14 2.60474 0.00037 0.00069 0.00385 0.00456 2.60930 R15 2.21020 -0.00054 -0.00046 0.00421 0.00374 2.21394 R16 2.04309 0.00028 0.00056 0.00022 0.00078 2.04387 R17 2.04353 0.00008 0.00061 -0.00348 -0.00288 2.04066 R18 2.92973 0.00363 0.00188 0.02761 0.02948 2.95922 R19 2.06166 0.00089 0.00143 -0.00911 -0.00768 2.05397 R20 2.06396 0.00008 0.00074 -0.00413 -0.00339 2.06057 R21 2.96306 -0.00162 -0.00470 0.02769 0.02299 2.98605 R22 2.87353 -0.00034 -0.00114 -0.00273 -0.00388 2.86966 R23 2.88732 -0.00027 -0.00019 -0.00800 -0.00818 2.87913 R24 2.83623 -0.00035 -0.00110 0.00720 0.00609 2.84232 R25 2.06753 0.00065 0.00041 -0.00628 -0.00587 2.06166 R26 2.06465 -0.00027 -0.00010 -0.00053 -0.00063 2.06402 R27 2.06255 0.00052 0.00099 -0.00304 -0.00205 2.06050 R28 2.06561 -0.00002 -0.00003 0.00139 0.00136 2.06697 R29 2.59892 0.00007 0.00015 -0.00094 -0.00078 2.59814 R30 2.04173 -0.00002 0.00008 0.00048 0.00056 2.04229 R31 2.76695 -0.00014 -0.00083 -0.00065 -0.00148 2.76547 R32 2.68832 0.00081 0.00152 -0.00987 -0.00835 2.67998 R33 2.65488 -0.00056 -0.00085 0.00667 0.00582 2.66070 R34 2.65559 -0.00136 -0.00214 0.00904 0.00691 2.66250 R35 2.61334 0.00054 0.00055 -0.00196 -0.00141 2.61193 R36 2.05046 0.00021 0.00054 -0.00404 -0.00350 2.04696 R37 2.65659 -0.00109 -0.00157 0.00752 0.00595 2.66253 R38 2.04979 -0.00006 0.00003 -0.00134 -0.00131 2.04847 R39 2.65284 -0.00054 -0.00077 0.00568 0.00491 2.65775 R40 2.61601 0.00047 0.00053 -0.00326 -0.00274 2.61327 R41 2.05063 -0.00026 -0.00037 -0.00024 -0.00060 2.05003 R42 2.04933 -0.00001 0.00013 -0.00060 -0.00048 2.04886 R43 2.63841 -0.00010 -0.00053 0.00139 0.00087 2.63928 R44 2.63492 -0.00106 0.00102 -0.00207 -0.00104 2.63388 R45 2.62159 -0.00033 -0.00073 0.00030 -0.00041 2.62118 R46 2.04594 -0.00022 -0.00019 0.00318 0.00299 2.04893 R47 2.62240 -0.00036 -0.00120 0.00298 0.00178 2.62417 R48 2.62621 0.00081 0.00150 -0.00218 -0.00070 2.62551 R49 2.04850 -0.00011 -0.00035 0.00077 0.00042 2.04893 R50 2.61779 -0.00017 -0.00018 0.00030 0.00011 2.61790 R51 2.04811 0.00009 0.00019 -0.00207 -0.00188 2.04623 A1 1.56001 0.00010 0.00014 0.00425 0.00432 1.56433 A2 1.85788 -0.00061 -0.00084 -0.02194 -0.02277 1.83511 A3 1.91741 -0.00110 -0.00241 -0.00179 -0.00511 1.91230 A4 2.13099 -0.00175 -0.00615 -0.00363 -0.01164 2.11935 A5 2.22962 0.00285 0.00903 -0.00503 0.00195 2.23158 A6 1.77252 0.00138 0.00343 0.00831 0.01227 1.78480 A7 1.77736 0.00073 0.00243 0.00581 0.00812 1.78548 A8 1.95314 0.00017 0.00038 -0.00528 -0.00489 1.94825 A9 2.02491 -0.00089 -0.00311 -0.00912 -0.01234 2.01257 A10 2.11231 0.00053 0.00172 0.00519 0.00696 2.11927 A11 2.14588 0.00036 0.00144 0.00384 0.00534 2.15122 A12 1.93256 -0.00012 -0.00039 -0.00327 -0.00322 1.92934 A13 2.12524 0.00117 0.00789 -0.00869 -0.00103 2.12420 A14 2.22520 -0.00105 -0.00744 0.01206 0.00439 2.22959 A15 1.95100 0.00703 0.01397 0.02310 0.03665 1.98765 A16 1.87272 -0.00134 0.00488 -0.02276 -0.01754 1.85518 A17 1.90115 -0.00323 -0.01322 0.02806 0.01401 1.91516 A18 1.93785 -0.00178 -0.00425 -0.01511 -0.01908 1.91877 A19 1.90686 -0.00179 -0.00062 0.01005 0.00851 1.91537 A20 1.89294 0.00095 -0.00138 -0.02440 -0.02574 1.86720 A21 1.91143 -0.00091 0.00397 0.03793 0.04184 1.95327 A22 1.92175 0.00123 0.00323 -0.00782 -0.00436 1.91740 A23 1.85787 0.00118 0.00747 -0.00333 0.00372 1.86159 A24 1.91452 -0.00091 -0.00884 -0.01574 -0.02462 1.88990 A25 1.92306 0.00267 0.00234 0.00227 0.00398 1.92703 A26 1.93448 -0.00317 -0.00763 -0.01208 -0.01984 1.91464 A27 1.93214 0.00106 0.00523 0.00233 0.00724 1.93938 A28 1.91139 0.00092 0.00855 0.00257 0.01081 1.92220 A29 1.88880 -0.00127 -0.00690 -0.00496 -0.01181 1.87699 A30 1.93234 -0.00125 -0.00533 0.02403 0.01854 1.95088 A31 1.90598 0.00018 -0.00034 -0.01074 -0.01097 1.89501 A32 1.89222 0.00034 -0.00145 -0.01433 -0.01566 1.87656 A33 1.92469 0.00028 0.00036 0.01110 0.01148 1.93616 A34 1.93191 0.00011 0.00030 -0.00930 -0.00903 1.92288 A35 1.93179 -0.00033 -0.00011 -0.00495 -0.00511 1.92668 A36 1.89425 -0.00014 -0.00037 0.00153 0.00119 1.89544 A37 1.89045 0.00003 0.00027 0.00645 0.00670 1.89716 A38 1.88960 0.00005 -0.00048 -0.00467 -0.00524 1.88437 A39 1.98738 -0.00002 0.00002 -0.00379 -0.00378 1.98360 A40 2.14870 -0.00082 -0.00357 -0.01823 -0.02179 2.12691 A41 2.14674 0.00086 0.00384 0.02201 0.02587 2.17261 A42 1.93073 0.00031 0.00063 -0.00415 -0.00353 1.92721 A43 2.10277 -0.00029 -0.00082 0.00176 0.00094 2.10371 A44 2.24945 -0.00002 0.00023 0.00236 0.00259 2.25204 A45 1.99347 -0.00056 -0.00115 0.00897 0.00774 2.00121 A46 2.08595 0.00064 0.00140 -0.00262 -0.00133 2.08462 A47 2.20375 -0.00008 -0.00025 -0.00627 -0.00662 2.19713 A48 2.11490 0.00022 0.00077 -0.00309 -0.00236 2.11254 A49 2.09605 0.00019 0.00024 -0.00343 -0.00323 2.09282 A50 2.07217 -0.00042 -0.00096 0.00661 0.00563 2.07780 A51 2.11067 0.00020 0.00036 -0.00371 -0.00335 2.10732 A52 2.09664 -0.00005 0.00032 0.00501 0.00531 2.10196 A53 2.07581 -0.00014 -0.00068 -0.00121 -0.00191 2.07390 A54 2.09084 0.00030 0.00102 -0.00738 -0.00635 2.08448 A55 2.09996 0.00006 0.00023 -0.00497 -0.00474 2.09522 A56 2.09236 -0.00036 -0.00124 0.01238 0.01113 2.10348 A57 2.09473 0.00039 0.00110 -0.00707 -0.00597 2.08876 A58 2.09679 0.00027 0.00082 -0.00805 -0.00723 2.08956 A59 2.09167 -0.00066 -0.00193 0.01512 0.01320 2.10487 A60 2.09101 0.00040 0.00118 -0.01122 -0.01004 2.08098 A61 2.09141 -0.00030 -0.00076 0.01203 0.01126 2.10267 A62 2.10076 -0.00010 -0.00043 -0.00080 -0.00124 2.09952 A63 2.10999 0.00019 0.00033 0.00059 0.00092 2.11091 A64 2.07982 -0.00005 0.00030 0.00373 0.00400 2.08382 A65 2.09337 -0.00013 -0.00064 -0.00431 -0.00498 2.08839 A66 2.10115 0.00392 0.00508 0.01161 0.01641 2.11756 A67 2.14193 -0.00456 -0.00654 -0.00780 -0.01460 2.12733 A68 2.03956 0.00067 0.00177 -0.00280 -0.00130 2.03825 A69 2.09506 -0.00079 -0.00197 -0.00013 -0.00209 2.09297 A70 2.08786 0.00060 0.00126 0.00260 0.00386 2.09172 A71 2.10026 0.00019 0.00071 -0.00248 -0.00177 2.09849 A72 2.07132 -0.00039 -0.00122 -0.00277 -0.00398 2.06734 A73 2.07626 -0.00029 -0.00099 0.00340 0.00242 2.07868 A74 2.13560 0.00068 0.00221 -0.00064 0.00154 2.13714 A75 2.06354 -0.00031 -0.00083 0.00251 0.00163 2.06517 A76 2.09819 0.00036 0.00161 0.00019 0.00181 2.10000 A77 2.12140 -0.00004 -0.00074 -0.00267 -0.00339 2.11801 A78 2.07955 -0.00037 0.00008 -0.00511 -0.00508 2.07447 A79 2.12126 0.00013 -0.00051 -0.00176 -0.00225 2.11901 A80 2.08235 0.00024 0.00045 0.00687 0.00734 2.08969 A81 2.07888 -0.00224 -0.00169 -0.01039 -0.01203 2.06685 A82 2.05071 0.00212 0.00322 0.00364 0.00690 2.05761 A83 2.15290 0.00015 -0.00111 0.00646 0.00535 2.15824 A84 3.14252 -0.00011 0.00354 0.01783 0.02136 3.16388 A85 3.13381 0.00053 0.00705 -0.01022 -0.00317 3.13064 D1 0.00328 -0.00020 -0.00288 -0.01259 -0.01552 -0.01224 D2 -3.11025 -0.00061 -0.02019 -0.01260 -0.03260 3.14034 D3 0.00243 0.00007 0.00153 0.01274 0.01430 0.01673 D4 -3.11806 0.00010 -0.00020 0.01448 0.01426 -3.10380 D5 1.22564 -0.00133 0.01176 -0.10554 -0.09382 1.13183 D6 -0.88094 -0.00040 0.01815 -0.10527 -0.08721 -0.96815 D7 -2.97888 0.00203 0.02105 -0.08444 -0.06326 -3.04214 D8 0.00292 0.00014 0.00467 0.00999 0.01464 0.01756 D9 3.04330 0.00028 0.01002 -0.09239 -0.08167 2.96163 D10 -0.00426 -0.00019 -0.00515 -0.01531 -0.02035 -0.02461 D11 -3.12664 -0.00029 -0.00884 -0.02048 -0.02931 3.12724 D12 -3.03738 0.00001 -0.00977 0.09428 0.08490 -2.95249 D13 0.12342 -0.00008 -0.01346 0.08911 0.07594 0.19936 D14 -1.31795 0.00064 -0.04139 0.23160 0.18978 -1.12817 D15 2.83674 -0.00060 -0.04818 0.25126 0.20300 3.03974 D16 0.79092 0.00072 -0.04226 0.27772 0.23561 1.02653 D17 1.70317 0.00049 -0.03592 0.10996 0.07385 1.77702 D18 -0.42533 -0.00074 -0.04271 0.12962 0.08708 -0.33825 D19 -2.47115 0.00058 -0.03678 0.15608 0.11968 -2.35146 D20 -0.00079 -0.00004 -0.00290 -0.00189 -0.00469 -0.00549 D21 3.12686 0.00005 0.00107 -0.00855 -0.00748 3.11938 D22 -0.00163 -0.00007 -0.00003 -0.00683 -0.00694 -0.00857 D23 -3.12898 -0.00017 -0.00408 -0.00003 -0.00411 -3.13309 D24 0.00344 0.00016 0.00310 0.01292 0.01611 0.01955 D25 3.12445 0.00029 0.00722 0.01816 0.02567 -3.13307 D26 -0.00805 0.00026 0.00338 0.00871 0.01203 0.00399 D27 3.10552 0.00064 0.02063 0.00799 0.02875 3.13427 D28 0.01009 -0.00021 -0.00219 0.00153 -0.00062 0.00946 D29 -3.12663 -0.00042 -0.01180 -0.01529 -0.02720 3.12935 D30 1.30683 -0.00079 -0.10157 0.08559 -0.01559 1.29124 D31 -2.86538 -0.00042 -0.10066 0.08995 -0.01062 -2.87600 D32 -0.73113 -0.00324 -0.11443 0.06592 -0.04845 -0.77957 D33 -2.88573 0.00102 -0.08880 0.06193 -0.02673 -2.91246 D34 -0.77476 0.00139 -0.08790 0.06629 -0.02176 -0.79652 D35 1.35950 -0.00143 -0.10167 0.04226 -0.05959 1.29991 D36 -0.79872 -0.00006 -0.09352 0.02881 -0.06462 -0.86334 D37 1.31226 0.00031 -0.09261 0.03316 -0.05966 1.25260 D38 -2.83667 -0.00251 -0.10638 0.00914 -0.09748 -2.93416 D39 -0.95463 -0.00054 -0.03544 -0.02075 -0.05617 -1.01080 D40 1.18082 -0.00080 -0.03286 0.01269 -0.02015 1.16067 D41 -3.04282 -0.00061 -0.03382 -0.00592 -0.03972 -3.08254 D42 -3.05936 0.00039 -0.03675 -0.05276 -0.08941 3.13442 D43 -0.92391 0.00013 -0.03416 -0.01931 -0.05338 -0.97729 D44 1.13564 0.00032 -0.03512 -0.03793 -0.07296 1.06268 D45 1.09639 -0.00027 -0.02893 -0.03709 -0.06613 1.03026 D46 -3.05135 -0.00052 -0.02634 -0.00365 -0.03010 -3.08145 D47 -0.99180 -0.00034 -0.02730 -0.02226 -0.04968 -1.04148 D48 0.03369 -0.00054 -0.01552 0.08939 0.07397 0.10766 D49 -3.07118 -0.00118 -0.02866 0.05570 0.02711 -3.04407 D50 2.10474 0.00049 -0.00509 0.13393 0.12882 2.23356 D51 -1.00013 -0.00015 -0.01823 0.10024 0.08196 -0.91816 D52 -2.05601 -0.00097 -0.01965 0.10758 0.08788 -1.96813 D53 1.12231 -0.00161 -0.03279 0.07389 0.04102 1.16333 D54 1.00718 0.00065 0.01059 0.07448 0.08514 1.09231 D55 3.10357 0.00074 0.01056 0.07761 0.08819 -3.09142 D56 -1.08440 0.00065 0.01008 0.06243 0.07259 -1.01181 D57 -1.11599 -0.00038 -0.00017 0.05338 0.05315 -1.06284 D58 0.98041 -0.00030 -0.00020 0.05651 0.05621 1.03662 D59 3.07562 -0.00039 -0.00067 0.04133 0.04061 3.11623 D60 3.08502 -0.00014 0.00506 0.06308 0.06817 -3.13000 D61 -1.10177 -0.00006 0.00503 0.06621 0.07122 -1.03054 D62 0.99344 -0.00015 0.00456 0.05103 0.05562 1.04907 D63 2.21582 -0.00048 0.01579 0.03415 0.04986 2.26568 D64 -0.89516 -0.00091 -0.00306 0.03463 0.03146 -0.86371 D65 -1.93203 0.00065 0.02459 0.05464 0.07936 -1.85267 D66 1.24016 0.00022 0.00574 0.05512 0.06096 1.30112 D67 0.15842 0.00034 0.02011 0.04692 0.06703 0.22545 D68 -2.95257 -0.00010 0.00126 0.04740 0.04863 -2.90395 D69 -0.00749 0.00006 -0.00000 -0.01096 -0.01104 -0.01853 D70 3.12884 0.00029 0.01037 0.00721 0.01755 -3.13679 D71 3.11074 0.00003 0.00190 -0.01290 -0.01103 3.09971 D72 -0.03611 0.00026 0.01227 0.00527 0.01756 -0.01855 D73 3.00988 0.00021 0.00182 -0.00629 -0.00455 3.00533 D74 -0.12033 -0.00005 -0.00739 -0.01543 -0.02283 -0.14316 D75 -0.12620 -0.00003 -0.00905 -0.02537 -0.03441 -0.16061 D76 3.02677 -0.00028 -0.01827 -0.03451 -0.05269 2.97408 D77 -3.13391 -0.00024 -0.00946 -0.00522 -0.01470 3.13458 D78 -0.00458 -0.00017 -0.00830 0.00336 -0.00495 -0.00952 D79 -0.00354 0.00001 -0.00037 0.00373 0.00337 -0.00017 D80 3.12579 0.00008 0.00079 0.01231 0.01312 3.13891 D81 3.12966 0.00031 0.01152 0.00635 0.01790 -3.13562 D82 -0.01110 0.00012 0.00607 -0.00078 0.00530 -0.00580 D83 -0.00082 0.00006 0.00253 -0.00251 0.00003 -0.00080 D84 -3.14159 -0.00014 -0.00292 -0.00963 -0.01257 3.12902 D85 0.00545 -0.00007 -0.00205 -0.00180 -0.00385 0.00160 D86 3.13893 0.00002 0.00052 0.00233 0.00282 -3.14143 D87 -3.12402 -0.00013 -0.00321 -0.01032 -0.01350 -3.13752 D88 0.00946 -0.00004 -0.00063 -0.00619 -0.00683 0.00263 D89 3.13639 0.00007 0.00317 0.00049 0.00368 3.14006 D90 -0.00303 0.00005 0.00239 -0.00148 0.00091 -0.00211 D91 0.00288 -0.00002 0.00060 -0.00354 -0.00296 -0.00008 D92 -3.13654 -0.00004 -0.00018 -0.00551 -0.00572 3.14093 D93 -3.14068 0.00000 -0.00106 0.00074 -0.00033 -3.14101 D94 0.00032 0.00006 0.00098 0.00532 0.00632 0.00664 D95 -0.00127 0.00002 -0.00027 0.00271 0.00243 0.00116 D96 3.13973 0.00008 0.00177 0.00730 0.00908 -3.13437 D97 0.00319 -0.00008 -0.00220 -0.00070 -0.00289 0.00029 D98 -3.13924 0.00012 0.00329 0.00648 0.00975 -3.12949 D99 -3.13781 -0.00013 -0.00425 -0.00532 -0.00954 3.13584 D100 0.00295 0.00007 0.00124 0.00186 0.00310 0.00605 D101 -3.12463 0.00007 -0.00068 -0.01612 -0.01717 3.14138 D102 0.02020 -0.00022 -0.00582 -0.01535 -0.02147 -0.00127 D103 -0.01767 0.00057 0.01161 0.01552 0.02710 0.00942 D104 3.12716 0.00027 0.00646 0.01630 0.02280 -3.13323 D105 0.02085 -0.00054 -0.01291 0.01835 0.00513 0.02598 D106 3.12141 0.00024 0.00295 0.00964 0.01218 3.13359 D107 -3.08523 -0.00123 -0.02566 -0.01452 -0.04008 -3.12531 D108 0.01533 -0.00045 -0.00980 -0.02323 -0.03303 -0.01770 D109 -3.13658 -0.00025 -0.00434 -0.00674 -0.01107 3.13554 D110 0.00669 -0.00028 -0.00497 -0.00105 -0.00610 0.00059 D111 0.00176 0.00005 0.00084 -0.00750 -0.00675 -0.00499 D112 -3.13816 0.00001 0.00021 -0.00182 -0.00178 -3.13993 D113 -3.13211 -0.00020 -0.00489 -0.00119 -0.00613 -3.13825 D114 -0.00108 0.00007 0.00115 0.00239 0.00352 0.00243 D115 0.00780 -0.00016 -0.00427 -0.00690 -0.01114 -0.00335 D116 3.13883 0.00011 0.00177 -0.00332 -0.00149 3.13733 D117 -0.01039 0.00028 0.00625 -0.00017 0.00614 -0.00425 D118 3.12370 0.00039 0.00924 -0.00027 0.00896 3.13266 D119 -3.14127 0.00000 0.00012 -0.00382 -0.00364 3.13827 D120 -0.00718 0.00012 0.00311 -0.00392 -0.00083 -0.00801 D121 3.09993 0.00071 0.01641 0.00685 0.02314 3.12306 D122 -0.00125 0.00004 0.00085 0.01574 0.01654 0.01529 D123 -0.03434 0.00059 0.01349 0.00698 0.02042 -0.01392 D124 -3.13551 -0.00007 -0.00207 0.01587 0.01382 -3.12170 Item Value Threshold Converged? Maximum Force 0.007032 0.000002 NO RMS Force 0.001017 0.000001 NO Maximum Displacement 0.337807 0.000006 NO RMS Displacement 0.099482 0.000004 NO Predicted change in Energy=-1.988863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.838740 8.108564 6.725653 2 9 0 -1.619824 11.056712 3.105746 3 9 0 2.287968 9.169100 -0.155030 4 8 0 1.259311 8.302551 4.466085 5 7 0 1.057221 11.372260 4.954654 6 7 0 2.394559 11.137435 5.042923 7 7 0 2.001140 13.144053 4.055690 8 7 0 -0.411997 7.278944 6.553166 9 7 0 3.465835 3.891812 12.155062 10 6 0 2.909245 12.230129 4.494535 11 6 0 0.846014 12.558895 4.349979 12 6 0 0.085544 10.331951 5.239429 13 6 0 0.135884 9.126792 4.240799 14 6 0 -1.190422 8.285147 4.412316 15 6 0 -1.213471 7.096658 3.459303 16 6 0 -1.348964 7.854895 5.844809 17 6 0 -2.137878 7.375849 8.100092 18 6 0 -0.840021 7.006024 7.837247 19 6 0 2.710974 4.421259 11.432261 20 6 0 0.070387 6.346182 8.773932 21 6 0 -0.267943 6.197921 10.132594 22 6 0 0.593029 5.566331 11.010219 23 6 0 1.822819 5.068542 10.535909 24 6 0 2.176945 5.207192 9.181883 25 6 0 1.303550 5.840701 8.316889 26 6 0 0.243052 9.627697 2.811244 27 6 0 1.238283 9.159538 1.950447 28 6 0 1.309004 9.636974 0.650058 29 6 0 0.418372 10.579256 0.152831 30 6 0 -0.579543 11.052379 0.995829 31 6 0 -0.648632 10.563722 2.290274 32 1 0 3.978666 12.375561 4.423954 33 1 0 -0.150205 12.933259 4.166908 34 1 0 1.121771 7.921591 5.350891 35 1 0 -2.029004 8.940121 4.171409 36 1 0 -2.714074 7.241248 9.004454 37 1 0 -1.209119 6.580257 10.508546 38 1 0 0.321115 5.458216 12.053982 39 1 0 3.121409 4.817231 8.817503 40 1 0 1.564587 5.941371 7.269400 41 1 0 1.953722 8.424516 2.301854 42 1 0 0.507935 10.931568 -0.868660 43 1 0 -1.295405 11.793342 0.662637 44 1 0 -0.891079 10.807203 5.197848 45 1 0 0.220930 9.971014 6.259421 46 1 0 -0.393856 6.407646 3.674857 47 1 0 -2.155934 6.556641 3.554414 48 1 0 -1.122518 7.436758 2.423714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.825046 0.000000 3 F 8.645906 5.428312 0.000000 4 O 4.683728 4.210147 4.812873 0.000000 5 N 5.382069 3.268732 5.698906 3.114908 0.000000 6 N 6.276390 4.458076 5.559174 3.107747 1.360664 7 N 7.477252 4.286113 5.797645 4.915168 2.199629 8 N 2.570429 5.255005 7.474115 2.863031 4.633473 9 N 9.327762 12.613082 13.445279 9.134754 10.658536 10 C 7.416504 4.880380 5.601280 4.260159 2.092281 11 C 6.247134 3.144046 5.819368 4.277938 1.348459 12 C 3.962796 2.825980 5.941639 2.468654 1.451722 13 C 4.007453 2.845249 4.894545 1.411459 2.529936 14 C 2.845991 3.094040 5.808720 2.450385 3.856981 15 C 3.786093 3.996517 5.442288 2.929580 5.066842 16 C 1.749191 4.222258 7.138100 2.984020 4.353615 17 C 1.707969 6.225803 9.536819 5.060205 6.006142 18 C 2.538919 6.277202 8.850972 4.177668 5.565329 19 C 8.157677 11.494168 12.529416 8.105514 9.644206 20 C 3.970447 7.561364 9.623559 4.878367 6.389224 21 C 4.676195 8.649395 11.008897 6.234685 7.439147 22 C 6.049586 9.875307 11.853926 7.124361 8.402033 23 C 6.744621 10.144816 11.459805 6.900661 8.454195 24 C 6.293498 9.249420 10.143322 5.715072 7.558525 25 C 4.983353 7.931513 9.155366 4.570706 6.477920 26 C 5.208437 2.366246 3.631911 2.351020 2.881073 27 C 6.366260 3.619773 2.352651 2.657688 3.735529 28 C 7.513500 4.077265 1.351090 4.042922 4.648028 29 C 7.740485 3.619657 2.361928 4.949215 4.908614 30 C 6.826486 2.352435 3.618541 4.794332 4.295767 31 C 5.522406 1.360606 4.067935 3.672505 3.265363 32 H 8.365532 5.900859 5.840115 4.897558 3.134182 33 H 6.087125 2.609076 6.228381 4.849711 2.124886 34 H 4.196497 4.731385 5.764674 0.973103 3.473944 35 H 2.805588 2.404792 6.116106 3.362491 4.006690 36 H 2.441457 7.109846 10.612879 6.124618 6.905708 37 H 4.393366 8.660761 11.517100 6.750613 7.677584 38 H 6.737961 10.732257 12.911203 8.157612 9.269209 39 H 7.122646 9.697142 10.006984 5.877899 7.883582 40 H 4.937780 7.324152 8.127957 3.677899 5.925371 41 H 6.529741 4.510534 2.588900 2.276177 4.065742 42 H 8.766024 4.509869 2.604626 5.994647 5.865740 43 H 7.260829 2.572285 4.516169 5.760070 4.912593 44 H 3.661998 2.229398 6.437626 3.381262 2.043113 45 H 3.612157 3.809565 6.786818 2.660461 2.089328 46 H 4.263560 4.841559 5.430087 2.636223 5.328311 47 H 3.596032 4.554048 6.350842 3.942493 5.956109 48 H 4.680110 3.717061 4.613279 3.254841 5.161889 6 7 8 9 10 6 N 0.000000 7 N 2.270666 0.000000 8 N 5.004552 6.816166 0.000000 9 N 10.209271 12.383422 7.608646 0.000000 10 C 1.326504 1.361064 6.307364 11.336711 0.000000 11 C 2.213303 1.327905 5.857858 11.954125 2.094255 12 C 2.453359 3.602591 3.360700 10.036321 3.482992 13 C 3.128530 4.433038 3.010275 10.056300 4.169726 14 C 4.624425 5.824279 2.490306 10.046504 5.690072 15 C 5.643900 6.874619 3.201183 10.381868 6.664909 16 C 5.043021 6.511477 1.308203 8.871731 6.252860 17 C 6.636174 8.170730 2.319706 7.744863 7.876391 18 C 5.944688 7.749049 1.380780 6.847061 7.247206 19 C 9.275278 11.445733 6.459480 1.171568 10.447479 20 C 6.502177 8.497097 2.456530 5.383777 7.809814 21 C 7.575782 9.504013 3.741881 4.832144 8.847021 22 C 8.360104 10.381239 4.879390 3.516774 9.603396 23 C 8.205562 10.355622 5.073709 2.589566 9.432225 24 C 7.235062 9.450001 4.231422 3.497322 8.475208 25 C 6.321752 8.484303 2.849976 4.817180 7.616656 26 C 3.447997 4.123625 4.466286 11.427758 4.088362 27 C 3.848695 4.570597 5.238805 11.698081 4.323543 28 C 4.767292 4.937306 6.585502 13.039323 4.905632 29 C 5.303761 4.931090 7.248852 14.073468 5.270695 30 C 5.023095 4.516389 6.719440 13.862442 5.079338 31 C 4.143337 4.098304 5.386837 12.599892 4.504905 32 H 2.103681 2.153325 7.055988 11.489431 1.081570 33 H 3.235461 2.164506 6.142804 12.595004 3.156258 34 H 3.472245 5.452059 2.052049 8.248061 4.742564 35 H 5.015540 5.824817 3.323701 10.927827 5.942632 36 H 7.547989 9.031424 3.363004 7.703007 8.766414 37 H 7.976679 9.748258 4.094948 5.638612 9.222272 38 H 9.257843 11.219058 5.840504 3.514698 10.473895 39 H 7.397346 9.657423 4.865409 3.480565 8.583946 40 H 5.713592 7.899186 2.491782 5.628955 7.004032 41 H 3.881717 5.035099 4.998261 10.950690 4.494838 42 H 6.208747 5.601248 8.322946 15.097174 6.018007 43 H 5.764802 4.919800 7.473856 14.737008 5.705550 44 H 3.305825 3.889772 3.809858 10.733507 4.118475 45 H 2.750467 4.253675 2.781029 9.068886 3.930072 46 H 5.658424 7.159624 3.007349 9.650934 6.744157 47 H 6.626185 7.805546 3.543381 10.614931 7.663442 48 H 5.738039 6.707742 4.193103 11.327788 6.596955 11 12 13 14 15 11 C 0.000000 12 C 2.515694 0.000000 13 C 3.506498 1.565951 0.000000 14 C 4.734541 2.549826 1.580150 0.000000 15 C 5.905151 3.914512 2.559871 1.523571 0.000000 16 C 5.401857 2.925766 2.528902 1.504090 2.506774 17 C 7.059102 4.676060 4.809360 3.914612 4.740190 18 C 6.770385 4.320546 4.287713 3.672749 4.394778 19 C 10.947964 8.954347 8.971637 8.912359 9.280468 20 C 7.666208 5.327222 5.318400 4.936893 5.518766 21 C 8.668421 6.415468 6.592012 6.158657 6.799600 22 C 9.660163 7.501379 7.662305 7.355609 7.913386 23 C 9.763465 7.666440 7.677471 7.544837 7.963081 24 C 8.897539 6.795591 6.628990 6.600131 6.914689 25 C 7.815359 5.579034 5.364359 5.238406 5.613284 26 C 3.364994 2.533153 1.518558 2.533914 2.991253 27 C 4.179384 3.677058 2.542059 3.567067 3.541640 28 C 4.737235 4.800226 3.811813 4.714780 4.550598 29 C 4.660247 5.103471 4.347520 5.098467 5.071899 30 C 3.943618 4.355398 3.840514 4.438821 4.703009 31 C 3.233739 3.047991 2.546523 3.160459 3.702189 32 H 3.138884 4.471884 5.035377 6.591745 7.466971 33 H 1.079868 2.823594 3.817917 4.769405 5.974709 34 H 4.752100 2.626029 1.912273 2.521771 3.116404 35 H 4.625272 2.747575 2.174029 1.090985 2.137883 36 H 7.913010 5.618338 5.862589 4.949644 5.746427 37 H 8.825850 6.596587 6.897719 6.330167 7.068134 38 H 10.490320 8.381344 8.633574 8.286818 8.883015 39 H 9.223315 7.240940 6.959303 7.072764 7.259289 40 H 7.268492 5.058215 4.621745 4.609369 4.854805 41 H 4.744989 3.969602 2.749042 3.789342 3.624086 42 H 5.476923 6.151967 5.431593 6.146272 6.033326 43 H 4.332232 4.998970 4.686396 5.136004 5.466890 44 H 2.608601 1.086916 2.189606 2.658465 4.110306 45 H 3.276252 1.090408 2.189698 2.871560 4.261465 46 H 6.311174 4.251808 2.827485 2.168726 1.092231 47 H 6.758082 4.702814 3.511301 2.157763 1.090368 48 H 5.815659 4.215424 2.782371 2.163079 1.093794 16 17 18 19 20 16 C 0.000000 17 C 2.436837 0.000000 18 C 2.224728 1.374878 0.000000 19 C 7.713143 6.583640 5.675800 0.000000 20 C 3.587552 2.527985 1.463425 4.212451 0.000000 21 C 4.722211 3.002539 2.499785 3.703999 1.407981 22 C 5.974138 4.381900 3.767506 2.444381 2.425346 23 C 6.311132 5.190760 4.257621 1.418182 2.794271 24 C 5.529777 4.948843 3.761108 2.442761 2.429262 25 C 4.147769 3.774534 2.486550 3.701513 1.408933 26 C 3.857442 6.221862 5.771215 10.369165 6.808216 27 C 4.854070 7.238656 6.603891 10.701631 7.472543 28 C 6.101314 8.514499 7.949584 12.059234 8.852164 29 C 6.553185 8.941767 8.567484 13.053831 9.610587 30 C 5.859054 8.149591 7.952725 12.795248 9.114251 31 C 4.523597 6.792229 6.592629 11.514892 7.768040 32 H 7.130140 8.713394 7.981369 10.676813 8.399427 33 H 5.481073 7.092643 7.005665 11.551010 8.041325 34 H 2.520503 4.298983 3.296795 7.194509 3.912101 35 H 2.107234 4.230053 4.311934 9.777908 5.684995 36 H 3.496205 1.080736 2.220310 6.578581 2.933854 37 H 4.836807 2.701150 2.730082 4.569644 2.168136 38 H 6.862002 5.035595 4.639484 2.678291 3.407357 39 H 6.168350 5.892478 4.630836 2.676231 3.412964 40 H 3.765609 4.056602 2.690367 4.577593 2.158731 41 H 4.876959 7.173595 6.360636 9.998192 7.053667 42 H 7.614765 10.004097 9.644671 14.090783 10.686289 43 H 6.509157 8.691359 8.637175 13.652233 9.865598 44 H 3.056851 4.663873 4.627957 9.624083 5.797715 45 H 2.667289 3.960672 3.522260 7.984884 4.414163 46 H 2.777670 4.854043 4.228784 8.588541 5.120534 47 H 2.753647 4.618941 4.502913 9.503006 5.678394 48 H 3.453984 5.766796 5.437984 10.244160 6.552682 21 22 23 24 25 21 C 0.000000 22 C 1.382173 0.000000 23 C 2.410279 1.408953 0.000000 24 C 2.804081 2.445523 1.406420 0.000000 25 C 2.427752 2.798954 2.406225 1.382884 0.000000 26 C 8.101028 9.156439 9.107800 7.991611 6.765953 27 C 8.831049 9.767648 9.528278 8.294323 7.179869 28 C 10.209425 11.154179 10.902506 9.652375 8.555234 29 C 10.920751 11.960050 11.838444 10.652485 9.480996 30 C 10.351006 11.478661 11.514807 10.429569 9.181805 31 C 8.983715 10.126850 10.212520 9.174452 7.901774 32 H 9.422606 10.060171 9.767098 8.790313 8.063225 33 H 8.998225 10.082407 10.310711 9.500406 8.345066 34 H 5.269443 6.152626 5.959511 4.812261 3.627712 35 H 6.793874 8.063922 8.386449 7.531906 6.156080 36 H 2.888734 4.214898 5.258270 5.300088 4.309939 37 H 1.083205 2.127782 3.388020 3.887258 3.415232 38 H 2.141468 1.084006 2.170601 3.428713 3.882955 39 H 3.888891 3.429557 2.168505 1.084829 2.145394 40 H 3.409085 3.883079 3.390958 2.138128 1.084208 41 H 8.438840 9.265869 8.892658 7.598408 6.578714 42 H 12.001541 13.034599 12.890624 11.686209 10.532057 43 H 11.047375 12.223514 12.346163 11.314244 10.038728 44 H 6.781261 7.965737 8.294116 7.526316 6.261865 45 H 5.429245 6.489204 6.699898 5.921214 4.739697 46 H 6.462369 7.449113 7.333545 6.194953 4.975045 47 H 6.853149 8.007905 8.172282 7.229334 5.929736 48 H 7.854416 8.953751 8.949367 7.844123 6.569834 26 27 28 29 30 26 C 0.000000 27 C 1.396649 0.000000 28 C 2.409785 1.387069 0.000000 29 C 2.829021 2.432956 1.388652 0.000000 30 C 2.449921 2.792603 2.385276 1.389362 0.000000 31 C 1.393791 2.376481 2.716893 2.389017 1.385332 32 H 4.909827 4.895992 5.373011 5.843364 5.854923 33 H 3.594331 4.591466 5.036171 4.688009 3.711843 34 H 3.183198 3.620650 5.007537 5.880288 5.626977 35 H 2.735882 3.956764 4.901818 4.982508 4.080059 36 H 7.266057 8.310233 9.577087 9.965227 9.122446 37 H 8.405007 9.267336 10.624230 11.219695 10.530338 38 H 10.139965 10.799185 12.185542 12.956540 12.425321 39 H 8.215879 8.340158 9.655149 10.750994 10.665491 40 H 5.933853 6.225298 7.585414 8.571426 8.371224 41 H 2.152560 1.084249 2.148056 3.408592 3.876699 42 H 3.913046 3.408938 2.150392 1.084245 2.161833 43 H 3.416632 3.874912 3.381275 2.161235 1.082820 44 H 2.893677 4.218364 5.185769 5.217166 4.220679 45 H 3.465297 4.501194 5.723674 6.139982 5.432817 46 H 3.394143 3.634608 4.741065 5.519666 5.365185 47 H 3.967219 4.568205 5.470789 5.863382 5.407682 48 H 2.610589 2.960630 3.728150 4.172115 3.925097 31 32 33 34 35 31 C 0.000000 32 H 5.408072 0.000000 33 H 3.063477 4.174287 0.000000 34 H 4.413905 5.372050 5.304390 0.000000 35 H 2.842565 6.925181 4.413056 3.515105 0.000000 36 H 7.770785 9.598694 7.897738 5.340889 5.168541 37 H 9.149980 9.875268 9.038711 5.816668 6.811789 38 H 11.060588 10.929075 10.876780 7.186147 8.932059 39 H 9.478401 8.784447 9.909661 5.064879 8.069148 40 H 7.145360 7.437953 7.839162 2.792496 5.612837 41 H 3.368765 4.920820 5.313539 3.200266 4.429807 42 H 3.384053 6.491753 5.458650 6.936827 5.983662 43 H 2.139972 6.504022 3.858861 6.543158 4.581541 44 H 2.927807 5.174271 2.476257 3.521611 2.415460 45 H 4.106284 4.824041 3.645716 2.416004 3.238015 46 H 4.388045 7.436135 6.548672 2.719971 3.055110 47 H 4.463934 8.499957 6.712627 3.979167 2.465313 48 H 3.165481 7.376640 5.847703 3.720250 2.477146 36 37 38 39 40 36 H 0.000000 37 H 2.228023 0.000000 38 H 4.657381 2.447236 0.000000 39 H 6.321682 4.972057 4.327506 0.000000 40 H 4.796564 4.312039 4.967080 2.466578 0.000000 41 H 8.253078 8.986359 10.323195 7.538546 5.567222 42 H 11.021714 12.301341 14.035211 11.748919 9.604509 43 H 9.608334 11.141167 13.134294 11.605007 9.277630 44 H 5.525359 6.794978 8.779957 8.067324 5.830775 45 H 4.858094 5.621151 7.345224 6.443449 4.366176 46 H 5.872215 6.884312 8.462999 6.429099 4.119910 47 H 5.521155 7.018331 8.921041 7.653496 5.293577 48 H 6.773287 8.130535 9.936839 8.108845 5.739111 41 42 43 44 45 41 H 0.000000 42 H 4.292757 0.000000 43 H 4.959116 2.517848 0.000000 44 H 4.707108 6.226975 4.658764 0.000000 45 H 4.588743 7.198234 6.078169 1.750061 0.000000 46 H 3.385856 6.474769 6.236343 4.682182 4.444718 47 H 4.684777 6.767552 6.043667 4.729483 4.962307 48 H 3.233228 5.070679 4.702244 4.371416 4.789567 46 47 48 46 H 0.000000 47 H 1.772463 0.000000 48 H 1.776338 1.766646 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2449871 0.0680938 0.0643653 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.7646820664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals 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-122387.chk" B after Tr= 0.003536 -0.036576 0.042446 Rot= 0.999999 0.001454 0.000346 0.000300 Ang= 0.17 deg. B after Tr= -0.045600 -0.024270 0.019718 Rot= 0.999999 0.000554 -0.000811 0.001123 Ang= 0.17 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 2728. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 1290 741. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2728. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 2773 2661. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28662250 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000663358 0.000101472 -0.003359865 2 9 -0.002474300 0.000384733 -0.001976923 3 9 -0.002214047 0.000995719 0.001077621 4 8 -0.003414331 0.004226881 0.004364644 5 7 0.002690083 -0.006046847 -0.002781448 6 7 0.001443164 -0.002860204 0.001856848 7 7 -0.003393405 0.000239626 -0.000283903 8 7 -0.002489548 0.001340443 -0.000555574 9 7 -0.003637627 0.001791810 -0.002170497 10 6 -0.007239514 0.000656190 0.001547363 11 6 0.005855810 0.001036195 -0.000756407 12 6 0.002453204 -0.002632417 -0.001780947 13 6 -0.003511091 0.001866514 -0.000604950 14 6 0.006397042 0.004196734 0.002726895 15 6 -0.000138687 -0.000957574 0.000619495 16 6 -0.001256375 0.000371214 -0.000012549 17 6 0.000992771 0.000560660 -0.000697988 18 6 0.002465174 -0.002421297 0.000392574 19 6 0.007232508 -0.003660348 0.004401802 20 6 0.001666897 -0.001025663 0.000281498 21 6 0.002479405 -0.000620401 -0.004067943 22 6 0.002811383 -0.000556826 -0.004420265 23 6 -0.002016558 0.000499731 0.000820069 24 6 -0.003584934 0.000857150 0.003291198 25 6 -0.003831185 0.001680950 0.000858958 26 6 -0.000044734 -0.000136422 -0.001352984 27 6 0.001016292 -0.000833501 0.000892766 28 6 0.000444449 0.000394604 -0.000097137 29 6 0.002118732 -0.001499460 -0.001794842 30 6 0.000392417 -0.001089827 0.001219199 31 6 0.000102501 0.001892607 0.001071416 32 1 -0.000296362 -0.000031550 -0.000025516 33 1 -0.000223429 0.001690678 -0.000931328 34 1 0.001414760 -0.002495540 -0.000351888 35 1 -0.001602753 0.002644762 -0.001154667 36 1 0.000528172 0.000349403 -0.000039118 37 1 -0.001189888 0.001136995 -0.000009187 38 1 0.001264296 -0.000649467 0.000500147 39 1 0.000047181 -0.000171914 0.001187851 40 1 -0.000672292 0.000692333 -0.000277482 41 1 -0.000484402 0.000855222 -0.000129326 42 1 0.000156310 -0.000075405 0.000270283 43 1 -0.000709974 0.000302026 0.000095642 44 1 -0.002137699 0.000388227 0.000113980 45 1 0.003440072 -0.001525377 0.001300948 46 1 0.000438090 0.000208437 -0.000178442 47 1 -0.000834677 -0.001469697 0.000177339 48 1 0.000210454 -0.000601579 0.000742640 ------------------------------------------------------------------- Cartesian Forces: Max 0.007239514 RMS 0.002136556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008192092 RMS 0.001710747 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 -- RFO/linear search Iteration 1 RMS(Cart)= 0.09886283 RMS(Int)= 0.00257877 Iteration 2 RMS(Cart)= 0.00579157 RMS(Int)= 0.00001329 Iteration 3 RMS(Cart)= 0.00002856 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 13 DE= 6.70D-04 DEPred=-1.99D-04 R=-3.37D+00 Trust test=-3.37D+00 RLast= 3.94D-01 DXMaxT set to 6.55D-02 ITU= -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87716. Iteration 1 RMS(Cart)= 0.09394204 RMS(Int)= 0.00315546 Iteration 2 RMS(Cart)= 0.00662952 RMS(Int)= 0.00009035 Iteration 3 RMS(Cart)= 0.00002613 RMS(Int)= 0.00008990 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29366 -0.00058 -0.00108 0.00000 0.01075 3.30441 R2 3.23774 -0.00048 -0.00120 0.00000 -0.01135 3.22639 R3 2.57363 -0.00023 -0.00168 0.00000 -0.00413 2.56949 R4 2.54174 0.00205 0.00326 0.00000 0.01470 2.55645 R5 2.65972 0.00252 0.00310 0.00000 0.01066 2.67037 R6 1.83775 0.00134 0.00217 0.00000 0.00332 1.84106 R7 2.56552 0.00095 0.00166 0.00000 0.00740 2.57291 R8 2.55087 -0.00004 -0.00047 0.00000 -0.00316 2.54771 R9 2.72712 0.00320 0.00420 0.00000 0.02043 2.74755 R10 2.50717 0.00006 -0.00013 0.00000 -0.00055 2.50662 R11 2.57101 -0.00105 -0.00177 0.00000 -0.00070 2.57031 R12 2.49774 0.00173 0.00211 0.00000 0.01375 2.51149 R13 2.47141 -0.00001 -0.00049 0.00000 0.00024 2.47166 R14 2.60474 0.00037 0.00069 0.00000 0.00526 2.60999 R15 2.21020 -0.00054 -0.00046 0.00000 0.00328 2.21348 R16 2.04309 0.00028 0.00056 0.00000 0.00134 2.04443 R17 2.04353 0.00008 0.00061 0.00000 -0.00227 2.04126 R18 2.92973 0.00363 0.00188 0.00000 0.03136 2.96109 R19 2.06166 0.00089 0.00143 0.00000 -0.00626 2.05540 R20 2.06396 0.00008 0.00074 0.00000 -0.00265 2.06131 R21 2.96306 -0.00162 -0.00470 0.00000 0.01829 2.98135 R22 2.87353 -0.00034 -0.00114 0.00000 -0.00502 2.86852 R23 2.88732 -0.00027 -0.00019 0.00000 -0.00837 2.87894 R24 2.83623 -0.00035 -0.00110 0.00000 0.00499 2.84122 R25 2.06753 0.00065 0.00041 0.00000 -0.00546 2.06207 R26 2.06465 -0.00027 -0.00010 0.00000 -0.00074 2.06391 R27 2.06255 0.00052 0.00099 0.00000 -0.00106 2.06149 R28 2.06561 -0.00002 -0.00003 0.00000 0.00134 2.06694 R29 2.59892 0.00007 0.00015 0.00000 -0.00062 2.59830 R30 2.04173 -0.00002 0.00008 0.00000 0.00064 2.04237 R31 2.76695 -0.00014 -0.00083 0.00000 -0.00231 2.76464 R32 2.68832 0.00081 0.00152 0.00000 -0.00683 2.68150 R33 2.65488 -0.00056 -0.00085 0.00000 0.00497 2.65986 R34 2.65559 -0.00136 -0.00214 0.00000 0.00478 2.66037 R35 2.61334 0.00054 0.00055 0.00000 -0.00086 2.61248 R36 2.05046 0.00021 0.00054 0.00000 -0.00296 2.04750 R37 2.65659 -0.00109 -0.00157 0.00000 0.00437 2.66096 R38 2.04979 -0.00006 0.00003 0.00000 -0.00129 2.04850 R39 2.65284 -0.00054 -0.00077 0.00000 0.00413 2.65697 R40 2.61601 0.00047 0.00053 0.00000 -0.00221 2.61380 R41 2.05063 -0.00026 -0.00037 0.00000 -0.00097 2.04966 R42 2.04933 -0.00001 0.00013 0.00000 -0.00035 2.04898 R43 2.63841 -0.00010 -0.00053 0.00000 0.00035 2.63875 R44 2.63492 -0.00106 0.00102 0.00000 -0.00001 2.63491 R45 2.62159 -0.00033 -0.00073 0.00000 -0.00114 2.62045 R46 2.04594 -0.00022 -0.00019 0.00000 0.00280 2.04875 R47 2.62240 -0.00036 -0.00120 0.00000 0.00057 2.62296 R48 2.62621 0.00081 0.00150 0.00000 0.00080 2.62701 R49 2.04850 -0.00011 -0.00035 0.00000 0.00007 2.04857 R50 2.61779 -0.00017 -0.00018 0.00000 -0.00007 2.61772 R51 2.04811 0.00009 0.00019 0.00000 -0.00169 2.04643 A1 1.56001 0.00010 0.00014 0.00000 0.00446 1.56447 A2 1.85788 -0.00061 -0.00084 0.00000 -0.02361 1.83427 A3 1.91741 -0.00110 -0.00241 0.00000 -0.00744 1.90997 A4 2.13099 -0.00175 -0.00615 0.00000 -0.01748 2.11351 A5 2.22962 0.00285 0.00903 0.00000 0.01112 2.24074 A6 1.77252 0.00138 0.00343 0.00000 0.01562 1.78814 A7 1.77736 0.00073 0.00243 0.00000 0.01054 1.78790 A8 1.95314 0.00017 0.00038 0.00000 -0.00447 1.94867 A9 2.02491 -0.00089 -0.00311 0.00000 -0.01545 2.00946 A10 2.11231 0.00053 0.00172 0.00000 0.00868 2.12099 A11 2.14588 0.00036 0.00144 0.00000 0.00678 2.15266 A12 1.93256 -0.00012 -0.00039 0.00000 -0.00370 1.92887 A13 2.12524 0.00117 0.00789 0.00000 0.00688 2.13212 A14 2.22520 -0.00105 -0.00744 0.00000 -0.00302 2.22218 A15 1.95100 0.00703 0.01397 0.00000 0.05064 2.00164 A16 1.87272 -0.00134 0.00488 0.00000 -0.01261 1.86011 A17 1.90115 -0.00323 -0.01322 0.00000 0.00063 1.90178 A18 1.93785 -0.00178 -0.00425 0.00000 -0.02331 1.91453 A19 1.90686 -0.00179 -0.00062 0.00000 0.00791 1.91477 A20 1.89294 0.00095 -0.00138 0.00000 -0.02728 1.86566 A21 1.91143 -0.00091 0.00397 0.00000 0.04573 1.95716 A22 1.92175 0.00123 0.00323 0.00000 -0.00091 1.92085 A23 1.85787 0.00118 0.00747 0.00000 0.01106 1.86892 A24 1.91452 -0.00091 -0.00884 0.00000 -0.03353 1.88099 A25 1.92306 0.00267 0.00234 0.00000 0.00582 1.92887 A26 1.93448 -0.00317 -0.00763 0.00000 -0.02753 1.90695 A27 1.93214 0.00106 0.00523 0.00000 0.01235 1.94449 A28 1.91139 0.00092 0.00855 0.00000 0.01929 1.93068 A29 1.88880 -0.00127 -0.00690 0.00000 -0.01862 1.87018 A30 1.93234 -0.00125 -0.00533 0.00000 0.01301 1.94535 A31 1.90598 0.00018 -0.00034 0.00000 -0.01129 1.89469 A32 1.89222 0.00034 -0.00145 0.00000 -0.01706 1.87515 A33 1.92469 0.00028 0.00036 0.00000 0.01184 1.93653 A34 1.93191 0.00011 0.00030 0.00000 -0.00874 1.92317 A35 1.93179 -0.00033 -0.00011 0.00000 -0.00522 1.92657 A36 1.89425 -0.00014 -0.00037 0.00000 0.00082 1.89507 A37 1.89045 0.00003 0.00027 0.00000 0.00697 1.89743 A38 1.88960 0.00005 -0.00048 0.00000 -0.00571 1.88389 A39 1.98738 -0.00002 0.00002 0.00000 -0.00382 1.98356 A40 2.14870 -0.00082 -0.00357 0.00000 -0.02545 2.12325 A41 2.14674 0.00086 0.00384 0.00000 0.02961 2.17635 A42 1.93073 0.00031 0.00063 0.00000 -0.00288 1.92785 A43 2.10277 -0.00029 -0.00082 0.00000 0.00011 2.10288 A44 2.24945 -0.00002 0.00023 0.00000 0.00281 2.25226 A45 1.99347 -0.00056 -0.00115 0.00000 0.00653 2.00000 A46 2.08595 0.00064 0.00140 0.00000 -0.00003 2.08592 A47 2.20375 -0.00008 -0.00025 0.00000 -0.00697 2.19678 A48 2.11490 0.00022 0.00077 0.00000 -0.00165 2.11326 A49 2.09605 0.00019 0.00024 0.00000 -0.00306 2.09300 A50 2.07217 -0.00042 -0.00096 0.00000 0.00465 2.07682 A51 2.11067 0.00020 0.00036 0.00000 -0.00297 2.10770 A52 2.09664 -0.00005 0.00032 0.00000 0.00562 2.10227 A53 2.07581 -0.00014 -0.00068 0.00000 -0.00259 2.07321 A54 2.09084 0.00030 0.00102 0.00000 -0.00533 2.08550 A55 2.09996 0.00006 0.00023 0.00000 -0.00452 2.09544 A56 2.09236 -0.00036 -0.00124 0.00000 0.00988 2.10224 A57 2.09473 0.00039 0.00110 0.00000 -0.00486 2.08986 A58 2.09679 0.00027 0.00082 0.00000 -0.00641 2.09038 A59 2.09167 -0.00066 -0.00193 0.00000 0.01127 2.10294 A60 2.09101 0.00040 0.00118 0.00000 -0.00885 2.08216 A61 2.09141 -0.00030 -0.00076 0.00000 0.01050 2.10191 A62 2.10076 -0.00010 -0.00043 0.00000 -0.00168 2.09909 A63 2.10999 0.00019 0.00033 0.00000 0.00125 2.11124 A64 2.07982 -0.00005 0.00030 0.00000 0.00427 2.08409 A65 2.09337 -0.00013 -0.00064 0.00000 -0.00564 2.08773 A66 2.10115 0.00392 0.00508 0.00000 0.02133 2.12248 A67 2.14193 -0.00456 -0.00654 0.00000 -0.02129 2.12063 A68 2.03956 0.00067 0.00177 0.00000 0.00030 2.03985 A69 2.09506 -0.00079 -0.00197 0.00000 -0.00408 2.09098 A70 2.08786 0.00060 0.00126 0.00000 0.00512 2.09298 A71 2.10026 0.00019 0.00071 0.00000 -0.00105 2.09921 A72 2.07132 -0.00039 -0.00122 0.00000 -0.00519 2.06614 A73 2.07626 -0.00029 -0.00099 0.00000 0.00145 2.07771 A74 2.13560 0.00068 0.00221 0.00000 0.00372 2.13932 A75 2.06354 -0.00031 -0.00083 0.00000 0.00075 2.06429 A76 2.09819 0.00036 0.00161 0.00000 0.00342 2.10161 A77 2.12140 -0.00004 -0.00074 0.00000 -0.00413 2.11727 A78 2.07955 -0.00037 0.00008 0.00000 -0.00502 2.07453 A79 2.12126 0.00013 -0.00051 0.00000 -0.00275 2.11851 A80 2.08235 0.00024 0.00045 0.00000 0.00779 2.09014 A81 2.07888 -0.00224 -0.00169 0.00000 -0.01375 2.06514 A82 2.05071 0.00212 0.00322 0.00000 0.01010 2.06081 A83 2.15290 0.00015 -0.00111 0.00000 0.00420 2.15710 A84 3.14252 -0.00011 0.00354 0.00000 0.02490 3.16742 A85 3.13381 0.00053 0.00705 0.00000 0.00388 3.13769 D1 0.00328 -0.00020 -0.00288 0.00000 -0.01842 -0.01514 D2 3.17294 -0.00061 -0.02019 0.00000 -0.05248 3.12045 D3 0.00243 0.00007 0.00153 0.00000 0.01587 0.01831 D4 -3.11806 0.00010 -0.00020 0.00000 0.01406 -3.10400 D5 1.22564 -0.00133 0.01176 0.00000 -0.08209 1.14356 D6 -0.88094 -0.00040 0.01815 0.00000 -0.06912 -0.95007 D7 -2.97888 0.00203 0.02105 0.00000 -0.04212 -3.02100 D8 0.00292 0.00014 0.00467 0.00000 0.01924 0.02217 D9 3.04330 0.00028 0.01002 0.00000 -0.07098 2.97232 D10 -0.00426 -0.00019 -0.00515 0.00000 -0.02541 -0.02967 D11 3.15654 -0.00029 -0.00884 0.00000 -0.03821 3.11833 D12 -3.03738 0.00001 -0.00977 0.00000 0.07551 -2.96188 D13 0.12342 -0.00008 -0.01346 0.00000 0.06271 0.18613 D14 -1.31795 0.00064 -0.04139 0.00000 0.14848 -1.16947 D15 2.83674 -0.00060 -0.04818 0.00000 0.15487 2.99161 D16 0.79092 0.00072 -0.04226 0.00000 0.19325 0.98417 D17 1.70317 0.00049 -0.03592 0.00000 0.03800 1.74117 D18 -0.42533 -0.00074 -0.04271 0.00000 0.04439 -0.38094 D19 -2.47115 0.00058 -0.03678 0.00000 0.08277 -2.38838 D20 -0.00079 -0.00004 -0.00290 0.00000 -0.00748 -0.00827 D21 3.12686 0.00005 0.00107 0.00000 -0.00641 3.12045 D22 -0.00163 -0.00007 -0.00003 0.00000 -0.00708 -0.00871 D23 -3.12898 -0.00017 -0.00408 0.00000 -0.00819 -3.13717 D24 0.00344 0.00016 0.00310 0.00000 0.01928 0.02272 D25 -3.15874 0.00029 0.00722 0.00000 0.03304 -3.12570 D26 -0.00805 0.00026 0.00338 0.00000 0.01539 0.00734 D27 3.10552 0.00064 0.02063 0.00000 0.04963 -3.12804 D28 0.01009 -0.00021 -0.00219 0.00000 -0.00278 0.00731 D29 3.15655 -0.00042 -0.01180 0.00000 -0.03904 3.11751 D30 1.30683 -0.00079 -0.10157 0.00000 -0.11697 1.18985 D31 -2.86538 -0.00042 -0.10066 0.00000 -0.11124 -2.97663 D32 -0.73113 -0.00324 -0.11443 0.00000 -0.16284 -0.89397 D33 -2.88573 0.00102 -0.08880 0.00000 -0.11548 -3.00121 D34 -0.77476 0.00139 -0.08790 0.00000 -0.10975 -0.88451 D35 1.35950 -0.00143 -0.10167 0.00000 -0.16135 1.19815 D36 -0.79872 -0.00006 -0.09352 0.00000 -0.15809 -0.95681 D37 1.31226 0.00031 -0.09261 0.00000 -0.15236 1.15990 D38 -2.83667 -0.00251 -0.10638 0.00000 -0.20396 -3.04063 D39 -0.95463 -0.00054 -0.03544 0.00000 -0.09164 -1.04627 D40 1.18082 -0.00080 -0.03286 0.00000 -0.05293 1.12789 D41 -3.04282 -0.00061 -0.03382 0.00000 -0.07353 -3.11635 D42 3.22383 0.00039 -0.03675 0.00000 -0.12611 3.09772 D43 -0.92391 0.00013 -0.03416 0.00000 -0.08739 -1.01130 D44 1.13564 0.00032 -0.03512 0.00000 -0.10799 1.02764 D45 1.09639 -0.00027 -0.02893 0.00000 -0.09522 1.00117 D46 -3.05135 -0.00052 -0.02634 0.00000 -0.05650 -3.10785 D47 -0.99180 -0.00034 -0.02730 0.00000 -0.07710 -1.06891 D48 0.03369 -0.00054 -0.01552 0.00000 0.05842 0.09211 D49 -3.07118 -0.00118 -0.02866 0.00000 -0.00154 -3.07272 D50 2.10474 0.00049 -0.00509 0.00000 0.12374 2.22848 D51 -1.00013 -0.00015 -0.01823 0.00000 0.06378 -0.93635 D52 -2.05601 -0.00097 -0.01965 0.00000 0.06819 -1.98781 D53 1.12231 -0.00161 -0.03279 0.00000 0.00823 1.13054 D54 1.00718 0.00065 0.01059 0.00000 0.09572 1.10290 D55 -3.17961 0.00074 0.01056 0.00000 0.09875 -3.08086 D56 -1.08440 0.00065 0.01008 0.00000 0.08268 -1.00172 D57 -1.11599 -0.00038 -0.00017 0.00000 0.05299 -1.06300 D58 0.98041 -0.00030 -0.00020 0.00000 0.05602 1.03643 D59 3.07562 -0.00039 -0.00067 0.00000 0.03995 3.11556 D60 -3.19817 -0.00014 0.00506 0.00000 0.07322 -3.12494 D61 -1.10177 -0.00006 0.00503 0.00000 0.07625 -1.02552 D62 0.99344 -0.00015 0.00456 0.00000 0.06018 1.05362 D63 2.21582 -0.00048 0.01579 0.00000 0.06564 2.28146 D64 -0.89516 -0.00091 -0.00306 0.00000 0.02835 -0.86681 D65 -1.93203 0.00065 0.02459 0.00000 0.10398 -1.82805 D66 1.24016 0.00022 0.00574 0.00000 0.06670 1.30686 D67 0.15842 0.00034 0.02011 0.00000 0.08718 0.24559 D68 -2.95257 -0.00010 0.00126 0.00000 0.04989 -2.90268 D69 -0.00749 0.00006 -0.00000 0.00000 -0.01109 -0.01858 D70 -3.15434 0.00029 0.01037 0.00000 0.02788 -3.12646 D71 3.11074 0.00003 0.00190 0.00000 -0.00913 3.10161 D72 -0.03611 0.00026 0.01227 0.00000 0.02984 -0.00628 D73 3.00988 0.00021 0.00182 0.00000 -0.00274 3.00715 D74 -0.12033 -0.00005 -0.00739 0.00000 -0.03021 -0.15054 D75 -0.12620 -0.00003 -0.00905 0.00000 -0.04347 -0.16967 D76 3.02677 -0.00028 -0.01827 0.00000 -0.07095 2.95582 D77 3.14928 -0.00024 -0.00946 0.00000 -0.02417 3.12510 D78 -0.00458 -0.00017 -0.00830 0.00000 -0.01326 -0.01783 D79 -0.00354 0.00001 -0.00037 0.00000 0.00300 -0.00054 D80 3.12579 0.00008 0.00079 0.00000 0.01392 3.13971 D81 -3.15352 0.00031 0.01152 0.00000 0.02943 -3.12410 D82 -0.01110 0.00012 0.00607 0.00000 0.01136 0.00026 D83 -0.00082 0.00006 0.00253 0.00000 0.00256 0.00174 D84 3.14160 -0.00014 -0.00292 0.00000 -0.01551 3.12609 D85 0.00545 -0.00007 -0.00205 0.00000 -0.00590 -0.00045 D86 -3.14425 0.00002 0.00052 0.00000 0.00334 -3.14091 D87 -3.12402 -0.00013 -0.00321 0.00000 -0.01670 -3.14072 D88 0.00946 -0.00004 -0.00063 0.00000 -0.00746 0.00200 D89 3.13639 0.00007 0.00317 0.00000 0.00685 -3.13995 D90 -0.00303 0.00005 0.00239 0.00000 0.00331 0.00028 D91 0.00288 -0.00002 0.00060 0.00000 -0.00236 0.00052 D92 3.14665 -0.00004 -0.00018 0.00000 -0.00590 3.14074 D93 -3.14068 0.00000 -0.00106 0.00000 -0.00139 3.14111 D94 0.00032 0.00006 0.00098 0.00000 0.00731 0.00762 D95 -0.00127 0.00002 -0.00027 0.00000 0.00216 0.00089 D96 -3.14346 0.00008 0.00177 0.00000 0.01085 -3.13260 D97 0.00319 -0.00008 -0.00220 0.00000 -0.00509 -0.00190 D98 -3.13924 0.00012 0.00329 0.00000 0.01302 -3.12622 D99 3.14538 -0.00013 -0.00425 0.00000 -0.01378 3.13160 D100 0.00295 0.00007 0.00124 0.00000 0.00433 0.00728 D101 3.15855 0.00007 -0.00068 0.00000 -0.01810 3.14045 D102 0.02020 -0.00022 -0.00582 0.00000 -0.02751 -0.00731 D103 -0.01767 0.00057 0.01161 0.00000 0.03874 0.02107 D104 -3.15603 0.00027 0.00646 0.00000 0.02933 -3.12670 D105 0.02085 -0.00054 -0.01291 0.00000 -0.00792 0.01293 D106 3.12141 0.00024 0.00295 0.00000 0.01486 3.13626 D107 -3.08523 -0.00123 -0.02566 0.00000 -0.06562 3.13233 D108 0.01533 -0.00045 -0.00980 0.00000 -0.04284 -0.02751 D109 3.14661 -0.00025 -0.00434 0.00000 -0.01542 3.13119 D110 0.00669 -0.00028 -0.00497 0.00000 -0.01112 -0.00442 D111 0.00176 0.00005 0.00084 0.00000 -0.00596 -0.00421 D112 -3.13816 0.00001 0.00021 0.00000 -0.00166 -3.13982 D113 -3.13211 -0.00020 -0.00489 0.00000 -0.01106 3.14001 D114 -0.00108 0.00007 0.00115 0.00000 0.00465 0.00357 D115 0.00780 -0.00016 -0.00427 0.00000 -0.01540 -0.00761 D116 3.13883 0.00011 0.00177 0.00000 0.00032 3.13914 D117 -0.01039 0.00028 0.00625 0.00000 0.01243 0.00204 D118 3.12370 0.00039 0.00924 0.00000 0.01818 -3.14130 D119 3.14191 0.00000 0.00012 0.00000 -0.00349 3.13842 D120 -0.00718 0.00012 0.00311 0.00000 0.00227 -0.00491 D121 3.09993 0.00071 0.01641 0.00000 0.03953 3.13945 D122 -0.00125 0.00004 0.00085 0.00000 0.01732 0.01608 D123 -0.03434 0.00059 0.01349 0.00000 0.03391 -0.00042 D124 -3.13551 -0.00007 -0.00207 0.00000 0.01171 -3.12380 Item Value Threshold Converged? Maximum Force 0.008192 0.000002 NO RMS Force 0.001711 0.000001 NO Maximum Displacement 0.711352 0.000006 NO RMS Displacement 0.096302 0.000004 NO Predicted change in Energy=-5.461821D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.829994 8.106099 6.730378 2 9 0 -1.726353 10.953989 3.030153 3 9 0 2.275655 9.162650 -0.170916 4 8 0 1.265133 8.380325 4.487768 5 7 0 1.060853 11.415596 4.981856 6 7 0 2.369274 11.151159 5.249923 7 7 0 2.169300 13.125018 4.151767 8 7 0 -0.388677 7.321625 6.563438 9 7 0 3.469431 3.828393 12.118169 10 6 0 2.985531 12.208000 4.737307 11 6 0 0.967165 12.580992 4.310523 12 6 0 0.033350 10.408033 5.189228 13 6 0 0.124415 9.173181 4.228935 14 6 0 -1.185669 8.315556 4.421732 15 6 0 -1.211913 7.120287 3.477481 16 6 0 -1.331886 7.887215 5.855495 17 6 0 -2.125314 7.369181 8.099814 18 6 0 -0.819344 7.025117 7.841789 19 6 0 2.719272 4.379838 11.407418 20 6 0 0.091597 6.359115 8.772892 21 6 0 -0.252220 6.185346 10.126682 22 6 0 0.605286 5.537831 10.996519 23 6 0 1.835960 5.047063 10.519670 24 6 0 2.195085 5.211858 9.170326 25 6 0 1.326458 5.863236 8.313394 26 6 0 0.216557 9.628668 2.783866 27 6 0 1.228266 9.173185 1.936030 28 6 0 1.276087 9.612812 0.621751 29 6 0 0.345339 10.497864 0.095474 30 6 0 -0.676183 10.948755 0.923555 31 6 0 -0.721903 10.500812 2.233570 32 1 0 4.059490 12.322310 4.800385 33 1 0 0.019673 12.977019 3.975517 34 1 0 1.122301 8.013539 5.378962 35 1 0 -2.031783 8.963033 4.185960 36 1 0 -2.705035 7.215194 8.998865 37 1 0 -1.195837 6.559128 10.505930 38 1 0 0.328715 5.409723 12.036805 39 1 0 3.139600 4.826129 8.802169 40 1 0 1.591819 5.980552 7.268659 41 1 0 1.976032 8.482369 2.308857 42 1 0 0.417438 10.820418 -0.936973 43 1 0 -1.429235 11.639534 0.565144 44 1 0 -0.923160 10.907842 5.053928 45 1 0 0.071203 10.071305 6.226061 46 1 0 -0.388247 6.435603 3.691094 47 1 0 -2.151941 6.577064 3.583788 48 1 0 -1.130950 7.453446 2.438826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.797933 0.000000 3 F 8.649383 5.428795 0.000000 4 O 4.677025 4.206824 4.830789 0.000000 5 N 5.398962 3.433764 5.753483 3.082000 0.000000 6 N 6.204557 4.662661 5.774810 3.078560 1.361526 7 N 7.538682 4.598640 5.864918 4.841748 2.199960 8 N 2.569689 5.240950 7.472588 2.857331 4.622028 9 N 9.327905 12.663424 13.449944 9.154345 10.690830 10 C 7.390417 5.166117 5.819685 4.203943 2.095732 11 C 6.348132 3.397281 5.786234 4.214950 1.348189 12 C 3.984066 2.838348 5.942226 2.474052 1.453943 13 C 4.015521 2.834378 4.897616 1.413100 2.544058 14 C 2.842098 3.031528 5.812981 2.452547 3.869219 15 C 3.764486 3.893844 5.444738 2.957048 5.087071 16 C 1.748616 4.188468 7.138538 2.976297 4.351772 17 C 1.707330 6.221855 9.538870 5.056127 6.020532 18 C 2.538990 6.277781 8.851639 4.175056 5.566926 19 C 8.158068 11.539567 12.535147 8.124037 9.671613 20 C 3.969825 7.576071 9.624013 4.881062 6.393702 21 C 4.676440 8.676045 11.013402 6.238401 7.453115 22 C 6.049554 9.911321 11.859218 7.132952 8.422104 23 C 6.744447 10.182078 11.463857 6.915224 8.475045 24 C 6.291375 9.276393 10.142685 5.729778 7.570742 25 C 4.981211 7.946575 9.152629 4.579838 6.480617 26 C 5.212930 2.364748 3.631501 2.358209 2.955860 27 C 6.371336 3.619136 2.352947 2.672331 3.785959 28 C 7.513016 4.076004 1.352813 4.057737 4.723015 29 C 7.734678 3.621091 2.362177 4.962080 5.023039 30 C 6.814602 2.353857 3.619584 4.803036 4.439036 31 C 5.513618 1.359718 4.069102 3.677796 3.401194 32 H 8.304595 6.203386 6.154621 4.842046 3.137975 33 H 6.279787 2.834601 6.068919 4.789902 2.129511 34 H 4.177982 4.719955 5.783756 0.974249 3.425706 35 H 2.800989 2.322302 6.129946 3.361590 4.026526 36 H 2.440360 7.110691 10.615307 6.121255 6.925435 37 H 4.395268 8.688123 11.524957 6.752141 7.693720 38 H 6.738401 10.774134 12.919113 8.166353 9.294022 39 H 7.119450 9.723391 10.003402 5.895761 7.895382 40 H 4.935598 7.328729 8.120385 3.687681 5.920396 41 H 6.541354 4.509637 2.588789 2.294220 4.072628 42 H 8.757945 4.511293 2.605381 6.008365 5.983373 43 H 7.242748 2.575757 4.516962 5.767932 5.075237 44 H 3.781040 2.177823 6.370017 3.390797 2.049224 45 H 3.540242 3.771494 6.826901 2.703062 2.081964 46 H 4.241454 4.758486 5.426627 2.674005 5.344744 47 H 3.563528 4.432280 6.355050 3.968037 5.973946 48 H 4.661559 3.599719 4.619209 3.286104 5.193230 6 7 8 9 10 6 N 0.000000 7 N 2.267610 0.000000 8 N 4.898668 6.785188 0.000000 9 N 10.099804 12.311829 7.612010 0.000000 10 C 1.326447 1.360151 6.212624 11.177168 0.000000 11 C 2.211969 1.329021 5.880041 11.992859 2.096442 12 C 2.452033 3.608409 3.404773 10.154237 3.487046 13 C 3.161362 4.450228 3.023480 10.099301 4.201733 14 C 4.622139 5.870232 2.491988 10.051852 5.713985 15 C 5.675771 6.924164 3.200217 10.364026 6.714948 16 C 4.971784 6.526529 1.307945 8.873994 6.209640 17 C 6.528902 8.195148 2.319185 7.745032 7.800088 18 C 5.823168 7.730268 1.381149 6.848362 7.139829 19 C 9.159041 11.376516 6.463559 1.171322 10.287925 20 C 6.368895 8.452757 2.457391 5.385647 7.672696 21 C 7.437360 9.472192 3.742520 4.834452 8.706363 22 C 8.224626 10.337416 4.880787 3.519035 9.451691 23 C 8.081748 10.291485 5.076850 2.590093 9.275573 24 C 7.118652 9.370417 4.233534 3.496814 8.320005 25 C 6.199553 8.412075 2.851478 4.817596 7.469736 26 C 3.610209 4.231882 4.469219 11.460959 4.258651 27 C 4.024446 4.627312 5.239817 11.716039 4.488345 28 C 4.998154 5.059094 6.582145 13.055186 5.157035 29 C 5.575971 5.165490 7.243055 14.099184 5.607299 30 C 5.294643 4.822266 6.711708 13.899822 5.434939 31 C 4.367690 4.350286 5.382010 12.640955 4.788346 32 H 2.104877 2.153570 6.921084 11.226965 1.081866 33 H 3.237051 2.161913 6.232782 12.724031 3.157219 34 H 3.378794 5.359984 2.040780 8.272930 4.634312 35 H 5.028838 5.913746 3.323616 10.933792 6.000603 36 H 7.436061 9.065292 3.362758 7.702241 8.687435 37 H 7.837243 9.737066 4.095870 5.641007 9.092338 38 H 9.120841 11.184246 5.841897 3.517289 10.322690 39 H 7.295057 9.562388 4.867047 3.478523 8.428455 40 H 5.604900 7.816130 2.493627 5.628051 6.865223 41 H 3.990858 4.998786 5.004062 10.959577 4.560350 42 H 6.495901 5.854526 8.315500 15.120839 6.381061 43 H 6.050978 5.293390 7.463688 14.781178 6.100841 44 H 3.307226 3.910636 3.927499 10.923230 4.131408 45 H 2.720305 4.246160 2.808212 9.232487 3.908345 46 H 5.680700 7.176458 3.005894 9.627815 6.767386 47 H 6.643774 7.865839 3.541438 10.582564 7.709193 48 H 5.816091 6.781780 4.192944 11.313452 6.695836 11 12 13 14 15 11 C 0.000000 12 C 2.523071 0.000000 13 C 3.511419 1.566944 0.000000 14 C 4.779227 2.540377 1.577660 0.000000 15 C 5.938151 3.910246 2.562192 1.523471 0.000000 16 C 5.450149 2.943179 2.533815 1.503506 2.501504 17 C 7.147387 4.729267 4.826945 3.912396 4.718285 18 C 6.821232 4.382612 4.307850 3.673720 4.382962 19 C 10.986115 9.067480 9.013325 8.918422 9.265429 20 C 7.706563 5.407382 5.344866 4.938792 5.506351 21 C 8.730344 6.503160 6.622117 6.160810 6.782847 22 C 9.718005 7.600698 7.697220 7.358743 7.895715 23 C 9.801449 7.771938 7.715412 7.549711 7.948599 24 C 8.912330 6.893655 6.663115 6.603908 6.903494 25 C 7.828175 5.664602 5.392907 5.241153 5.604423 26 C 3.407391 2.535101 1.517954 2.524501 2.968770 27 C 4.161675 3.679126 2.544779 3.569499 3.541883 28 C 4.744741 4.799856 3.812008 4.709880 4.534095 29 C 4.742650 5.104090 4.346159 5.081630 5.027030 30 C 4.103211 4.357956 3.836556 4.408011 4.633218 31 C 3.390255 3.052036 2.541720 3.127056 3.635295 32 H 3.141553 4.474982 5.072316 6.611290 7.523218 33 H 1.080189 2.841298 3.813709 4.835411 6.005510 34 H 4.693320 2.637312 1.913925 2.516790 3.140396 35 H 4.700940 2.712811 2.166840 1.091202 2.137718 36 H 8.016071 5.675060 5.881473 4.946657 5.720498 37 H 8.906430 6.677746 6.926543 6.332662 7.050834 38 H 10.560784 8.482904 8.669959 8.290149 8.863498 39 H 9.221294 7.338922 6.993044 7.076177 7.249216 40 H 7.259929 5.133755 4.646081 4.612123 4.851076 41 H 4.671530 3.972245 2.755433 3.806366 3.658407 42 H 5.562196 6.152066 5.430088 6.128621 5.986079 43 H 4.544991 5.003789 4.681890 5.097198 5.380755 44 H 2.631618 1.087670 2.187939 2.681144 4.112680 45 H 3.281854 1.090799 2.190427 2.813892 4.231972 46 H 6.323499 4.266421 2.836623 2.168856 1.092176 47 H 6.804713 4.693533 3.512525 2.158282 1.090892 48 H 5.847826 4.201177 2.781712 2.162902 1.093780 16 17 18 19 20 16 C 0.000000 17 C 2.436156 0.000000 18 C 2.225146 1.374960 0.000000 19 C 7.716050 6.583801 5.677413 0.000000 20 C 3.587840 2.527442 1.462985 4.214611 0.000000 21 C 4.722825 3.003022 2.499517 3.705389 1.407535 22 C 5.975146 4.381885 3.767481 2.445143 2.425469 23 C 6.313180 5.190340 4.258449 1.418988 2.795625 24 C 5.530386 4.946301 3.760280 2.443687 2.428748 25 C 4.147837 3.772031 2.485326 3.703159 1.407806 26 C 3.855546 6.232892 5.782227 10.400935 6.824516 27 C 4.854926 7.245217 6.609455 10.719443 7.480220 28 C 6.096826 8.516152 7.950846 12.074660 8.856109 29 C 6.542661 8.942161 8.568656 13.077686 9.617236 30 C 5.841833 8.149358 7.954709 12.829309 9.125042 31 C 4.507917 6.796286 6.598642 11.552814 7.783198 32 H 7.060472 8.583212 7.817507 10.417865 8.190524 33 H 5.591703 7.284137 7.146828 11.680433 8.174145 34 H 2.503213 4.285468 3.288234 7.217782 3.913851 35 H 2.105846 4.226981 4.311683 9.784051 5.685866 36 H 3.495415 1.080778 2.220537 6.577498 2.933442 37 H 4.838272 2.703610 2.730667 4.570565 2.168159 38 H 6.863247 5.036033 4.639579 2.677976 3.407447 39 H 6.168251 5.888950 4.629375 2.676411 3.411924 40 H 3.765693 4.054157 2.689480 4.578511 2.157938 41 H 4.886223 7.182995 6.367971 10.008346 7.059962 42 H 7.602725 10.002007 9.643681 14.112529 10.690691 43 H 6.486693 8.688596 8.637961 13.691903 9.877393 44 H 3.151786 4.821278 4.781056 9.810656 5.962495 45 H 2.622256 3.954379 3.561307 8.139504 4.501902 46 H 2.771690 4.829677 4.214457 8.568810 5.104975 47 H 2.747660 4.585046 4.484098 9.474476 5.657540 48 H 3.449950 5.748273 5.428865 10.232640 6.543132 21 22 23 24 25 21 C 0.000000 22 C 1.382464 0.000000 23 C 2.410523 1.408118 0.000000 24 C 2.802071 2.443093 1.406007 0.000000 25 C 2.425695 2.797345 2.406946 1.383163 0.000000 26 C 8.123618 9.183339 9.135438 8.013093 6.781300 27 C 8.843405 9.782452 9.543220 8.304330 7.185831 28 C 10.218951 11.166524 10.914592 9.658731 8.557057 29 C 10.935266 11.979244 11.857363 10.663788 9.485599 30 C 10.371469 11.505863 11.542368 10.448226 9.191453 31 C 9.008056 10.157848 10.244291 9.197850 7.916259 32 H 9.199055 9.815944 9.517538 8.551662 7.844127 33 H 9.167202 10.245923 10.440740 9.592507 8.433906 34 H 5.269957 6.160631 5.977974 4.834742 3.643676 35 H 6.795187 8.066588 8.391075 7.535359 6.158103 36 H 2.889440 4.214545 5.256832 5.296597 4.307040 37 H 1.083492 2.127855 3.387968 3.885529 3.413716 38 H 2.141879 1.084020 2.169103 3.426250 3.881360 39 H 3.886676 3.427016 2.167510 1.084636 2.145222 40 H 3.407451 3.881519 3.391177 2.138027 1.084274 41 H 8.447474 9.274951 8.901596 7.604209 6.583029 42 H 12.014025 13.051790 12.907304 11.695019 10.534194 43 H 11.070526 12.254943 12.377995 11.335779 10.049619 44 H 6.963115 8.153990 8.475601 7.688461 6.413497 45 H 5.515444 6.602643 6.840501 6.065789 4.862146 46 H 6.441889 7.427135 7.314684 6.180061 4.963212 47 H 6.824357 7.976897 8.145595 7.209011 5.914218 48 H 7.841134 8.939698 8.938304 7.835836 6.563396 26 27 28 29 30 26 C 0.000000 27 C 1.396369 0.000000 28 C 2.407820 1.386682 0.000000 29 C 2.828346 2.433512 1.388012 0.000000 30 C 2.449566 2.793686 2.384783 1.390154 0.000000 31 C 1.394335 2.377874 2.716334 2.389659 1.385238 32 H 5.107856 5.112470 5.705234 6.265758 6.272405 33 H 3.559530 4.482115 4.913676 4.615951 3.729952 34 H 3.188030 3.634527 5.021193 5.889889 5.630337 35 H 2.732026 3.966644 4.905895 4.973780 4.052658 36 H 7.279200 8.317946 9.579872 9.967501 9.125040 37 H 8.428950 9.281851 10.636371 11.236835 10.552762 38 H 10.170002 10.816584 12.201104 12.980171 12.457730 39 H 8.235807 8.348290 9.659412 10.760251 10.682664 40 H 5.942512 6.225914 7.581186 8.568220 8.371811 41 H 2.152995 1.084150 2.148057 3.408877 3.877676 42 H 3.912194 3.409540 2.150630 1.084059 2.161952 43 H 3.416862 3.876147 3.380765 2.161738 1.082922 44 H 2.844015 4.166408 5.114488 5.134534 4.137953 45 H 3.473581 4.533186 5.750674 6.151521 5.426332 46 H 3.374094 3.631490 4.720755 5.474358 5.301955 47 H 3.944862 4.569546 5.453513 5.811834 5.326010 48 H 2.581940 2.962466 3.709238 4.115727 3.836671 31 32 33 34 35 31 C 0.000000 32 H 5.724344 0.000000 33 H 3.117036 4.174827 0.000000 34 H 4.413741 5.246650 5.274617 0.000000 35 H 2.809337 6.983256 4.512742 3.503289 0.000000 36 H 7.778002 9.458787 8.115213 5.328185 5.164519 37 H 9.175698 9.663641 9.236508 5.811616 6.813192 38 H 11.096234 10.680277 11.060915 7.192810 8.934972 39 H 9.500512 8.547116 9.973341 5.093861 8.072580 40 H 7.151096 7.238761 7.890943 2.815037 5.615043 41 H 3.370258 5.029280 5.177545 3.220901 4.451644 42 H 3.384167 6.959706 5.379749 6.947405 5.974362 43 H 2.140246 6.966316 3.939396 6.544541 4.542800 44 H 2.856676 5.185731 2.516625 3.559009 2.400978 45 H 4.093102 4.796458 3.675702 2.461053 3.132544 46 H 4.331470 7.460980 6.560291 2.760533 3.055160 47 H 4.389065 8.548089 6.769695 4.000846 2.463716 48 H 3.081540 7.498231 5.847667 3.746365 2.478473 36 37 38 39 40 36 H 0.000000 37 H 2.231445 0.000000 38 H 4.657515 2.447237 0.000000 39 H 6.317126 4.970121 4.324873 0.000000 40 H 4.793841 4.311114 4.965531 2.465760 0.000000 41 H 8.262828 8.997312 10.333818 7.542220 5.568334 42 H 11.021267 12.316707 14.057112 11.755532 9.598742 43 H 9.608855 11.166209 13.171938 11.625202 9.278359 44 H 5.689749 6.979254 8.975359 8.218428 5.958887 45 H 4.853175 5.679617 7.453952 6.600247 4.487041 46 H 5.843603 6.863633 8.439038 6.415544 4.114208 47 H 5.480527 6.987883 8.886497 7.635291 5.286760 48 H 6.750453 8.116784 9.921120 8.101390 5.736739 41 42 43 44 45 41 H 0.000000 42 H 4.293145 0.000000 43 H 4.960249 2.517440 0.000000 44 H 4.671579 6.139685 4.576098 0.000000 45 H 4.636548 7.210416 6.062726 1.749986 0.000000 46 H 3.419013 6.426097 6.159230 4.705781 4.455949 47 H 4.721842 6.711559 5.938276 4.735699 4.912605 48 H 3.275502 5.012985 4.595975 4.337601 4.758309 46 47 48 46 H 0.000000 47 H 1.772608 0.000000 48 H 1.776454 1.766750 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2403007 0.0680954 0.0642541 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3112.8223653024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= -0.025590 -0.030233 0.029236 Rot= 0.999999 0.000871 -0.000411 0.000767 Ang= 0.14 deg. B after Tr= -0.032070 0.007763 -0.015095 Rot= 0.999999 -0.000645 -0.000794 0.000533 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= 40142892. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 558. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 3160 2692. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 558. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2024 83. Error on total polarization charges = 0.00990 SCF Done: E(RM06L) = -1795.28604920 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.001102794 0.000192817 -0.003374488 2 9 -0.002339999 0.002192300 -0.002903460 3 9 -0.003143156 0.001303474 0.001725357 4 8 -0.005051395 0.005087410 0.003478977 5 7 0.003758028 -0.008578023 -0.004201057 6 7 0.001179451 -0.003383641 0.003253980 7 7 -0.004406493 0.000912005 -0.001579893 8 7 -0.002273676 0.000865519 -0.000455880 9 7 -0.003305004 0.001884856 -0.001691318 10 6 -0.008613450 0.000151227 0.000594796 11 6 0.006950472 0.001685207 -0.000650139 12 6 0.002983809 -0.001681750 -0.000424444 13 6 -0.002516640 0.001536519 0.000470334 14 6 0.005046703 0.004374190 0.003041227 15 6 -0.000105663 -0.001082487 0.000246185 16 6 -0.001276955 0.000248742 0.000090580 17 6 0.001147097 0.000703139 -0.000181240 18 6 0.002048413 -0.002016967 -0.000054119 19 6 0.006514474 -0.003720335 0.003347466 20 6 0.001251532 -0.001063448 0.000371466 21 6 0.002280846 -0.000476648 -0.003362150 22 6 0.002198944 -0.000340107 -0.004005298 23 6 -0.001575744 0.000555079 0.001015165 24 6 -0.003279749 0.000824066 0.002910020 25 6 -0.002970777 0.001107704 0.000587890 26 6 0.000233164 0.000274709 -0.000635786 27 6 0.001486221 0.000210077 0.001889961 28 6 0.001981411 -0.000279252 -0.001381710 29 6 0.001287502 -0.001253428 -0.001192779 30 6 0.000565177 -0.000890001 0.001019006 31 6 0.000386254 0.001056964 0.000543988 32 1 -0.000578812 -0.000035372 0.000063440 33 1 -0.000594791 0.001323406 -0.000320070 34 1 0.001900959 -0.002140435 -0.001100864 35 1 -0.001689914 0.001547878 -0.000955391 36 1 0.000584502 0.000269145 -0.000013381 37 1 -0.001033298 0.001117141 -0.000083820 38 1 0.001133773 -0.000565166 0.000491373 39 1 0.000200167 -0.000160338 0.001076498 40 1 -0.000635833 0.000781045 -0.000242243 41 1 -0.000473213 0.000693655 -0.000061327 42 1 0.000273441 -0.000076673 0.000203341 43 1 -0.000677925 0.000235592 0.000113313 44 1 -0.001138140 0.000388067 0.000083761 45 1 0.003164285 -0.001786906 0.001403847 46 1 0.000609808 0.000140873 -0.000167666 47 1 -0.000489531 -0.001298257 0.000270485 48 1 0.000106519 -0.000833573 0.000746068 ------------------------------------------------------------------- Cartesian Forces: Max 0.008613450 RMS 0.002216963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009941953 RMS 0.002050412 Search for a local minimum. Step number 17 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 17 13 ITU= 0 -1 -1 -1 1 -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)= 0.08650117 RMS(Int)= 0.00135089 Iteration 2 RMS(Cart)= 0.00316935 RMS(Int)= 0.00001906 Iteration 3 RMS(Cart)= 0.00000356 RMS(Int)= 0.00001903 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001903 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30441 -0.00196 0.00000 -0.00986 -0.00985 3.29456 R2 3.22639 0.00287 0.00000 0.01442 0.01441 3.24079 R3 2.56949 0.00076 0.00000 0.00382 0.00382 2.57331 R4 2.55645 -0.00377 0.00000 -0.01895 -0.01895 2.53749 R5 2.67037 -0.00376 0.00000 -0.01892 -0.01892 2.65145 R6 1.84106 -0.00048 0.00000 -0.00241 -0.00241 1.83865 R7 2.57291 -0.00328 0.00000 -0.01651 -0.01649 2.55642 R8 2.54771 0.00222 0.00000 0.01114 0.01115 2.55885 R9 2.74755 -0.00671 0.00000 -0.03372 -0.03372 2.71383 R10 2.50662 -0.00038 0.00000 -0.00191 -0.00190 2.50472 R11 2.57031 -0.00025 0.00000 -0.00123 -0.00125 2.56907 R12 2.51149 -0.00795 0.00000 -0.03999 -0.04000 2.47148 R13 2.47166 -0.00152 0.00000 -0.00767 -0.00765 2.46401 R14 2.60999 -0.00220 0.00000 -0.01104 -0.01104 2.59895 R15 2.21348 -0.00403 0.00000 -0.02027 -0.02027 2.19321 R16 2.04443 -0.00057 0.00000 -0.00287 -0.00287 2.04156 R17 2.04126 0.00110 0.00000 0.00555 0.00555 2.04681 R18 2.96109 -0.00994 0.00000 -0.05000 -0.05000 2.91109 R19 2.05540 0.00117 0.00000 0.00587 0.00587 2.06127 R20 2.06131 0.00200 0.00000 0.01004 0.01004 2.07135 R21 2.98135 -0.00452 0.00000 -0.02275 -0.02275 2.95859 R22 2.86852 0.00166 0.00000 0.00835 0.00835 2.87687 R23 2.87894 0.00172 0.00000 0.00865 0.00865 2.88760 R24 2.84122 -0.00345 0.00000 -0.01737 -0.01737 2.82385 R25 2.06207 0.00244 0.00000 0.01226 0.01226 2.07433 R26 2.06391 0.00034 0.00000 0.00169 0.00169 2.06560 R27 2.06149 0.00110 0.00000 0.00552 0.00552 2.06701 R28 2.06694 -0.00096 0.00000 -0.00481 -0.00481 2.06214 R29 2.59830 0.00072 0.00000 0.00363 0.00362 2.60191 R30 2.04237 -0.00036 0.00000 -0.00182 -0.00182 2.04055 R31 2.76464 0.00078 0.00000 0.00392 0.00392 2.76856 R32 2.68150 0.00390 0.00000 0.01960 0.01960 2.70110 R33 2.65986 -0.00300 0.00000 -0.01509 -0.01509 2.64476 R34 2.66037 -0.00385 0.00000 -0.01936 -0.01937 2.64100 R35 2.61248 0.00175 0.00000 0.00881 0.00881 2.62129 R36 2.04750 0.00126 0.00000 0.00631 0.00631 2.05382 R37 2.66096 -0.00336 0.00000 -0.01688 -0.01688 2.64408 R38 2.04850 0.00025 0.00000 0.00125 0.00125 2.04975 R39 2.65697 -0.00250 0.00000 -0.01258 -0.01258 2.64439 R40 2.61380 0.00210 0.00000 0.01055 0.01055 2.62435 R41 2.04966 -0.00013 0.00000 -0.00067 -0.00067 2.04899 R42 2.04898 0.00016 0.00000 0.00082 0.00082 2.04980 R43 2.63875 -0.00043 0.00000 -0.00214 -0.00214 2.63661 R44 2.63491 0.00422 0.00000 0.02123 0.02123 2.65615 R45 2.62045 -0.00066 0.00000 -0.00333 -0.00333 2.61712 R46 2.04875 -0.00079 0.00000 -0.00398 -0.00398 2.04477 R47 2.62296 -0.00222 0.00000 -0.01116 -0.01117 2.61179 R48 2.62701 0.00051 0.00000 0.00258 0.00258 2.62959 R49 2.04857 -0.00020 0.00000 -0.00100 -0.00100 2.04758 R50 2.61772 -0.00010 0.00000 -0.00049 -0.00049 2.61723 R51 2.04643 0.00059 0.00000 0.00294 0.00294 2.04937 A1 1.56447 -0.00217 0.00000 -0.01090 -0.01091 1.55356 A2 1.83427 0.00507 0.00000 0.02550 0.02550 1.85977 A3 1.90997 0.00229 0.00000 0.01152 0.01154 1.92151 A4 2.11351 0.00094 0.00000 0.00475 0.00475 2.11826 A5 2.24074 -0.00309 0.00000 -0.01552 -0.01553 2.22521 A6 1.78814 -0.00596 0.00000 -0.02997 -0.02993 1.75821 A7 1.78790 -0.00335 0.00000 -0.01683 -0.01688 1.77103 A8 1.94867 0.00156 0.00000 0.00785 0.00788 1.95655 A9 2.00946 0.00565 0.00000 0.02842 0.02842 2.03788 A10 2.12099 -0.00285 0.00000 -0.01433 -0.01433 2.10665 A11 2.15266 -0.00280 0.00000 -0.01406 -0.01406 2.13860 A12 1.92887 0.00137 0.00000 0.00687 0.00686 1.93572 A13 2.13212 0.00023 0.00000 0.00117 0.00118 2.13330 A14 2.22218 -0.00160 0.00000 -0.00806 -0.00805 2.21413 A15 2.00164 -0.00645 0.00000 -0.03242 -0.03241 1.96923 A16 1.86011 0.00194 0.00000 0.00978 0.00978 1.86989 A17 1.90178 0.00189 0.00000 0.00952 0.00946 1.91124 A18 1.91453 0.00166 0.00000 0.00834 0.00836 1.92289 A19 1.91477 0.00123 0.00000 0.00621 0.00618 1.92096 A20 1.86566 0.00013 0.00000 0.00064 0.00053 1.86620 A21 1.95716 -0.00239 0.00000 -0.01203 -0.01203 1.94514 A22 1.92085 0.00017 0.00000 0.00087 0.00087 1.92172 A23 1.86892 -0.00123 0.00000 -0.00618 -0.00618 1.86275 A24 1.88099 0.00003 0.00000 0.00013 0.00006 1.88105 A25 1.92887 0.00118 0.00000 0.00596 0.00589 1.93477 A26 1.90695 0.00237 0.00000 0.01194 0.01191 1.91886 A27 1.94449 0.00193 0.00000 0.00969 0.00963 1.95413 A28 1.93068 -0.00209 0.00000 -0.01050 -0.01048 1.92020 A29 1.87018 0.00036 0.00000 0.00182 0.00181 1.87198 A30 1.94535 -0.00143 0.00000 -0.00721 -0.00718 1.93817 A31 1.89469 0.00019 0.00000 0.00094 0.00092 1.89560 A32 1.87515 0.00114 0.00000 0.00575 0.00576 1.88092 A33 1.93653 -0.00063 0.00000 -0.00319 -0.00319 1.93334 A34 1.92317 0.00077 0.00000 0.00387 0.00386 1.92704 A35 1.92657 0.00078 0.00000 0.00393 0.00393 1.93050 A36 1.89507 -0.00023 0.00000 -0.00117 -0.00116 1.89391 A37 1.89743 -0.00040 0.00000 -0.00201 -0.00201 1.89542 A38 1.88389 -0.00031 0.00000 -0.00154 -0.00155 1.88233 A39 1.98356 0.00158 0.00000 0.00796 0.00798 1.99155 A40 2.12325 0.00245 0.00000 0.01232 0.01231 2.13556 A41 2.17635 -0.00403 0.00000 -0.02028 -0.02029 2.15607 A42 1.92785 0.00142 0.00000 0.00716 0.00713 1.93498 A43 2.10288 -0.00036 0.00000 -0.00181 -0.00180 2.10108 A44 2.25226 -0.00107 0.00000 -0.00536 -0.00534 2.24692 A45 2.00000 -0.00239 0.00000 -0.01200 -0.01201 1.98798 A46 2.08592 0.00041 0.00000 0.00208 0.00209 2.08801 A47 2.19678 0.00199 0.00000 0.01000 0.01001 2.20679 A48 2.11326 0.00117 0.00000 0.00588 0.00588 2.11914 A49 2.09300 0.00054 0.00000 0.00269 0.00270 2.09569 A50 2.07682 -0.00170 0.00000 -0.00855 -0.00855 2.06827 A51 2.10770 0.00091 0.00000 0.00458 0.00458 2.11229 A52 2.10227 -0.00117 0.00000 -0.00588 -0.00588 2.09639 A53 2.07321 0.00026 0.00000 0.00130 0.00130 2.07451 A54 2.08550 0.00175 0.00000 0.00881 0.00881 2.09432 A55 2.09544 0.00049 0.00000 0.00246 0.00246 2.09791 A56 2.10224 -0.00224 0.00000 -0.01127 -0.01127 2.09096 A57 2.08986 0.00207 0.00000 0.01043 0.01042 2.10029 A58 2.09038 0.00140 0.00000 0.00706 0.00706 2.09744 A59 2.10294 -0.00348 0.00000 -0.01749 -0.01748 2.08545 A60 2.08216 0.00230 0.00000 0.01157 0.01157 2.09374 A61 2.10191 -0.00226 0.00000 -0.01135 -0.01136 2.09055 A62 2.09909 -0.00004 0.00000 -0.00021 -0.00021 2.09887 A63 2.11124 0.00021 0.00000 0.00107 0.00106 2.11230 A64 2.08409 -0.00109 0.00000 -0.00548 -0.00547 2.07862 A65 2.08773 0.00088 0.00000 0.00443 0.00443 2.09215 A66 2.12248 -0.00871 0.00000 -0.04379 -0.04379 2.07869 A67 2.12063 0.00968 0.00000 0.04867 0.04867 2.16930 A68 2.03985 -0.00096 0.00000 -0.00484 -0.00484 2.03501 A69 2.09098 0.00127 0.00000 0.00640 0.00640 2.09738 A70 2.09298 -0.00080 0.00000 -0.00402 -0.00401 2.08897 A71 2.09921 -0.00047 0.00000 -0.00238 -0.00238 2.09682 A72 2.06614 0.00045 0.00000 0.00224 0.00224 2.06838 A73 2.07771 -0.00089 0.00000 -0.00450 -0.00450 2.07321 A74 2.13932 0.00045 0.00000 0.00227 0.00226 2.14158 A75 2.06429 -0.00046 0.00000 -0.00229 -0.00230 2.06199 A76 2.10161 -0.00002 0.00000 -0.00009 -0.00009 2.10152 A77 2.11727 0.00047 0.00000 0.00239 0.00239 2.11966 A78 2.07453 0.00153 0.00000 0.00772 0.00772 2.08225 A79 2.11851 -0.00036 0.00000 -0.00181 -0.00182 2.11669 A80 2.09014 -0.00117 0.00000 -0.00590 -0.00590 2.08424 A81 2.06514 0.00636 0.00000 0.03198 0.03198 2.09712 A82 2.06081 -0.00452 0.00000 -0.02274 -0.02275 2.03806 A83 2.15710 -0.00183 0.00000 -0.00919 -0.00919 2.14791 A84 3.16742 -0.00228 0.00000 -0.01147 -0.01147 3.15595 A85 3.13769 0.00028 0.00000 0.00143 0.00143 3.13912 D1 -0.01514 0.00072 0.00000 0.00361 0.00360 -0.01154 D2 3.12045 0.00090 0.00000 0.00454 0.00454 3.12500 D3 0.01831 -0.00064 0.00000 -0.00321 -0.00321 0.01510 D4 -3.10400 -0.00054 0.00000 -0.00272 -0.00272 -3.10672 D5 1.14356 0.00054 0.00000 0.00273 0.00270 1.14626 D6 -0.95007 0.00196 0.00000 0.00987 0.00986 -0.94020 D7 -3.02100 -0.00026 0.00000 -0.00130 -0.00127 -3.02227 D8 0.02217 0.00020 0.00000 0.00099 0.00097 0.02314 D9 2.97232 0.00058 0.00000 0.00291 0.00296 2.97529 D10 -0.02967 -0.00002 0.00000 -0.00008 -0.00007 -0.02974 D11 3.11833 0.00045 0.00000 0.00225 0.00226 3.12059 D12 -2.96188 -0.00107 0.00000 -0.00541 -0.00539 -2.96726 D13 0.18613 -0.00061 0.00000 -0.00308 -0.00306 0.18307 D14 -1.16947 -0.00093 0.00000 -0.00469 -0.00469 -1.17415 D15 2.99161 -0.00037 0.00000 -0.00185 -0.00181 2.98980 D16 0.98417 -0.00245 0.00000 -0.01232 -0.01235 0.97182 D17 1.74117 0.00030 0.00000 0.00149 0.00148 1.74265 D18 -0.38094 0.00086 0.00000 0.00432 0.00436 -0.37658 D19 -2.38838 -0.00122 0.00000 -0.00614 -0.00618 -2.39456 D20 -0.00827 -0.00048 0.00000 -0.00239 -0.00239 -0.01066 D21 3.12045 -0.00005 0.00000 -0.00024 -0.00024 3.12021 D22 -0.00871 0.00051 0.00000 0.00257 0.00259 -0.00612 D23 -3.13717 0.00007 0.00000 0.00037 0.00038 -3.13679 D24 0.02272 -0.00036 0.00000 -0.00182 -0.00180 0.02092 D25 -3.12570 -0.00085 0.00000 -0.00425 -0.00422 -3.12992 D26 0.00734 -0.00056 0.00000 -0.00279 -0.00281 0.00453 D27 -3.12804 -0.00077 0.00000 -0.00389 -0.00390 -3.13194 D28 0.00731 0.00005 0.00000 0.00027 0.00027 0.00758 D29 3.11751 0.00065 0.00000 0.00326 0.00324 3.12075 D30 1.18985 0.00009 0.00000 0.00043 0.00043 1.19029 D31 -2.97663 -0.00117 0.00000 -0.00588 -0.00586 -2.98248 D32 -0.89397 0.00241 0.00000 0.01213 0.01215 -0.88182 D33 -3.00121 -0.00054 0.00000 -0.00274 -0.00277 -3.00398 D34 -0.88451 -0.00180 0.00000 -0.00905 -0.00905 -0.89356 D35 1.19815 0.00178 0.00000 0.00896 0.00895 1.20710 D36 -0.95681 0.00130 0.00000 0.00656 0.00655 -0.95026 D37 1.15990 0.00005 0.00000 0.00025 0.00026 1.16015 D38 -3.04063 0.00363 0.00000 0.01826 0.01827 -3.02237 D39 -1.04627 0.00074 0.00000 0.00375 0.00375 -1.04252 D40 1.12789 -0.00125 0.00000 -0.00628 -0.00631 1.12159 D41 -3.11635 -0.00079 0.00000 -0.00399 -0.00401 -3.12035 D42 3.09772 0.00356 0.00000 0.01791 0.01794 3.11566 D43 -1.01130 0.00157 0.00000 0.00788 0.00788 -1.00342 D44 1.02764 0.00202 0.00000 0.01018 0.01018 1.03782 D45 1.00117 0.00076 0.00000 0.00382 0.00384 1.00501 D46 -3.10785 -0.00124 0.00000 -0.00621 -0.00622 -3.11407 D47 -1.06891 -0.00078 0.00000 -0.00392 -0.00392 -1.07283 D48 0.09211 0.00033 0.00000 0.00167 0.00167 0.09378 D49 -3.07272 0.00073 0.00000 0.00369 0.00368 -3.06904 D50 2.22848 -0.00267 0.00000 -0.01344 -0.01346 2.21502 D51 -0.93635 -0.00227 0.00000 -0.01141 -0.01145 -0.94780 D52 -1.98781 -0.00047 0.00000 -0.00237 -0.00232 -1.99014 D53 1.13054 -0.00007 0.00000 -0.00034 -0.00031 1.13023 D54 1.10290 -0.00164 0.00000 -0.00827 -0.00828 1.09462 D55 -3.08086 -0.00184 0.00000 -0.00926 -0.00928 -3.09014 D56 -1.00172 -0.00124 0.00000 -0.00626 -0.00626 -1.00799 D57 -1.06300 0.00071 0.00000 0.00359 0.00360 -1.05940 D58 1.03643 0.00052 0.00000 0.00261 0.00261 1.03904 D59 3.11556 0.00112 0.00000 0.00561 0.00562 3.12118 D60 -3.12494 0.00004 0.00000 0.00022 0.00022 -3.12472 D61 -1.02552 -0.00015 0.00000 -0.00077 -0.00077 -1.02629 D62 1.05362 0.00044 0.00000 0.00223 0.00224 1.05585 D63 2.28146 0.00018 0.00000 0.00093 0.00089 2.28235 D64 -0.86681 0.00041 0.00000 0.00208 0.00204 -0.86477 D65 -1.82805 0.00010 0.00000 0.00052 0.00056 -1.82749 D66 1.30686 0.00033 0.00000 0.00167 0.00170 1.30856 D67 0.24559 0.00022 0.00000 0.00109 0.00110 0.24669 D68 -2.90268 0.00045 0.00000 0.00224 0.00224 -2.90044 D69 -0.01858 0.00048 0.00000 0.00243 0.00243 -0.01616 D70 -3.12646 -0.00011 0.00000 -0.00058 -0.00058 -3.12704 D71 3.10161 0.00039 0.00000 0.00196 0.00196 3.10356 D72 -0.00628 -0.00021 0.00000 -0.00105 -0.00105 -0.00732 D73 3.00715 -0.00047 0.00000 -0.00237 -0.00238 3.00476 D74 -0.15054 -0.00012 0.00000 -0.00060 -0.00061 -0.15115 D75 -0.16967 0.00011 0.00000 0.00054 0.00054 -0.16913 D76 2.95582 0.00046 0.00000 0.00230 0.00232 2.95814 D77 3.12510 0.00026 0.00000 0.00130 0.00130 3.12640 D78 -0.01783 -0.00001 0.00000 -0.00005 -0.00005 -0.01788 D79 -0.00054 -0.00011 0.00000 -0.00055 -0.00055 -0.00109 D80 3.13971 -0.00038 0.00000 -0.00190 -0.00190 3.13781 D81 -3.12410 -0.00032 0.00000 -0.00162 -0.00161 -3.12571 D82 0.00026 -0.00004 0.00000 -0.00021 -0.00021 0.00005 D83 0.00174 0.00005 0.00000 0.00024 0.00024 0.00198 D84 3.12609 0.00033 0.00000 0.00165 0.00165 3.12774 D85 -0.00045 0.00010 0.00000 0.00048 0.00048 0.00004 D86 -3.14091 -0.00011 0.00000 -0.00053 -0.00054 -3.14145 D87 -3.14072 0.00036 0.00000 0.00182 0.00182 -3.13889 D88 0.00200 0.00016 0.00000 0.00080 0.00080 0.00280 D89 -3.13995 -0.00013 0.00000 -0.00067 -0.00067 -3.14062 D90 0.00028 -0.00002 0.00000 -0.00012 -0.00012 0.00016 D91 0.00052 0.00007 0.00000 0.00035 0.00035 0.00087 D92 3.14074 0.00018 0.00000 0.00091 0.00090 -3.14154 D93 3.14111 0.00008 0.00000 0.00038 0.00038 3.14150 D94 0.00762 -0.00008 0.00000 -0.00039 -0.00039 0.00723 D95 0.00089 -0.00003 0.00000 -0.00017 -0.00017 0.00072 D96 -3.13260 -0.00019 0.00000 -0.00095 -0.00095 -3.13355 D97 -0.00190 0.00002 0.00000 0.00009 0.00009 -0.00181 D98 -3.12622 -0.00024 0.00000 -0.00122 -0.00123 -3.12745 D99 3.13160 0.00016 0.00000 0.00082 0.00082 3.13242 D100 0.00728 -0.00010 0.00000 -0.00050 -0.00050 0.00678 D101 3.14045 0.00013 0.00000 0.00067 0.00061 3.14106 D102 -0.00731 0.00018 0.00000 0.00090 0.00086 -0.00646 D103 0.02107 -0.00039 0.00000 -0.00198 -0.00199 0.01908 D104 -3.12670 -0.00035 0.00000 -0.00175 -0.00174 -3.12844 D105 0.01293 -0.00029 0.00000 -0.00148 -0.00155 0.01137 D106 3.13626 0.00024 0.00000 0.00121 0.00116 3.13743 D107 3.13233 -0.00002 0.00000 -0.00009 -0.00011 3.13222 D108 -0.02751 0.00052 0.00000 0.00260 0.00261 -0.02491 D109 3.13119 0.00028 0.00000 0.00139 0.00140 3.13259 D110 -0.00442 0.00007 0.00000 0.00035 0.00035 -0.00407 D111 -0.00421 0.00023 0.00000 0.00116 0.00115 -0.00306 D112 -3.13982 0.00002 0.00000 0.00012 0.00010 -3.13972 D113 3.14001 -0.00003 0.00000 -0.00014 -0.00014 3.13987 D114 0.00357 -0.00016 0.00000 -0.00080 -0.00080 0.00277 D115 -0.00761 0.00018 0.00000 0.00092 0.00094 -0.00667 D116 3.13914 0.00005 0.00000 0.00027 0.00027 3.13942 D117 0.00204 -0.00013 0.00000 -0.00063 -0.00063 0.00141 D118 -3.14130 0.00002 0.00000 0.00012 0.00010 -3.14120 D119 3.13842 0.00000 0.00000 0.00002 0.00003 3.13846 D120 -0.00491 0.00015 0.00000 0.00077 0.00076 -0.00415 D121 3.13945 0.00040 0.00000 0.00202 0.00196 3.14142 D122 0.01608 -0.00024 0.00000 -0.00119 -0.00120 0.01487 D123 -0.00042 0.00026 0.00000 0.00129 0.00124 0.00082 D124 -3.12380 -0.00038 0.00000 -0.00193 -0.00192 -3.12572 Item Value Threshold Converged? Maximum Force 0.009942 0.000002 NO RMS Force 0.002050 0.000001 NO Maximum Displacement 0.429903 0.000006 NO RMS Displacement 0.088153 0.000004 NO Predicted change in Energy=-2.716755D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.882524 8.128799 6.750644 2 9 0 -1.761970 11.053466 2.883386 3 9 0 2.401053 9.093743 0.009288 4 8 0 1.183467 8.397544 4.535786 5 7 0 1.013624 11.353467 5.007922 6 7 0 2.307463 11.059850 5.272196 7 7 0 2.117382 13.041997 4.148479 8 7 0 -0.442470 7.352947 6.548730 9 7 0 3.580941 3.863328 12.006354 10 6 0 2.913151 12.111651 4.739603 11 6 0 0.931431 12.519422 4.324296 12 6 0 -0.030429 10.391359 5.223976 13 6 0 0.057008 9.188991 4.264935 14 6 0 -1.249158 8.343378 4.438244 15 6 0 -1.278904 7.138647 3.498736 16 6 0 -1.397207 7.916889 5.862732 17 6 0 -2.141749 7.388235 8.108542 18 6 0 -0.837195 7.047022 7.830163 19 6 0 2.823444 4.405596 11.314162 20 6 0 0.101254 6.382700 8.738124 21 6 0 -0.199923 6.199503 10.092548 22 6 0 0.687011 5.553483 10.941155 23 6 0 1.904617 5.073411 10.446490 24 6 0 2.216711 5.251014 9.093998 25 6 0 1.320697 5.900389 8.254903 26 6 0 0.185960 9.655346 2.821499 27 6 0 1.235146 9.167365 2.041908 28 6 0 1.373126 9.576275 0.725944 29 6 0 0.500568 10.463266 0.124198 30 6 0 -0.561127 10.953311 0.878512 31 6 0 -0.705568 10.541828 2.193042 32 1 0 3.987420 12.214021 4.790729 33 1 0 -0.014988 12.930299 3.994711 34 1 0 1.045591 8.011787 5.418314 35 1 0 -2.095774 8.998333 4.194942 36 1 0 -2.702432 7.229576 9.017641 37 1 0 -1.139333 6.567267 10.496855 38 1 0 0.439902 5.418648 11.988671 39 1 0 3.155660 4.874258 8.704004 40 1 0 1.558294 6.025623 7.203972 41 1 0 1.943947 8.472017 2.471925 42 1 0 0.644933 10.759615 -0.907972 43 1 0 -1.276249 11.651306 0.457202 44 1 0 -0.979703 10.911540 5.089501 45 1 0 -0.000356 10.045919 6.263796 46 1 0 -0.457980 6.452399 3.722219 47 1 0 -2.223094 6.596459 3.603442 48 1 0 -1.191028 7.459722 2.459514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.976444 0.000000 3 F 8.619349 5.425101 0.000000 4 O 4.637898 4.296504 4.738818 0.000000 5 N 5.349349 3.508216 5.658414 2.998206 0.000000 6 N 6.141077 4.718765 5.618944 2.982204 1.352801 7 N 7.477288 4.539173 5.727310 4.753225 2.192728 8 N 2.568380 5.373050 7.340320 2.790483 4.527522 9 N 9.359119 12.785669 13.140737 9.061809 10.567467 10 C 7.314180 5.140239 5.634349 4.102187 2.062774 11 C 6.301665 3.388165 5.702136 4.134988 1.354087 12 C 3.947700 2.985797 5.898210 2.433608 1.436098 13 C 3.992944 2.948495 4.859439 1.403089 2.480343 14 C 2.839211 3.166249 5.788156 2.435182 3.808589 15 C 3.758577 3.992219 5.435139 2.953568 5.029716 16 C 1.743404 4.341389 7.076339 2.941376 4.284025 17 C 1.714954 6.393778 9.441595 4.984009 5.940815 18 C 2.553228 6.432527 8.708697 4.093886 5.471384 19 C 8.200366 11.674681 12.245705 8.035642 9.555994 20 C 3.987714 7.717876 9.425041 4.784393 6.281349 21 C 4.699665 8.830230 10.808045 6.133739 7.340945 22 C 6.077352 10.058576 11.617964 7.025944 8.303598 23 C 6.775794 10.315302 11.195745 6.819555 8.355297 24 C 6.306754 9.384564 9.865723 5.634317 7.442000 25 C 4.989556 8.056688 8.908133 4.481790 6.353994 26 C 5.213839 2.398542 3.623612 2.348588 2.889479 27 C 6.340821 3.639804 2.344419 2.610503 3.691254 28 C 7.516830 4.082337 1.342784 3.992527 4.650052 29 C 7.797745 3.616702 2.345344 4.918909 4.990636 30 C 6.917275 2.339141 3.603894 4.790743 4.437567 31 C 5.597641 1.361740 4.064090 3.695248 3.396753 32 H 8.229607 6.167684 5.925779 4.742641 3.103415 33 H 6.234768 2.794547 6.036556 4.719632 2.137999 34 H 4.149563 4.853871 5.680270 0.972971 3.366938 35 H 2.811881 2.460726 6.144123 3.351200 3.984464 36 H 2.445467 7.289422 10.520033 6.045774 6.847875 37 H 4.417148 8.858813 11.353699 6.654296 7.594164 38 H 6.769074 10.931862 12.682982 8.060533 9.180527 39 H 7.132132 9.810468 9.693893 5.803200 7.760766 40 H 4.934543 7.414231 7.866834 3.589668 5.788369 41 H 6.459106 4.535086 2.580711 2.200773 3.949625 42 H 8.832810 4.500437 2.588524 5.958515 5.957046 43 H 7.388882 2.545527 4.501589 5.768190 5.103066 44 H 3.758161 2.345000 6.367296 3.362451 2.043357 45 H 3.495606 3.942791 6.766998 2.665444 2.077271 46 H 4.226119 4.855291 5.379277 2.672046 5.276279 47 H 3.561992 4.538284 6.366876 3.964572 5.922671 48 H 4.660753 3.663419 4.645071 3.290691 5.149382 6 7 8 9 10 6 N 0.000000 7 N 2.286433 0.000000 8 N 4.788820 6.684260 0.000000 9 N 9.937835 12.171120 7.625676 0.000000 10 C 1.325443 1.359492 6.097409 11.013012 0.000000 11 C 2.218632 1.307851 5.790352 11.872737 2.065422 12 C 2.432066 3.577103 3.340165 10.082551 3.443644 13 C 3.095034 4.370853 2.972584 10.035455 4.113976 14 C 4.552389 5.787450 2.466952 10.033793 5.622767 15 C 5.602055 6.841525 3.169860 10.330798 6.621468 16 C 4.894028 6.446528 1.303897 8.885799 6.118548 17 C 6.428149 8.110938 2.306904 7.769626 7.694960 18 C 5.703933 7.630468 1.375307 6.862682 7.019054 19 C 9.002815 11.244241 6.485554 1.160598 10.129963 20 C 6.225411 8.335217 2.455699 5.397851 7.530989 21 C 7.290113 9.355297 3.734690 4.838936 8.561469 22 C 8.067405 10.210986 4.879261 3.516547 9.296478 23 C 7.922945 10.159162 5.088972 2.589892 9.117155 24 C 6.953918 9.228620 4.238839 3.502659 8.155619 25 C 6.040718 8.276472 2.851264 4.830291 7.312524 26 C 3.532608 4.118333 4.425858 11.376947 4.141270 27 C 3.894371 4.497639 5.139840 11.529343 4.331521 28 C 4.872616 4.927361 6.491873 12.835882 4.990918 29 C 5.488412 5.045669 7.199862 13.936768 5.462571 30 C 5.248297 4.714839 6.717744 13.829442 5.321690 31 C 4.339112 4.247778 5.404646 12.620524 4.695150 32 H 2.094320 2.143611 6.807682 11.043756 1.080346 33 H 3.244122 2.140823 6.149196 12.622484 3.130343 34 H 3.302175 5.297568 1.981473 8.187795 4.556020 35 H 4.979842 5.839868 3.313763 10.936706 5.922730 36 H 7.334739 8.984630 3.349353 7.729477 8.583183 37 H 7.704594 9.634843 4.085413 5.645429 8.961516 38 H 8.967830 11.063362 5.840638 3.505062 10.171638 39 H 7.124485 9.409718 4.871924 3.479707 8.255613 40 H 5.443937 7.673208 2.488813 5.641763 6.704363 41 H 3.830214 4.870896 4.854652 10.715647 4.396436 42 H 6.406920 5.739779 8.269839 14.931803 6.234414 43 H 6.031333 5.203487 7.501852 14.752214 6.008489 44 H 3.295577 3.875087 3.883498 10.877483 4.088643 45 H 2.708755 4.235075 2.743857 9.166630 3.883160 46 H 5.592737 7.087806 2.966546 9.573039 6.665338 47 H 6.575146 7.789850 3.523864 10.571932 7.621628 48 H 5.754263 6.705220 4.158537 11.262678 6.609352 11 12 13 14 15 11 C 0.000000 12 C 2.502649 0.000000 13 C 3.443822 1.540485 0.000000 14 C 4.712462 2.509363 1.565620 0.000000 15 C 5.875361 3.887837 2.564299 1.528051 0.000000 16 C 5.382625 2.898119 2.507177 1.494315 2.491613 17 C 7.077714 4.668742 4.780227 3.896165 4.696499 18 C 6.735451 4.315979 4.254231 3.654500 4.354856 19 C 10.875298 9.003572 8.956876 8.909010 9.240114 20 C 7.604631 5.332534 5.280780 4.914960 5.470601 21 C 8.630995 6.426771 6.554703 6.137447 6.747189 22 C 9.610768 7.523689 7.627957 7.336219 7.859209 23 C 9.688727 7.700625 7.652665 7.532463 7.916520 24 C 8.788160 6.815413 6.594833 6.576550 6.862175 25 C 7.707969 5.583983 5.322749 5.209533 5.559886 26 C 3.319195 2.521990 1.522374 2.528772 2.989691 27 C 4.066672 3.636674 2.516014 3.548683 3.543796 28 C 4.669619 4.781905 3.795604 4.709308 4.545731 29 C 4.696194 5.127851 4.355023 5.115316 5.060347 30 C 4.068644 4.413671 3.868175 4.467307 4.683208 31 C 3.336598 3.108860 2.589292 3.188982 3.689877 32 H 3.106428 4.433160 4.987525 6.521340 7.427169 33 H 1.083123 2.820913 3.751745 4.770717 5.948673 34 H 4.639901 2.618769 1.921819 2.517213 3.138539 35 H 4.645296 2.695382 2.162341 1.097688 2.147187 36 H 7.950781 5.615013 5.834555 4.931879 5.700264 37 H 8.821377 6.607314 6.865966 6.314539 7.022793 38 H 10.459696 8.408933 8.603382 8.271391 8.831290 39 H 9.087220 7.259488 6.922709 7.045135 7.203307 40 H 7.131263 5.050156 4.571509 4.571983 4.797634 41 H 4.564861 3.893048 2.699903 3.752184 3.635792 42 H 5.527714 6.180009 5.437967 6.165047 6.019272 43 H 4.536727 5.085437 4.726457 5.176081 5.441969 44 H 2.612136 1.090776 2.172983 2.663118 4.105457 45 H 3.278430 1.096110 2.175560 2.791199 4.210994 46 H 6.253137 4.237155 2.837021 2.171281 1.093068 47 H 6.749233 4.672812 3.515346 2.167296 1.093812 48 H 5.795068 4.193297 2.794192 2.167857 1.091235 16 17 18 19 20 16 C 0.000000 17 C 2.424351 0.000000 18 C 2.222852 1.376874 0.000000 19 C 7.737000 6.620066 5.702250 0.000000 20 C 3.587060 2.537427 1.465060 4.237362 0.000000 21 C 4.719561 3.019943 2.498558 3.721718 1.399548 22 C 5.976624 4.403623 3.772549 2.453798 2.425708 23 C 6.324417 5.215121 4.272919 1.429361 2.808002 24 C 5.532484 4.953283 3.761551 2.451935 2.425391 25 C 4.144365 3.771424 2.480256 3.721790 1.397558 26 C 3.844183 6.205710 5.739069 10.326738 6.761940 27 C 4.805379 7.167480 6.503411 10.543805 7.340257 28 C 6.067528 8.464314 7.858280 11.872224 8.718463 29 C 6.558685 8.954741 8.534766 12.934697 9.539925 30 C 5.895875 8.214710 7.978770 12.776177 9.116070 31 C 4.564569 6.855721 6.633863 11.545653 7.796627 32 H 6.971997 8.477193 7.694995 10.241168 8.042917 33 H 5.525786 7.222271 7.071045 11.588858 8.086070 34 H 2.484708 4.217259 3.208220 7.136274 3.816652 35 H 2.106903 4.232114 4.313522 9.796695 5.684098 36 H 3.482738 1.079815 2.218679 6.616961 2.942105 37 H 4.833537 2.717143 2.726297 4.587419 2.160152 38 H 6.866099 5.059604 4.644972 2.676286 3.407365 39 H 6.169200 5.893827 4.628973 2.672627 3.406752 40 H 3.756435 4.045401 2.678383 4.595514 2.145714 41 H 4.792604 7.045491 6.202909 9.772126 6.857551 42 H 7.621932 10.021443 9.609113 13.946327 10.606608 43 H 6.571168 8.801469 8.703606 13.681424 9.911074 44 H 3.120918 4.783162 4.739836 9.774336 5.915345 45 H 2.577754 3.879683 3.485282 8.080427 4.421741 46 H 2.758383 4.790688 4.168044 8.520255 5.047465 47 H 2.744087 4.574871 4.470894 9.472202 5.640322 48 H 3.439972 5.728918 5.398092 10.190607 6.500070 21 22 23 24 25 21 C 0.000000 22 C 1.387129 0.000000 23 C 2.412975 1.399188 0.000000 24 C 2.781520 2.417325 1.399350 0.000000 25 C 2.403892 2.781699 2.414107 1.388744 0.000000 26 C 8.059771 9.110715 9.060264 7.928829 6.701433 27 C 8.699451 9.620664 9.372601 8.126084 7.020096 28 C 10.080196 11.000188 10.726009 9.457475 8.378550 29 C 10.864546 11.880542 11.729092 10.515228 9.359530 30 C 10.374374 11.487940 11.497797 10.379152 9.136981 31 C 9.028492 10.166235 10.238948 9.173637 7.899042 32 H 9.045306 9.647964 9.344197 8.374784 7.679444 33 H 9.084132 10.156934 10.346064 9.484442 8.327840 34 H 5.165670 6.055874 5.886810 4.743843 3.546818 35 H 6.797754 8.069837 8.395832 7.526000 6.144332 36 H 2.911877 4.242348 5.283518 5.302689 4.305122 37 H 1.086833 2.135578 3.391132 3.868277 3.394529 38 H 2.148113 1.084681 2.154739 3.400630 3.866380 39 H 3.865782 3.400061 2.154304 1.084281 2.149820 40 H 3.386064 3.866339 3.397141 2.146096 1.084707 41 H 8.236164 9.045749 8.668665 7.368928 6.359602 42 H 11.938168 12.942464 12.761016 11.526256 10.393604 43 H 11.122973 12.286216 12.376287 11.303041 10.031017 44 H 6.916779 8.107315 8.432104 7.635091 6.357928 45 H 5.430847 6.521667 6.771240 5.993042 4.784883 46 H 6.380568 7.364244 7.259428 6.119911 4.900371 47 H 6.808766 7.962319 8.135415 7.188066 5.888892 48 H 7.799594 8.893763 8.892091 7.778654 6.505906 26 27 28 29 30 26 C 0.000000 27 C 1.395235 0.000000 28 C 2.409764 1.384921 0.000000 29 C 2.833222 2.428286 1.382102 0.000000 30 C 2.453172 2.787417 2.379252 1.391521 0.000000 31 C 1.405572 2.382932 2.721330 2.396049 1.384981 32 H 4.987562 4.940965 5.505879 6.082744 6.130588 33 H 3.484555 4.419949 4.884789 4.618757 3.730609 34 H 3.191190 3.573711 4.957140 5.859561 5.643041 35 H 2.743050 3.969780 4.939760 5.045589 4.144368 36 H 7.253919 8.241383 9.532544 9.990459 9.203087 37 H 8.378766 9.158864 10.527928 11.200897 10.586984 38 H 10.102036 10.659427 12.041834 12.892539 12.452718 39 H 8.141362 8.154916 9.430580 10.578260 10.583370 40 H 5.853568 6.051601 7.389605 8.422271 8.293703 41 H 2.147787 1.082045 2.143286 3.400035 3.869262 42 H 3.916506 3.403734 2.144817 1.083531 2.164168 43 H 3.422253 3.871481 3.375968 2.163194 1.084480 44 H 2.842644 4.151569 5.134136 5.200613 4.231948 45 H 3.469389 4.485829 5.724929 6.174120 5.489910 46 H 3.388927 3.614023 4.699916 5.472807 5.324990 47 H 3.971368 4.583380 5.485626 5.871599 5.400884 48 H 2.616849 2.996125 3.749660 4.163709 3.886066 31 32 33 34 35 31 C 0.000000 32 H 5.618570 0.000000 33 H 3.070456 4.143183 0.000000 34 H 4.457583 5.167881 5.229076 0.000000 35 H 2.884901 6.906581 4.453103 3.512561 0.000000 36 H 7.844338 9.352304 8.059183 5.254968 5.172520 37 H 9.216214 9.525193 9.166800 5.714203 6.821948 38 H 11.113659 10.515338 10.978854 7.089486 8.943490 39 H 9.456377 8.359287 9.855468 5.009215 8.057121 40 H 7.115518 7.072529 7.774904 2.719611 5.589587 41 H 3.373696 4.853372 5.102214 3.114492 4.423250 42 H 3.389332 6.764813 5.402190 6.908906 6.054198 43 H 2.137699 6.841221 3.967439 6.576448 4.656242 44 H 2.932799 5.143736 2.490909 3.552253 2.388768 45 H 4.161043 4.772101 3.669960 2.438553 3.125439 46 H 4.372998 7.355242 6.498745 2.751209 3.063921 47 H 4.456238 8.457963 6.719104 3.997650 2.476909 48 H 3.131463 7.406365 5.802337 3.749898 2.489498 36 37 38 39 40 36 H 0.000000 37 H 2.251667 0.000000 38 H 4.688363 2.457402 0.000000 39 H 6.321640 4.952531 4.296596 0.000000 40 H 4.784630 4.291112 4.951016 2.475341 0.000000 41 H 8.122740 8.805350 10.107109 7.297323 5.340959 42 H 11.053679 12.281265 13.960349 11.546916 9.436554 43 H 9.739959 11.254369 13.219908 11.557679 9.230485 44 H 5.652870 6.938132 8.932283 8.161779 5.897847 45 H 4.776680 5.596167 7.374257 6.531549 4.413174 46 H 5.803711 6.809782 8.379085 6.353511 4.045999 47 H 5.472125 6.978146 8.876420 7.610039 5.252482 48 H 6.733969 8.086903 9.880828 8.035669 5.667919 41 42 43 44 45 41 H 0.000000 42 H 4.283019 0.000000 43 H 4.953448 2.519871 0.000000 44 H 4.620682 6.215481 4.700360 0.000000 45 H 4.542661 7.236021 6.158059 1.757096 0.000000 46 H 3.378068 6.419283 6.193426 4.693144 4.425203 47 H 4.707683 6.775714 6.028833 4.730150 4.890482 48 H 3.294384 5.059645 4.646062 4.344714 4.751703 46 47 48 46 H 0.000000 47 H 1.774961 0.000000 48 H 1.773833 1.766056 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2396256 0.0695619 0.0651725 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3126.7314983701 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= 0.040379 0.003388 -0.003995 Rot= 0.999999 -0.000075 0.000530 -0.000944 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= 39552483. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3053 1665. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1309. Iteration 1 A^-1*A deviation from orthogonality is 3.24D-15 for 2760 2648. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28618366 A.U. after 12 cycles NFock= 12 Conv=0.53D-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 0.001492746 -0.002177092 0.001476078 2 9 0.002434852 -0.002383186 0.003043322 3 9 0.003730579 -0.002151332 -0.002530444 4 8 0.003234755 0.000358994 0.001230863 5 7 -0.005843122 0.000965649 -0.004019035 6 7 0.001475455 0.006732498 -0.001150472 7 7 0.012389989 0.001889892 -0.000573295 8 7 0.002531539 -0.001479582 0.000363926 9 7 0.012500648 -0.009257002 0.012185511 10 6 0.011797834 0.001539876 0.001198444 11 6 -0.015323707 -0.006122653 0.002265980 12 6 -0.003760520 0.000066559 0.005211197 13 6 -0.007445645 -0.001711571 -0.004292458 14 6 -0.002338820 0.003661218 -0.003935588 15 6 -0.001069345 -0.001047275 0.002179267 16 6 -0.002631603 0.000058187 -0.001017118 17 6 0.000764251 0.000375937 0.000632482 18 6 -0.003052506 -0.000779524 0.001854754 19 6 -0.014301025 0.010826458 -0.014536250 20 6 -0.003386312 0.001600733 -0.001422105 21 6 -0.000663970 -0.001249870 0.005642824 22 6 -0.005430645 0.002293473 0.000796335 23 6 0.003516741 -0.002330620 0.002653810 24 6 -0.000574525 0.001397728 -0.004761880 25 6 0.006140266 -0.003051455 -0.000618351 26 6 -0.003057032 0.002009028 -0.002999133 27 6 0.000407540 0.001486198 -0.000114003 28 6 -0.000382676 0.000294035 0.001438717 29 6 -0.003055508 0.002209879 -0.001246941 30 6 0.001390759 -0.000817087 -0.000639108 31 6 0.002458536 -0.002395831 0.003552012 32 1 0.001238540 0.000288794 0.000073942 33 1 0.000040021 -0.000780045 0.000764517 34 1 -0.000848301 -0.001368387 0.000022463 35 1 0.000858545 -0.000357651 -0.000805534 36 1 -0.000190562 0.000250928 0.000651067 37 1 0.000965330 -0.000024576 -0.000035716 38 1 -0.000161138 0.000170000 0.000035858 39 1 0.000374081 0.000107504 -0.000325588 40 1 0.000514780 0.000008354 0.000121218 41 1 0.000154674 0.000241375 -0.000001695 42 1 0.000094759 0.000168767 -0.000148065 43 1 -0.000063309 -0.000393321 0.000586248 44 1 -0.000837977 0.000425477 -0.000585829 45 1 0.002336701 -0.000262242 -0.001716946 46 1 0.000149842 0.000542426 -0.000098337 47 1 0.001083013 -0.000068526 0.000441272 48 1 0.000341475 0.000238862 -0.000848216 ------------------------------------------------------------------- Cartesian Forces: Max 0.015323707 RMS 0.003849361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019751457 RMS 0.002662153 Search for a local minimum. Step number 18 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 18 13 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.97596. Iteration 1 RMS(Cart)= 0.09607674 RMS(Int)= 0.00268825 Iteration 2 RMS(Cart)= 0.00446300 RMS(Int)= 0.00001182 Iteration 3 RMS(Cart)= 0.00002504 RMS(Int)= 0.00000517 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000517 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29456 0.00056 -0.00208 0.00000 -0.00208 3.29247 R2 3.24079 -0.00108 -0.00432 0.00000 -0.00432 3.23648 R3 2.57331 -0.00124 -0.00156 0.00000 -0.00156 2.57175 R4 2.53749 0.00498 0.00777 0.00000 0.00777 2.54526 R5 2.65145 0.00273 0.01151 0.00000 0.01151 2.66297 R6 1.83865 0.00068 0.00153 0.00000 0.00153 1.84018 R7 2.55642 0.00827 0.01072 0.00000 0.01071 2.56714 R8 2.55885 -0.00265 -0.00832 0.00000 -0.00833 2.55053 R9 2.71383 0.00745 0.01764 0.00000 0.01764 2.73147 R10 2.50472 0.00196 0.00224 0.00000 0.00225 2.50697 R11 2.56907 0.00038 -0.00007 0.00000 -0.00006 2.56901 R12 2.47148 0.01776 0.02797 0.00000 0.02797 2.49945 R13 2.46401 0.00338 0.00668 0.00000 0.00668 2.47069 R14 2.59895 0.00330 0.00641 0.00000 0.00641 2.60536 R15 2.19321 0.01975 0.01606 0.00000 0.01606 2.20927 R16 2.04156 0.00126 0.00212 0.00000 0.00212 2.04368 R17 2.04681 -0.00057 -0.00252 0.00000 -0.00252 2.04429 R18 2.91109 0.00440 0.02028 0.00000 0.02028 2.93137 R19 2.06127 0.00100 0.00196 0.00000 0.00196 2.06323 R20 2.07135 -0.00148 -0.00638 0.00000 -0.00638 2.06497 R21 2.95859 0.00237 -0.00087 0.00000 -0.00087 2.95772 R22 2.87687 -0.00107 -0.00453 0.00000 -0.00453 2.87234 R23 2.88760 -0.00078 -0.00048 0.00000 -0.00048 2.88711 R24 2.82385 0.00462 0.01086 0.00000 0.01086 2.83470 R25 2.07433 -0.00070 -0.00618 0.00000 -0.00618 2.06815 R26 2.06560 -0.00025 -0.00104 0.00000 -0.00104 2.06456 R27 2.06701 -0.00086 -0.00325 0.00000 -0.00325 2.06376 R28 2.06214 0.00090 0.00336 0.00000 0.00336 2.06550 R29 2.60191 -0.00175 -0.00275 0.00000 -0.00275 2.59916 R30 2.04055 0.00061 0.00124 0.00000 0.00124 2.04179 R31 2.76856 -0.00071 -0.00250 0.00000 -0.00250 2.76606 R32 2.70110 -0.00332 -0.01078 0.00000 -0.01078 2.69032 R33 2.64476 0.00396 0.00893 0.00000 0.00893 2.65369 R34 2.64100 0.00537 0.01186 0.00000 0.01186 2.65286 R35 2.62129 -0.00314 -0.00715 0.00000 -0.00715 2.61414 R36 2.05382 -0.00086 -0.00267 0.00000 -0.00267 2.05115 R37 2.64408 0.00439 0.01046 0.00000 0.01046 2.65454 R38 2.04975 0.00005 0.00007 0.00000 0.00007 2.04982 R39 2.64439 0.00329 0.00739 0.00000 0.00739 2.65178 R40 2.62435 -0.00338 -0.00755 0.00000 -0.00755 2.61679 R41 2.04899 0.00040 0.00119 0.00000 0.00119 2.05018 R42 2.04980 -0.00000 -0.00032 0.00000 -0.00032 2.04948 R43 2.63661 0.00146 0.00116 0.00000 0.00116 2.63777 R44 2.65615 -0.01021 -0.01958 0.00000 -0.01958 2.63657 R45 2.61712 0.00220 0.00356 0.00000 0.00355 2.62068 R46 2.04477 -0.00005 0.00094 0.00000 0.00094 2.04571 R47 2.61179 0.00357 0.00901 0.00000 0.00901 2.62081 R48 2.62959 -0.00008 -0.00163 0.00000 -0.00163 2.62796 R49 2.04758 0.00020 0.00051 0.00000 0.00051 2.04809 R50 2.61723 0.00018 0.00034 0.00000 0.00034 2.61757 R51 2.04937 -0.00044 -0.00101 0.00000 -0.00101 2.04836 A1 1.55356 0.00278 0.00644 0.00000 0.00644 1.56001 A2 1.85977 -0.00019 -0.00277 0.00000 -0.00277 1.85700 A3 1.92151 -0.00478 -0.00668 0.00000 -0.00666 1.91485 A4 2.11826 0.00435 0.00558 0.00000 0.00562 2.12388 A5 2.22521 0.00065 0.01436 0.00000 0.01440 2.23961 A6 1.75821 0.00963 0.01779 0.00000 0.01778 1.77599 A7 1.77103 0.00376 0.00889 0.00000 0.00890 1.77992 A8 1.95655 -0.00027 -0.00291 0.00000 -0.00291 1.95364 A9 2.03788 -0.00739 -0.01612 0.00000 -0.01612 2.02176 A10 2.10665 0.00384 0.00742 0.00000 0.00742 2.11408 A11 2.13860 0.00355 0.00871 0.00000 0.00870 2.14730 A12 1.93572 -0.00120 -0.00352 0.00000 -0.00353 1.93220 A13 2.13330 -0.00032 0.00091 0.00000 0.00092 2.13422 A14 2.21413 0.00151 0.00253 0.00000 0.00254 2.21666 A15 1.96923 0.00304 -0.00225 0.00000 -0.00225 1.96698 A16 1.86989 -0.00090 0.00819 0.00000 0.00819 1.87808 A17 1.91124 -0.00137 -0.02455 0.00000 -0.02455 1.88669 A18 1.92289 -0.00149 0.00987 0.00000 0.00987 1.93276 A19 1.92096 -0.00066 -0.01445 0.00000 -0.01444 1.90651 A20 1.86620 0.00129 0.02457 0.00000 0.02456 1.89076 A21 1.94514 -0.00087 -0.02848 0.00000 -0.02848 1.91666 A22 1.92172 -0.00025 0.00363 0.00000 0.00362 1.92534 A23 1.86275 0.00181 0.00355 0.00000 0.00356 1.86630 A24 1.88105 0.00233 0.02283 0.00000 0.02283 1.90388 A25 1.93477 -0.00243 -0.00882 0.00000 -0.00882 1.92595 A26 1.91886 -0.00066 0.00675 0.00000 0.00675 1.92562 A27 1.95413 -0.00114 -0.01564 0.00000 -0.01564 1.93849 A28 1.92020 0.00289 0.00092 0.00000 0.00092 1.92112 A29 1.87198 -0.00049 0.00874 0.00000 0.00874 1.88072 A30 1.93817 -0.00202 -0.01162 0.00000 -0.01162 1.92655 A31 1.89560 0.00110 0.00975 0.00000 0.00975 1.90535 A32 1.88092 -0.00028 0.00942 0.00000 0.00942 1.89034 A33 1.93334 -0.00062 -0.00804 0.00000 -0.00804 1.92530 A34 1.92704 0.00027 0.00509 0.00000 0.00509 1.93212 A35 1.93050 0.00013 0.00114 0.00000 0.00114 1.93163 A36 1.89391 0.00002 -0.00008 0.00000 -0.00008 1.89383 A37 1.89542 -0.00002 -0.00455 0.00000 -0.00455 1.89088 A38 1.88233 0.00024 0.00656 0.00000 0.00656 1.88890 A39 1.99155 -0.00275 -0.00404 0.00000 -0.00404 1.98751 A40 2.13556 -0.00001 0.00885 0.00000 0.00885 2.14441 A41 2.15607 0.00276 -0.00483 0.00000 -0.00483 2.15124 A42 1.93498 -0.00101 -0.00345 0.00000 -0.00345 1.93154 A43 2.10108 0.00052 0.00073 0.00000 0.00073 2.10181 A44 2.24692 0.00049 0.00273 0.00000 0.00273 2.24964 A45 1.98798 0.00127 0.00407 0.00000 0.00407 1.99205 A46 2.08801 0.00002 -0.00045 0.00000 -0.00045 2.08756 A47 2.20679 -0.00127 -0.00324 0.00000 -0.00324 2.20355 A48 2.11914 -0.00096 -0.00327 0.00000 -0.00327 2.11587 A49 2.09569 0.00004 0.00062 0.00000 0.00062 2.09631 A50 2.06827 0.00092 0.00274 0.00000 0.00274 2.07101 A51 2.11229 -0.00057 -0.00117 0.00000 -0.00117 2.11111 A52 2.09639 0.00051 0.00061 0.00000 0.00061 2.09700 A53 2.07451 0.00006 0.00051 0.00000 0.00051 2.07503 A54 2.09432 -0.00066 -0.00226 0.00000 -0.00226 2.09206 A55 2.09791 0.00011 0.00226 0.00000 0.00227 2.10017 A56 2.09096 0.00055 -0.00002 0.00000 -0.00002 2.09094 A57 2.10029 -0.00072 -0.00420 0.00000 -0.00420 2.09609 A58 2.09744 -0.00077 0.00028 0.00000 0.00028 2.09772 A59 2.08545 0.00149 0.00392 0.00000 0.00392 2.08937 A60 2.09374 -0.00060 -0.00134 0.00000 -0.00134 2.09239 A61 2.09055 0.00055 -0.00000 0.00000 -0.00000 2.09055 A62 2.09887 0.00005 0.00137 0.00000 0.00137 2.10024 A63 2.11230 -0.00059 -0.00189 0.00000 -0.00189 2.11041 A64 2.07862 0.00077 0.00151 0.00000 0.00151 2.08013 A65 2.09215 -0.00018 0.00048 0.00000 0.00048 2.09263 A66 2.07869 0.00940 0.02758 0.00000 0.02758 2.10627 A67 2.16930 -0.01106 -0.03399 0.00000 -0.03398 2.13532 A68 2.03501 0.00167 0.00640 0.00000 0.00641 2.04142 A69 2.09738 -0.00075 -0.00446 0.00000 -0.00446 2.09293 A70 2.08897 0.00045 0.00032 0.00000 0.00032 2.08929 A71 2.09682 0.00031 0.00415 0.00000 0.00415 2.10097 A72 2.06838 0.00060 0.00152 0.00000 0.00152 2.06990 A73 2.07321 0.00128 0.00188 0.00000 0.00188 2.07509 A74 2.14158 -0.00187 -0.00339 0.00000 -0.00339 2.13820 A75 2.06199 -0.00096 0.00058 0.00000 0.00058 2.06258 A76 2.10152 0.00049 -0.00146 0.00000 -0.00146 2.10006 A77 2.11966 0.00047 0.00088 0.00000 0.00088 2.12054 A78 2.08225 0.00020 -0.00255 0.00000 -0.00255 2.07970 A79 2.11669 0.00045 0.00389 0.00000 0.00389 2.12058 A80 2.08424 -0.00064 -0.00135 0.00000 -0.00135 2.08289 A81 2.09712 -0.00649 -0.01967 0.00000 -0.01967 2.07744 A82 2.03806 0.00477 0.01593 0.00000 0.01593 2.05399 A83 2.14791 0.00172 0.00363 0.00000 0.00363 2.15154 A84 3.15595 -0.00121 -0.00917 0.00000 -0.00917 3.14678 A85 3.13912 0.00019 0.00266 0.00000 0.00266 3.14178 D1 -0.01154 0.00063 0.01126 0.00000 0.01126 -0.00028 D2 3.12500 0.00058 0.02432 0.00000 0.02432 -3.13387 D3 0.01510 -0.00055 -0.01066 0.00000 -0.01066 0.00444 D4 -3.10672 -0.00049 -0.01129 0.00000 -0.01129 -3.11801 D5 1.14626 0.00236 0.09056 0.00000 0.09056 1.23682 D6 -0.94020 0.00017 0.07803 0.00000 0.07803 -0.86218 D7 -3.02227 0.00003 0.06577 0.00000 0.06577 -2.95650 D8 0.02314 -0.00022 -0.01453 0.00000 -0.01454 0.00860 D9 2.97529 0.00087 0.07753 0.00000 0.07755 3.05283 D10 -0.02974 0.00069 0.01914 0.00000 0.01915 -0.01059 D11 3.12059 0.00075 0.02525 0.00000 0.02525 -3.13734 D12 -2.96726 -0.00093 -0.07930 0.00000 -0.07930 -3.04656 D13 0.18307 -0.00087 -0.07319 0.00000 -0.07319 0.10988 D14 -1.17415 -0.00150 -0.18639 0.00000 -0.18638 -1.36054 D15 2.98980 -0.00090 -0.20299 0.00000 -0.20298 2.78681 D16 0.97182 -0.00123 -0.22356 0.00000 -0.22356 0.74826 D17 1.74265 -0.00071 -0.07850 0.00000 -0.07850 1.66415 D18 -0.37658 -0.00012 -0.09510 0.00000 -0.09510 -0.47168 D19 -2.39456 -0.00045 -0.11567 0.00000 -0.11568 -2.51024 D20 -0.01066 -0.00006 0.00641 0.00000 0.00641 -0.00425 D21 3.12021 0.00007 0.00768 0.00000 0.00768 3.12789 D22 -0.00612 0.00039 0.00436 0.00000 0.00436 -0.00177 D23 -3.13679 0.00026 0.00308 0.00000 0.00308 -3.13371 D24 0.02092 -0.00048 -0.01361 0.00000 -0.01361 0.00730 D25 -3.12992 -0.00056 -0.02009 0.00000 -0.02009 3.13318 D26 0.00453 -0.00052 -0.00851 0.00000 -0.00851 -0.00398 D27 -3.13194 -0.00045 -0.02168 0.00000 -0.02168 3.12956 D28 0.00758 0.00007 0.00001 0.00000 0.00001 0.00759 D29 3.12075 0.00053 0.02181 0.00000 0.02181 -3.14063 D30 1.19029 0.00018 0.00073 0.00000 0.00072 1.19101 D31 -2.98248 0.00086 0.00228 0.00000 0.00228 -2.98020 D32 -0.88182 0.00008 0.01974 0.00000 0.01975 -0.86207 D33 -3.00398 0.00002 0.01659 0.00000 0.01659 -2.98739 D34 -0.89356 0.00069 0.01815 0.00000 0.01815 -0.87541 D35 1.20710 -0.00009 0.03561 0.00000 0.03561 1.24272 D36 -0.95026 0.00029 0.04385 0.00000 0.04385 -0.90642 D37 1.16015 0.00097 0.04540 0.00000 0.04540 1.20556 D38 -3.02237 0.00019 0.06286 0.00000 0.06287 -2.95950 D39 -1.04252 0.00077 0.04634 0.00000 0.04634 -0.99618 D40 1.12159 -0.00054 0.02125 0.00000 0.02125 1.14284 D41 -3.12035 0.00039 0.03804 0.00000 0.03804 -3.08231 D42 3.11566 0.00053 0.06469 0.00000 0.06469 -3.10284 D43 -1.00342 -0.00078 0.03960 0.00000 0.03959 -0.96383 D44 1.03782 0.00015 0.05639 0.00000 0.05638 1.09421 D45 1.00501 0.00244 0.05700 0.00000 0.05700 1.06201 D46 -3.11407 0.00113 0.03191 0.00000 0.03191 -3.08216 D47 -1.07283 0.00206 0.04870 0.00000 0.04870 -1.02413 D48 0.09378 0.00011 -0.07592 0.00000 -0.07592 0.01786 D49 -3.06904 0.00063 -0.03398 0.00000 -0.03398 -3.10302 D50 2.21502 -0.00124 -0.11329 0.00000 -0.11329 2.10173 D51 -0.94780 -0.00072 -0.07135 0.00000 -0.07135 -1.01915 D52 -1.99014 -0.00029 -0.08616 0.00000 -0.08616 -2.07629 D53 1.13023 0.00022 -0.04422 0.00000 -0.04421 1.08602 D54 1.09462 0.00042 -0.07356 0.00000 -0.07356 1.02106 D55 -3.09014 0.00022 -0.07558 0.00000 -0.07558 3.11747 D56 -1.00799 0.00077 -0.06336 0.00000 -0.06336 -1.07135 D57 -1.05940 -0.00102 -0.05542 0.00000 -0.05542 -1.11481 D58 1.03904 -0.00122 -0.05744 0.00000 -0.05744 0.98160 D59 3.12118 -0.00066 -0.04522 0.00000 -0.04522 3.07597 D60 -3.12472 -0.00016 -0.06604 0.00000 -0.06604 3.09242 D61 -1.02629 -0.00036 -0.06806 0.00000 -0.06806 -1.09435 D62 1.05585 0.00019 -0.05584 0.00000 -0.05584 1.00001 D63 2.28235 0.00067 -0.04736 0.00000 -0.04736 2.23500 D64 -0.86477 0.00059 -0.03306 0.00000 -0.03306 -0.89784 D65 -1.82749 -0.00015 -0.07466 0.00000 -0.07466 -1.90215 D66 1.30856 -0.00023 -0.06036 0.00000 -0.06036 1.24820 D67 0.24669 -0.00015 -0.06378 0.00000 -0.06378 0.18291 D68 -2.90044 -0.00023 -0.04948 0.00000 -0.04948 -2.94992 D69 -0.01616 0.00041 0.00846 0.00000 0.00846 -0.00770 D70 -3.12704 -0.00012 -0.01511 0.00000 -0.01511 3.14104 D71 3.10356 0.00035 0.00912 0.00000 0.00912 3.11268 D72 -0.00732 -0.00018 -0.01445 0.00000 -0.01445 -0.02177 D73 3.00476 -0.00041 0.00702 0.00000 0.00702 3.01179 D74 -0.15115 -0.00009 0.02186 0.00000 0.02186 -0.12929 D75 -0.16913 0.00016 0.03182 0.00000 0.03182 -0.13730 D76 2.95814 0.00048 0.04666 0.00000 0.04666 3.00480 D77 3.12640 0.00023 0.01180 0.00000 0.01180 3.13820 D78 -0.01788 0.00001 0.00375 0.00000 0.00375 -0.01413 D79 -0.00109 -0.00008 -0.00281 0.00000 -0.00281 -0.00390 D80 3.13781 -0.00030 -0.01086 0.00000 -0.01086 3.12695 D81 -3.12571 -0.00028 -0.01433 0.00000 -0.01433 -3.14004 D82 0.00005 -0.00005 -0.00413 0.00000 -0.00413 -0.00408 D83 0.00198 0.00002 0.00008 0.00000 0.00008 0.00205 D84 3.12774 0.00024 0.01028 0.00000 0.01028 3.13801 D85 0.00004 0.00008 0.00300 0.00000 0.00300 0.00304 D86 -3.14145 -0.00008 -0.00215 0.00000 -0.00215 3.13958 D87 -3.13889 0.00029 0.01095 0.00000 0.01095 -3.12795 D88 0.00280 0.00013 0.00579 0.00000 0.00579 0.00860 D89 -3.14062 -0.00010 -0.00250 0.00000 -0.00250 3.14007 D90 0.00016 -0.00002 -0.00045 0.00000 -0.00045 -0.00029 D91 0.00087 0.00006 0.00263 0.00000 0.00263 0.00350 D92 -3.14154 0.00014 0.00467 0.00000 0.00468 -3.13686 D93 3.14150 0.00004 -0.00019 0.00000 -0.00019 3.14131 D94 0.00723 -0.00008 -0.00565 0.00000 -0.00565 0.00158 D95 0.00072 -0.00004 -0.00224 0.00000 -0.00224 -0.00152 D96 -3.13355 -0.00016 -0.00770 0.00000 -0.00770 -3.14125 D97 -0.00181 0.00004 0.00243 0.00000 0.00243 0.00062 D98 -3.12745 -0.00019 -0.00785 0.00000 -0.00785 -3.13530 D99 3.13242 0.00016 0.00792 0.00000 0.00792 3.14034 D100 0.00678 -0.00007 -0.00236 0.00000 -0.00236 0.00442 D101 3.14106 -0.00017 0.01632 0.00000 0.01630 -3.12583 D102 -0.00646 -0.00001 0.01953 0.00000 0.01952 0.01306 D103 0.01908 -0.00048 -0.02295 0.00000 -0.02295 -0.00387 D104 -3.12844 -0.00032 -0.01974 0.00000 -0.01973 3.13502 D105 0.01137 -0.00008 -0.00512 0.00000 -0.00513 0.00624 D106 3.13743 -0.00007 -0.01235 0.00000 -0.01237 3.12505 D107 3.13222 0.00052 0.03560 0.00000 0.03560 -3.11536 D108 -0.02491 0.00053 0.02836 0.00000 0.02836 0.00345 D109 3.13259 0.00033 0.00885 0.00000 0.00885 3.14144 D110 -0.00407 0.00012 0.00498 0.00000 0.00498 0.00091 D111 -0.00306 0.00018 0.00563 0.00000 0.00562 0.00257 D112 -3.13972 -0.00003 0.00176 0.00000 0.00175 -3.13796 D113 3.13987 0.00005 0.00549 0.00000 0.00549 -3.13783 D114 0.00277 -0.00018 -0.00248 0.00000 -0.00248 0.00029 D115 -0.00667 0.00025 0.00937 0.00000 0.00937 0.00270 D116 3.13942 0.00003 0.00140 0.00000 0.00140 3.14082 D117 0.00141 -0.00017 -0.00455 0.00000 -0.00455 -0.00315 D118 -3.14120 -0.00019 -0.00755 0.00000 -0.00756 3.13443 D119 3.13846 0.00006 0.00351 0.00000 0.00351 -3.14122 D120 -0.00415 0.00003 0.00051 0.00000 0.00050 -0.00365 D121 3.14142 -0.00029 -0.02223 0.00000 -0.02223 3.11918 D122 0.01487 -0.00021 -0.01479 0.00000 -0.01479 0.00008 D123 0.00082 -0.00027 -0.01930 0.00000 -0.01930 -0.01848 D124 -3.12572 -0.00019 -0.01186 0.00000 -0.01186 -3.13758 Item Value Threshold Converged? Maximum Force 0.019751 0.000002 NO RMS Force 0.002662 0.000001 NO Maximum Displacement 0.479242 0.000006 NO RMS Displacement 0.095752 0.000004 NO Predicted change in Energy=-3.258813D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.874845 8.167552 6.750734 2 9 0 -1.830994 10.911332 2.963470 3 9 0 2.407356 9.347348 -0.045103 4 8 0 1.178850 8.346751 4.482325 5 7 0 1.075874 11.292070 4.962611 6 7 0 2.348936 11.057976 5.374870 7 7 0 2.238011 12.969192 4.143981 8 7 0 -0.470682 7.297922 6.521029 9 7 0 3.553360 3.935125 12.061728 10 6 0 2.995447 12.094600 4.857779 11 6 0 1.035778 12.424424 4.229260 12 6 0 0.012350 10.344039 5.206403 13 6 0 0.044742 9.142764 4.225506 14 6 0 -1.262202 8.300430 4.404647 15 6 0 -1.252674 7.072019 3.496313 16 6 0 -1.416728 7.888588 5.838763 17 6 0 -2.138780 7.439429 8.115024 18 6 0 -0.857064 7.037974 7.818698 19 6 0 2.797906 4.465271 11.344077 20 6 0 0.077036 6.379540 8.733273 21 6 0 -0.219298 6.236865 10.098487 22 6 0 0.665890 5.610050 10.957084 23 6 0 1.882483 5.109559 10.464477 24 6 0 2.191516 5.248897 9.102778 25 6 0 1.296338 5.876358 8.252793 26 6 0 0.164089 9.633953 2.792040 27 6 0 1.247833 9.256140 1.997591 28 6 0 1.350598 9.728695 0.697841 29 6 0 0.408616 10.578050 0.136880 30 6 0 -0.674038 10.965954 0.918751 31 6 0 -0.773830 10.491538 2.216301 32 1 0 4.057868 12.224627 5.012469 33 1 0 0.117254 12.803703 3.801789 34 1 0 1.014621 7.900218 5.331963 35 1 0 -2.109981 8.938697 4.136996 36 1 0 -2.686537 7.332087 9.040147 37 1 0 -1.149028 6.629038 10.498415 38 1 0 0.427473 5.507052 12.010249 39 1 0 3.130678 4.862474 8.721092 40 1 0 1.532361 5.978970 7.199232 41 1 0 2.005332 8.596860 2.401872 42 1 0 0.524479 10.926625 -0.882776 43 1 0 -1.438222 11.633164 0.536929 44 1 0 -0.934321 10.882224 5.127454 45 1 0 0.113971 9.975707 6.230155 46 1 0 -0.384302 6.445911 3.714284 47 1 0 -2.155715 6.475827 3.643754 48 1 0 -1.207164 7.369418 2.445523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.791798 0.000000 3 F 8.687748 5.427814 0.000000 4 O 4.648681 4.235936 4.796668 0.000000 5 N 5.344920 3.548438 5.534618 2.985997 0.000000 6 N 6.126617 4.827854 5.683816 3.084879 1.358471 7 N 7.482794 4.710117 5.540294 4.754288 2.198513 8 N 2.566909 5.250086 7.456362 2.824413 4.557819 9 N 9.351038 12.666374 13.310929 9.085598 10.519507 10 C 7.311998 5.318183 5.650796 4.181789 2.083220 11 C 6.306486 3.479950 5.442408 4.088022 1.349681 12 C 3.931660 2.958123 5.857283 2.423669 1.445434 13 C 3.981432 2.870358 4.884865 1.409182 2.495211 14 C 2.849982 3.036005 5.861908 2.442727 3.837686 15 C 3.797747 3.919018 5.578044 2.917100 5.037956 16 C 1.742302 4.192363 7.167390 2.964264 4.308642 17 C 1.712670 6.219916 9.533896 5.002639 5.925752 18 C 2.547142 6.286866 8.822075 4.121799 5.476386 19 C 8.184484 11.541793 12.397606 8.048036 9.502299 20 C 3.980081 7.580788 9.555007 4.811910 6.272840 21 C 4.689022 8.680822 10.930089 6.160172 7.321870 22 C 6.063909 9.911402 11.749392 7.048061 8.269652 23 C 6.765750 10.184085 11.343968 6.838176 8.315322 24 C 6.302275 9.270106 10.026346 5.654271 7.409830 25 C 4.990442 7.944061 9.062958 4.509221 6.340649 26 C 5.201607 2.375172 3.628191 2.354505 2.879598 27 C 6.385442 3.626536 2.350619 2.646818 3.600823 28 C 7.545134 4.080960 1.346896 4.032566 4.550592 29 C 7.767541 3.621676 2.354296 4.945184 4.923692 30 C 6.832762 2.349980 3.611633 4.795047 4.418298 31 C 5.511467 1.360913 4.067316 3.680752 3.406534 32 H 8.218511 6.371957 6.048302 4.858777 3.124810 33 H 6.256423 2.842450 5.655930 4.631904 2.133423 34 H 4.148773 4.772220 5.739924 0.973780 3.412452 35 H 2.830426 2.312203 6.169545 3.359473 4.045945 36 H 2.444355 7.104151 10.608996 6.061725 6.816414 37 H 4.403474 8.693591 11.454381 6.675545 7.572264 38 H 6.756187 10.777344 12.806222 8.080724 9.140900 39 H 7.132472 9.713758 9.873371 5.823828 7.725807 40 H 4.941103 7.319975 8.036913 3.621180 5.782723 41 H 6.550804 4.515481 2.590857 2.252534 3.832158 42 H 8.799907 4.510221 2.596352 5.989012 5.882699 43 H 7.258494 2.561916 4.511340 5.763309 5.101342 44 H 3.710811 2.342584 6.346495 3.363080 2.058162 45 H 3.531777 3.915293 6.710687 2.615793 2.065124 46 H 4.287993 4.753590 5.508600 2.578085 5.213031 47 H 3.610042 4.499104 6.532604 3.914445 5.948004 48 H 4.685405 3.633536 4.814580 3.285849 5.189912 6 7 8 9 10 6 N 0.000000 7 N 2.275992 0.000000 8 N 4.837554 6.719426 0.000000 9 N 9.843765 12.084503 7.628936 0.000000 10 C 1.326631 1.359459 6.147241 10.898861 0.000000 11 C 2.214495 1.322653 5.814005 11.821759 2.084257 12 C 2.449024 3.601907 3.352669 10.030375 3.476330 13 C 3.209110 4.411194 2.989737 10.041727 4.221347 14 C 4.646042 5.840957 2.471962 10.043725 5.720894 15 C 5.691083 6.883387 3.132323 10.310402 6.717622 16 C 4.943727 6.483976 1.307432 8.891397 6.174152 17 C 6.382939 8.093439 2.311578 7.762543 7.657711 18 C 5.693078 7.632980 1.378698 6.861692 7.012727 19 C 8.904873 11.156681 6.478377 1.169098 10.015874 20 C 6.190974 8.315944 2.457121 5.398018 7.496565 21 C 7.221599 9.317657 3.739953 4.835832 8.491918 22 C 7.979577 10.151202 4.880502 3.516119 9.202051 23 C 7.842534 10.092022 5.086954 2.592747 9.025771 24 C 6.904164 9.175772 4.236889 3.512265 8.095058 25 C 6.019930 8.250901 2.853455 4.834307 7.285576 26 C 3.670478 4.153639 4.445822 11.396970 4.282365 27 C 3.983096 4.401613 5.220096 11.615313 4.392230 28 C 4.963695 4.812921 6.567742 12.944325 5.060447 29 C 5.606399 5.012096 7.231166 14.007850 5.592719 30 C 5.385521 4.784883 6.699353 13.837247 5.500446 31 C 4.477619 4.350391 5.368591 12.595379 4.873875 32 H 2.100681 2.149541 6.859733 10.893228 1.081468 33 H 3.240764 2.154551 6.168757 12.597027 3.146735 34 H 3.428363 5.348129 1.995686 8.213215 4.662763 35 H 5.089755 5.928741 3.326118 10.950367 6.045217 36 H 7.257582 8.944304 3.355166 7.720468 8.512267 37 H 7.622464 9.594187 4.089885 5.640352 8.880643 38 H 8.861886 10.992714 5.843410 3.499253 10.057241 39 H 7.084671 9.352309 4.872523 3.492633 8.200434 40 H 5.458149 7.661312 2.492343 5.648505 6.709989 41 H 3.874774 4.712364 4.978487 10.837019 4.387026 42 H 6.519512 5.690041 8.305068 15.020499 6.357973 43 H 6.170825 5.320760 7.452511 14.730808 6.208067 44 H 3.297253 3.922543 3.873530 10.792851 4.121366 45 H 2.626383 4.221922 2.756258 9.073327 3.830930 46 H 5.612421 7.043746 2.934485 9.564991 6.681165 47 H 6.654677 7.856134 3.434223 10.483844 7.718739 48 H 5.901896 6.790542 4.142132 11.266248 6.768180 11 12 13 14 15 11 C 0.000000 12 C 2.515992 0.000000 13 C 3.428041 1.551216 0.000000 14 C 4.724277 2.538431 1.565158 0.000000 15 C 5.867066 3.902667 2.550097 1.527795 0.000000 16 C 5.401768 2.910564 2.512259 1.500060 2.486115 17 C 7.072987 4.639417 4.774669 3.908530 4.717272 18 C 6.743942 4.302328 4.260800 3.662468 4.340584 19 C 10.820066 8.943728 8.951698 8.907783 9.208134 20 C 7.599075 5.306623 5.287382 4.921420 5.447330 21 C 8.620263 6.391794 6.557886 6.145385 6.734541 22 C 9.583117 7.477172 7.627584 7.340988 7.841004 23 C 9.648943 7.651439 7.653025 7.536062 7.888964 24 C 8.750720 6.774288 6.599895 6.581220 6.827786 25 C 7.689855 5.557813 5.334317 5.218283 5.527311 26 C 3.257633 2.521190 1.519979 2.532408 3.011101 27 C 3.881151 3.606441 2.534539 3.606602 3.642677 28 C 4.453873 4.743068 3.806967 4.754690 4.654719 29 C 4.533211 5.090369 4.348484 5.117912 5.132050 30 C 4.001259 4.386555 3.843865 4.427463 4.705463 31 C 3.326068 3.095246 2.554635 3.135016 3.682505 32 H 3.128316 4.465472 5.120779 6.638668 7.553143 33 H 1.081790 2.834412 3.686092 4.748243 5.901037 34 H 4.656698 2.644348 1.925832 2.490784 3.032515 35 H 4.696233 2.760961 2.166173 1.094418 2.151729 36 H 7.932980 5.572562 5.824019 4.945127 5.732163 37 H 8.812615 6.569279 6.862455 6.319839 7.016865 38 H 10.428992 8.358295 8.600413 8.276662 8.818113 39 H 9.041474 7.219734 6.932112 7.053271 7.168973 40 H 7.114156 5.033451 4.589733 4.583499 4.760544 41 H 4.350819 3.858757 2.732685 3.843925 3.759993 42 H 5.351424 6.138386 5.432022 6.168142 6.098581 43 H 4.514430 5.056678 4.691149 5.108556 5.440261 44 H 2.658274 1.091816 2.190387 2.701040 4.156878 45 H 3.293862 1.092732 2.171913 2.834234 4.215806 46 H 6.166396 4.192750 2.778208 2.164844 1.092516 47 H 6.776005 4.701643 3.506137 2.169447 1.092092 48 H 5.810816 4.237693 2.807198 2.169788 1.093013 16 17 18 19 20 16 C 0.000000 17 C 2.429911 0.000000 18 C 2.226412 1.375417 0.000000 19 C 7.732446 6.606305 5.692618 0.000000 20 C 3.589812 2.532871 1.463737 4.228930 0.000000 21 C 4.723058 3.010763 2.499192 3.713968 1.404272 22 C 5.977144 4.392051 3.769327 2.450667 2.425737 23 C 6.324953 5.207569 4.268963 1.423658 2.805273 24 C 5.535448 4.952328 3.760784 2.450551 2.426090 25 C 4.151787 3.776533 2.484940 3.715092 1.403834 26 C 3.850688 6.201072 5.748839 10.333906 6.774735 27 C 4.870799 7.224442 6.575419 10.616588 7.417210 28 C 6.121533 8.510646 7.925929 11.964142 8.798123 29 C 6.563273 8.943766 8.552450 12.987534 9.572639 30 C 5.850494 8.146667 7.941775 12.767173 9.092088 31 C 4.506761 6.780368 6.581860 11.506063 7.752640 32 H 7.032439 8.421544 7.676773 10.093779 7.991023 33 H 5.537213 7.243557 7.094257 11.558609 8.098829 34 H 2.483634 4.231039 3.229631 7.150139 3.841932 35 H 2.116445 4.251275 4.328681 9.800047 5.697201 36 H 3.488692 1.080469 2.219327 6.603472 2.939193 37 H 4.834304 2.704976 2.726418 4.579881 2.163610 38 H 6.867317 5.049011 4.643583 2.673582 3.409195 39 H 6.176090 5.897050 4.631328 2.673679 3.409746 40 H 3.767578 4.055723 2.685997 4.590493 2.152141 41 H 4.901465 7.152161 6.321822 9.882370 6.980077 42 H 7.627388 10.010689 9.630468 14.014761 10.646342 43 H 6.490898 8.689403 8.630045 13.642504 9.852748 44 H 3.114568 4.714778 4.693295 9.682624 5.856530 45 H 2.617689 3.880763 3.478024 7.982519 4.381710 46 H 2.767784 4.840639 4.173758 8.500772 5.040585 47 H 2.712942 4.573955 4.408249 9.374202 5.558566 48 H 3.439117 5.745959 5.394759 10.181302 6.493445 21 22 23 24 25 21 C 0.000000 22 C 1.383346 0.000000 23 C 2.412934 1.404724 0.000000 24 C 2.789184 2.428254 1.403261 0.000000 25 C 2.415307 2.789547 2.413109 1.384748 0.000000 26 C 8.066683 9.116554 9.071346 7.947616 6.724681 27 C 8.768866 9.690466 9.449077 8.211712 7.110051 28 C 10.150350 11.076287 10.816954 9.561313 8.480610 29 C 10.884566 11.908990 11.778622 10.581396 9.421359 30 C 10.336277 11.456406 11.487125 10.386262 9.141911 31 C 8.974331 10.114495 10.200691 9.148887 7.875577 32 H 8.945112 9.518224 9.223930 8.299079 7.643708 33 H 9.104122 10.161097 10.329922 9.459289 8.318039 34 H 5.197024 6.083459 5.906239 4.757482 3.564635 35 H 6.812779 8.080777 8.404706 7.535018 6.157980 36 H 2.899459 4.228337 5.276769 5.304621 4.313046 37 H 1.085421 2.131347 3.391169 3.874510 3.404285 38 H 2.146107 1.084716 2.159737 3.410554 3.874247 39 H 3.874082 3.410823 2.158340 1.084911 2.147573 40 H 3.397132 3.874058 3.397099 2.142657 1.084540 41 H 8.352032 9.160065 8.785326 7.493041 6.491308 42 H 11.963913 12.979533 12.823517 11.607192 10.467072 43 H 11.046684 12.218217 12.334534 11.283069 10.007657 44 H 6.841183 8.021289 8.351159 7.570233 6.308904 45 H 5.390176 6.458129 6.688536 5.908544 4.721622 46 H 6.389756 7.366120 7.244947 6.091268 4.873090 47 H 6.743174 7.886433 8.043381 7.085528 5.789583 48 H 7.799129 8.891028 8.885747 7.769599 6.497779 26 27 28 29 30 26 C 0.000000 27 C 1.395849 0.000000 28 C 2.408827 1.386802 0.000000 29 C 2.828602 2.431868 1.386871 0.000000 30 C 2.446609 2.789436 2.383015 1.390659 0.000000 31 C 1.395213 2.379320 2.720449 2.393669 1.385159 32 H 5.177201 5.079144 5.672301 6.308694 6.382298 33 H 3.327027 4.137457 4.539968 4.297672 3.509327 34 H 3.190682 3.607069 4.993125 5.875960 5.632650 35 H 2.731974 3.994088 4.942418 5.003173 4.065563 36 H 7.243169 8.293301 9.572683 9.969173 9.122073 37 H 8.375083 9.214695 10.578623 11.197427 10.526368 38 H 10.103270 10.722965 12.109707 12.910936 12.411054 39 H 8.168312 8.249537 9.550987 10.666121 10.611544 40 H 5.886800 6.154499 7.507434 8.502421 8.317611 41 H 2.148946 1.082542 2.147894 3.406583 3.871857 42 H 3.912180 3.407386 2.148455 1.083802 2.164137 43 H 3.413176 3.872812 3.380889 2.164282 1.083944 44 H 2.866853 4.147528 5.115951 5.177049 4.217575 45 H 3.455423 4.440498 5.674219 6.130060 5.460088 46 H 3.363759 3.675362 4.783877 5.522781 5.322568 47 H 4.010071 4.692988 5.617276 5.975132 5.457311 48 H 2.669930 3.128478 3.893935 4.270351 3.943390 31 32 33 34 35 31 C 0.000000 32 H 5.845293 0.000000 33 H 2.941753 4.162873 0.000000 34 H 4.429542 5.297541 5.214486 0.000000 35 H 2.808146 7.043163 4.473389 3.502787 0.000000 36 H 7.759218 9.254520 8.077142 5.269912 5.191773 37 H 9.146207 9.408400 9.196454 5.743649 6.835613 38 H 11.054848 10.357341 10.987091 7.118391 8.955612 39 H 9.446896 8.295472 9.815467 5.019142 8.068088 40 H 7.107137 7.082962 7.753846 2.728726 5.603921 41 H 3.368676 4.918213 4.818936 3.170528 4.479208 42 H 3.388095 6.994538 5.063044 6.929817 6.007525 43 H 2.136590 7.112474 3.801182 6.553142 4.546636 44 H 2.941633 5.170804 2.560328 3.568271 2.477999 45 H 4.143103 4.700503 3.727537 2.434250 3.225317 46 H 4.331603 7.403494 6.378145 2.586287 3.061149 47 H 4.480309 8.575004 6.725577 3.863931 2.512192 48 H 3.160373 7.608076 5.755432 3.680979 2.477659 36 37 38 39 40 36 H 0.000000 37 H 2.232657 0.000000 38 H 4.674326 2.455575 0.000000 39 H 6.327778 4.959386 4.305967 0.000000 40 H 4.797812 4.300819 4.958767 2.473305 0.000000 41 H 8.226785 8.909339 10.215550 7.425940 5.485591 42 H 11.031579 12.280122 13.986111 11.653347 9.529637 43 H 9.610530 11.151508 13.139526 11.562769 9.229332 44 H 5.566229 6.854409 8.838542 8.104063 5.866744 45 H 4.767350 5.568968 7.312773 6.438201 4.350270 46 H 5.869447 6.829552 8.388294 6.319058 4.004559 47 H 5.489627 6.929882 8.809632 7.505213 5.146863 48 H 6.758624 8.087064 9.880507 8.030218 5.660043 41 42 43 44 45 41 H 0.000000 42 H 4.290646 0.000000 43 H 4.955323 2.523283 0.000000 44 H 4.614461 6.184896 4.678755 0.000000 45 H 4.487117 7.187945 6.129380 1.771056 0.000000 46 H 3.472658 6.483490 6.173648 4.688331 4.363181 47 H 4.832738 6.890756 6.063439 4.807235 4.908167 48 H 3.439280 5.170096 4.677141 4.427980 4.781378 46 47 48 46 H 0.000000 47 H 1.773069 0.000000 48 H 1.771925 1.770314 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2409560 0.0698135 0.0648120 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7511079217 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ 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-122387.chk" B after Tr= -0.003737 -0.003501 0.005311 Rot= 1.000000 0.000169 0.000092 0.000179 Ang= 0.03 deg. B after Tr= -0.001432 0.021711 -0.018244 Rot= 1.000000 -0.000572 0.000125 -0.000075 Ang= -0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.55D-15 for 366. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2637 5. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 366. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3168 1782. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28901075 A.U. after 6 cycles NFock= 6 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 0.000036819 -0.000114436 -0.000020073 2 9 0.000435753 0.000132544 -0.000163626 3 9 0.000618343 -0.000261359 -0.000417546 4 8 0.000605165 0.000188467 -0.000480070 5 7 0.000244908 0.000775298 0.000035299 6 7 0.000177544 -0.000282006 0.000243456 7 7 0.000493323 0.000423797 -0.000206353 8 7 -0.000108515 0.000122345 0.000127939 9 7 0.000161158 -0.000180418 0.000451847 10 6 -0.000460913 0.000001862 -0.000141615 11 6 -0.000372082 -0.000706949 0.000141397 12 6 -0.000163983 -0.000603137 -0.000122009 13 6 -0.000702476 0.000158443 -0.000361737 14 6 0.000062294 0.000284707 0.000009813 15 6 -0.000009623 -0.000015058 0.000177835 16 6 0.000038632 -0.000062721 -0.000115957 17 6 -0.000035529 -0.000063777 -0.000254724 18 6 0.000089224 -0.000124498 0.000277386 19 6 0.000042828 0.000134512 -0.000636968 20 6 0.000003825 0.000017000 -0.000083110 21 6 -0.000032333 0.000020091 -0.000050054 22 6 0.000098213 -0.000039683 -0.000053219 23 6 -0.000249427 0.000036759 0.000297615 24 6 0.000109273 -0.000063180 0.000007503 25 6 -0.000158433 0.000085902 0.000074844 26 6 0.000019516 -0.000202913 0.000068370 27 6 0.000153462 0.000058480 0.000075671 28 6 -0.000868365 0.000370564 0.000619857 29 6 0.000289444 -0.000096877 -0.000224415 30 6 -0.000025150 -0.000044042 0.000112479 31 6 -0.000395097 0.000136340 0.000311401 32 1 -0.000018304 0.000020775 -0.000014315 33 1 -0.000060581 0.000108705 -0.000092058 34 1 -0.000160682 -0.000300490 0.000285788 35 1 0.000068067 0.000008973 0.000102584 36 1 0.000014078 0.000070816 0.000001125 37 1 0.000011754 -0.000002986 0.000005042 38 1 0.000023062 0.000003234 -0.000030128 39 1 -0.000055363 0.000007382 0.000023326 40 1 0.000029979 -0.000015681 0.000008583 41 1 0.000049790 -0.000018969 0.000004734 42 1 -0.000059814 0.000028887 0.000030670 43 1 0.000016058 -0.000002300 -0.000023259 44 1 -0.000008838 0.000027533 0.000022108 45 1 0.000153435 0.000034559 -0.000036066 46 1 -0.000020226 -0.000031516 -0.000012654 47 1 -0.000060064 -0.000049547 0.000006410 48 1 -0.000020146 0.000024567 0.000016875 ------------------------------------------------------------------- Cartesian Forces: Max 0.000868365 RMS 0.000237163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000791208 RMS 0.000151326 Search for a local minimum. Step number 19 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 14 15 18 13 19 ITU= 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.00185 0.00385 0.00509 0.00645 Eigenvalues --- 0.00980 0.01083 0.01222 0.01345 0.01499 Eigenvalues --- 0.01751 0.01753 0.01813 0.01896 0.02028 Eigenvalues --- 0.02049 0.02085 0.02128 0.02135 0.02151 Eigenvalues --- 0.02174 0.02182 0.02197 0.02199 0.02209 Eigenvalues --- 0.02218 0.02227 0.02235 0.02242 0.02253 Eigenvalues --- 0.02259 0.02288 0.02434 0.02465 0.02535 Eigenvalues --- 0.02739 0.03327 0.04188 0.04862 0.05012 Eigenvalues --- 0.05148 0.05531 0.05617 0.05879 0.06126 Eigenvalues --- 0.06381 0.06868 0.08228 0.09635 0.12200 Eigenvalues --- 0.14139 0.15737 0.15898 0.15989 0.15994 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16008 0.16022 0.16089 0.16217 0.16454 Eigenvalues --- 0.18673 0.18896 0.19838 0.21448 0.22050 Eigenvalues --- 0.22348 0.22767 0.22962 0.23462 0.23668 Eigenvalues --- 0.23763 0.24406 0.24594 0.24932 0.24986 Eigenvalues --- 0.24995 0.25042 0.25216 0.25759 0.26816 Eigenvalues --- 0.27154 0.28621 0.29457 0.29561 0.30179 Eigenvalues --- 0.31287 0.33111 0.33496 0.34234 0.34448 Eigenvalues --- 0.34545 0.34630 0.34680 0.34973 0.35219 Eigenvalues --- 0.35392 0.35436 0.35477 0.35518 0.35547 Eigenvalues --- 0.35617 0.35800 0.35919 0.36221 0.36572 Eigenvalues --- 0.38591 0.39808 0.41437 0.41510 0.42272 Eigenvalues --- 0.43206 0.43754 0.44432 0.45168 0.46395 Eigenvalues --- 0.46673 0.46847 0.47071 0.47296 0.47425 Eigenvalues --- 0.47904 0.48095 0.49356 0.50028 0.51356 Eigenvalues --- 0.52969 0.53595 0.54586 0.56676 0.60710 Eigenvalues --- 0.63155 0.67995 1.21252 RFO step: Lambda=-9.08916593D-05 EMin= 3.50136525D-04 Quartic linear search produced a step of 0.00707. Iteration 1 RMS(Cart)= 0.12287992 RMS(Int)= 0.00258827 Iteration 2 RMS(Cart)= 0.00463982 RMS(Int)= 0.00001798 Iteration 3 RMS(Cart)= 0.00001053 RMS(Int)= 0.00001758 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001758 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29247 -0.00010 0.00000 -0.00703 -0.00702 3.28546 R2 3.23648 -0.00015 0.00000 0.00042 0.00041 3.23688 R3 2.57175 -0.00039 0.00000 -0.00071 -0.00071 2.57104 R4 2.54526 0.00079 -0.00000 0.00329 0.00329 2.54856 R5 2.66297 0.00039 -0.00000 0.00281 0.00281 2.66578 R6 1.84018 0.00041 -0.00000 0.00350 0.00350 1.84368 R7 2.56714 0.00001 -0.00000 0.00022 0.00021 2.56735 R8 2.55053 -0.00022 0.00000 -0.00236 -0.00236 2.54816 R9 2.73147 0.00023 -0.00000 0.00181 0.00180 2.73328 R10 2.50697 0.00013 -0.00000 0.00105 0.00105 2.50802 R11 2.56901 -0.00002 0.00000 -0.00062 -0.00062 2.56839 R12 2.49945 0.00031 -0.00000 0.00189 0.00188 2.50133 R13 2.47069 0.00014 -0.00000 0.00160 0.00161 2.47230 R14 2.60536 0.00019 -0.00000 0.00016 0.00016 2.60552 R15 2.20927 0.00046 -0.00000 -0.00077 -0.00078 2.20850 R16 2.04368 -0.00002 -0.00000 0.00095 0.00095 2.04463 R17 2.04429 0.00013 0.00000 0.00077 0.00077 2.04506 R18 2.93137 -0.00026 -0.00000 -0.00416 -0.00416 2.92721 R19 2.06323 0.00002 -0.00000 0.00259 0.00259 2.06583 R20 2.06497 -0.00003 0.00000 0.00108 0.00108 2.06604 R21 2.95772 0.00000 0.00000 -0.00440 -0.00440 2.95332 R22 2.87234 -0.00032 0.00000 -0.00175 -0.00175 2.87059 R23 2.88711 -0.00005 0.00000 0.00016 0.00016 2.88728 R24 2.83470 0.00008 -0.00000 -0.00109 -0.00110 2.83361 R25 2.06815 -0.00007 0.00000 0.00131 0.00131 2.06946 R26 2.06456 0.00000 0.00000 -0.00009 -0.00009 2.06446 R27 2.06376 0.00008 0.00000 0.00141 0.00142 2.06517 R28 2.06550 -0.00001 -0.00000 -0.00062 -0.00062 2.06488 R29 2.59916 -0.00005 0.00000 0.00014 0.00013 2.59929 R30 2.04179 -0.00001 -0.00000 -0.00025 -0.00025 2.04154 R31 2.76606 -0.00002 0.00000 0.00032 0.00032 2.76638 R32 2.69032 0.00004 0.00000 0.00245 0.00245 2.69277 R33 2.65369 -0.00000 -0.00000 -0.00168 -0.00168 2.65201 R34 2.65286 -0.00010 -0.00000 -0.00317 -0.00317 2.64969 R35 2.61414 0.00008 0.00000 0.00136 0.00136 2.61551 R36 2.05115 -0.00001 0.00000 0.00067 0.00068 2.05182 R37 2.65454 -0.00010 -0.00000 -0.00303 -0.00303 2.65151 R38 2.04982 -0.00003 -0.00000 -0.00015 -0.00015 2.04966 R39 2.65178 -0.00002 -0.00000 -0.00147 -0.00147 2.65030 R40 2.61679 0.00008 0.00000 0.00147 0.00148 2.61827 R41 2.05018 -0.00006 -0.00000 -0.00068 -0.00068 2.04950 R42 2.04948 -0.00000 0.00000 -0.00002 -0.00002 2.04947 R43 2.63777 -0.00005 -0.00000 -0.00035 -0.00035 2.63742 R44 2.63657 0.00003 0.00000 -0.00029 -0.00028 2.63629 R45 2.62068 -0.00013 -0.00000 -0.00125 -0.00125 2.61942 R46 2.04571 0.00005 -0.00000 -0.00074 -0.00074 2.04496 R47 2.62081 -0.00014 -0.00000 -0.00192 -0.00192 2.61889 R48 2.62796 0.00013 0.00000 0.00118 0.00118 2.62914 R49 2.04809 -0.00003 -0.00000 -0.00038 -0.00038 2.04771 R50 2.61757 0.00004 -0.00000 -0.00009 -0.00009 2.61748 R51 2.04836 -0.00001 0.00000 0.00038 0.00038 2.04874 A1 1.56001 0.00007 -0.00000 0.00059 0.00062 1.56063 A2 1.85700 -0.00005 0.00000 -0.00308 -0.00308 1.85391 A3 1.91485 0.00022 0.00000 -0.00222 -0.00223 1.91263 A4 2.12388 0.00027 -0.00000 0.01534 0.01534 2.13922 A5 2.23961 -0.00051 -0.00000 -0.01256 -0.01257 2.22704 A6 1.77599 -0.00031 -0.00000 0.00333 0.00332 1.77931 A7 1.77992 -0.00031 -0.00000 0.00089 0.00089 1.78081 A8 1.95364 0.00005 0.00000 0.00208 0.00212 1.95576 A9 2.02176 0.00034 0.00000 -0.00323 -0.00323 2.01853 A10 2.11408 -0.00014 -0.00000 0.00217 0.00217 2.11624 A11 2.14730 -0.00019 -0.00000 0.00105 0.00105 2.14835 A12 1.93220 0.00006 0.00000 0.00131 0.00130 1.93350 A13 2.13422 0.00006 -0.00000 -0.00020 -0.00021 2.13401 A14 2.21666 -0.00012 -0.00000 -0.00118 -0.00118 2.21548 A15 1.96698 0.00001 0.00000 0.00904 0.00904 1.97602 A16 1.87808 -0.00017 -0.00000 -0.01215 -0.01213 1.86595 A17 1.88669 0.00009 0.00000 0.00652 0.00654 1.89323 A18 1.93276 -0.00005 -0.00000 0.00049 0.00051 1.93327 A19 1.90651 0.00009 0.00000 -0.00729 -0.00732 1.89919 A20 1.89076 0.00003 -0.00000 0.00345 0.00346 1.89422 A21 1.91666 0.00024 0.00000 -0.00513 -0.00514 1.91152 A22 1.92534 0.00007 -0.00000 0.00351 0.00350 1.92884 A23 1.86630 -0.00028 -0.00000 0.00288 0.00289 1.86919 A24 1.90388 -0.00020 -0.00000 -0.00509 -0.00509 1.89879 A25 1.92595 -0.00020 0.00000 0.00787 0.00787 1.93382 A26 1.92562 0.00038 -0.00000 -0.00384 -0.00383 1.92178 A27 1.93849 -0.00001 0.00000 0.00589 0.00589 1.94438 A28 1.92112 0.00040 -0.00000 0.00645 0.00645 1.92757 A29 1.88072 -0.00013 -0.00000 -0.00759 -0.00759 1.87313 A30 1.92655 -0.00028 0.00000 -0.00492 -0.00495 1.92160 A31 1.90535 0.00011 -0.00000 -0.00045 -0.00044 1.90491 A32 1.89034 -0.00011 -0.00000 0.00039 0.00039 1.89073 A33 1.92530 0.00006 0.00000 0.00100 0.00100 1.92630 A34 1.93212 0.00001 -0.00000 0.00044 0.00044 1.93256 A35 1.93163 -0.00005 -0.00000 -0.00053 -0.00053 1.93111 A36 1.89383 -0.00003 0.00000 -0.00109 -0.00109 1.89274 A37 1.89088 0.00001 0.00000 -0.00034 -0.00034 1.89054 A38 1.88890 0.00001 -0.00000 0.00048 0.00048 1.88938 A39 1.98751 -0.00008 0.00000 -0.00021 -0.00028 1.98723 A40 2.14441 -0.00048 -0.00000 0.00570 0.00557 2.14998 A41 2.15124 0.00057 0.00000 -0.00530 -0.00543 2.14581 A42 1.93154 0.00011 0.00000 0.00135 0.00134 1.93287 A43 2.10181 -0.00008 -0.00000 -0.00251 -0.00251 2.09930 A44 2.24964 -0.00003 -0.00000 0.00107 0.00107 2.25072 A45 1.99205 -0.00014 -0.00000 -0.00379 -0.00380 1.98826 A46 2.08756 0.00019 0.00000 0.00271 0.00271 2.09027 A47 2.20355 -0.00005 0.00000 0.00105 0.00105 2.20460 A48 2.11587 -0.00001 0.00000 0.00068 0.00068 2.11655 A49 2.09631 0.00009 -0.00000 0.00160 0.00159 2.09790 A50 2.07101 -0.00007 -0.00000 -0.00228 -0.00228 2.06873 A51 2.11111 0.00002 0.00000 0.00129 0.00129 2.11241 A52 2.09700 -0.00001 -0.00000 -0.00030 -0.00030 2.09670 A53 2.07503 -0.00002 -0.00000 -0.00098 -0.00099 2.07404 A54 2.09206 0.00004 0.00000 0.00157 0.00157 2.09363 A55 2.10017 -0.00001 -0.00000 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-1.09452 D62 1.00001 0.00004 0.00001 0.00038 0.00038 1.00040 D63 2.23500 0.00008 0.00001 -0.02152 -0.02150 2.21349 D64 -0.89784 0.00001 0.00001 -0.05076 -0.05074 -0.94858 D65 -1.90215 0.00016 0.00001 -0.01302 -0.01302 -1.91517 D66 1.24820 0.00009 0.00001 -0.04226 -0.04226 1.20594 D67 0.18291 0.00007 0.00001 -0.01623 -0.01622 0.16669 D68 -2.94992 -0.00000 0.00001 -0.04547 -0.04546 -2.99538 D69 -0.00770 -0.00000 -0.00000 0.00544 0.00545 -0.00225 D70 3.14104 0.00001 0.00000 0.00940 0.00941 -3.13274 D71 3.11268 0.00004 -0.00000 0.00033 0.00033 3.11301 D72 -0.02177 0.00005 0.00000 0.00430 0.00429 -0.01748 D73 3.01179 0.00000 -0.00000 0.01600 0.01601 3.02779 D74 -0.12929 -0.00001 -0.00000 0.01010 0.01009 -0.11920 D75 -0.13730 -0.00001 -0.00001 0.01182 0.01181 -0.12549 D76 3.00480 -0.00002 -0.00001 0.00591 0.00590 3.01070 D77 3.13820 -0.00002 -0.00000 -0.00414 -0.00414 3.13406 D78 -0.01413 -0.00002 -0.00000 -0.00286 -0.00286 -0.01699 D79 -0.00390 -0.00000 0.00000 0.00168 0.00168 -0.00222 D80 3.12695 -0.00000 0.00000 0.00296 0.00296 3.12991 D81 -3.14004 0.00002 0.00000 0.00568 0.00568 -3.13436 D82 -0.00408 0.00001 0.00000 0.00172 0.00172 -0.00236 D83 0.00205 0.00001 -0.00000 -0.00008 -0.00008 0.00198 D84 3.13801 -0.00000 -0.00000 -0.00403 -0.00404 3.13398 D85 0.00304 -0.00001 -0.00000 -0.00184 -0.00184 0.00120 D86 3.13958 -0.00000 0.00000 0.00026 0.00026 3.13984 D87 -3.12795 -0.00001 -0.00000 -0.00310 -0.00311 -3.13105 D88 0.00860 -0.00000 -0.00000 -0.00100 -0.00100 0.00759 D89 3.14007 0.00000 0.00000 0.00047 0.00047 3.14054 D90 -0.00029 0.00001 0.00000 0.00040 0.00040 0.00010 D91 0.00350 -0.00000 -0.00000 -0.00163 -0.00163 0.00187 D92 -3.13686 0.00000 -0.00000 -0.00170 -0.00170 -3.13856 D93 3.14131 0.00001 0.00000 0.00111 0.00111 -3.14077 D94 0.00158 0.00001 0.00000 0.00209 0.00209 0.00367 D95 -0.00152 0.00000 0.00000 0.00118 0.00118 -0.00034 D96 -3.14125 0.00000 0.00000 0.00216 0.00216 -3.13909 D97 0.00062 -0.00001 -0.00000 -0.00133 -0.00134 -0.00072 D98 -3.13530 0.00000 0.00000 0.00265 0.00265 -3.13266 D99 3.14034 -0.00001 -0.00000 -0.00232 -0.00233 3.13801 D100 0.00442 0.00000 0.00000 0.00166 0.00166 0.00607 D101 -3.12583 0.00004 -0.00000 -0.00151 -0.00152 -3.12734 D102 0.01306 0.00006 -0.00000 0.00203 0.00202 0.01508 D103 -0.00387 -0.00009 0.00000 -0.00493 -0.00493 -0.00880 D104 3.13502 -0.00006 0.00000 -0.00139 -0.00139 3.13363 D105 0.00624 0.00010 0.00000 0.01280 0.01280 0.01904 D106 3.12505 -0.00005 0.00000 0.00441 0.00441 3.12947 D107 -3.11536 0.00024 -0.00001 0.01630 0.01630 -3.09906 D108 0.00345 0.00008 -0.00000 0.00792 0.00791 0.01137 D109 3.14144 0.00004 -0.00000 0.00215 0.00215 -3.13960 D110 0.00091 0.00004 -0.00000 -0.00045 -0.00046 0.00045 D111 0.00257 0.00001 -0.00000 -0.00141 -0.00141 0.00116 D112 -3.13796 0.00001 -0.00000 -0.00401 -0.00402 3.14121 D113 -3.13783 0.00003 -0.00000 0.00061 0.00061 -3.13722 D114 0.00029 -0.00002 0.00000 -0.00105 -0.00105 -0.00077 D115 0.00270 0.00003 -0.00000 0.00322 0.00322 0.00593 D116 3.14082 -0.00001 -0.00000 0.00156 0.00156 -3.14081 D117 -0.00315 -0.00004 0.00000 -0.00043 -0.00042 -0.00357 D118 3.13443 -0.00008 0.00000 -0.00479 -0.00478 3.12964 D119 -3.14122 0.00001 -0.00000 0.00126 0.00125 -3.13997 D120 -0.00365 -0.00003 -0.00000 -0.00311 -0.00311 -0.00676 D121 3.11918 -0.00017 0.00000 -0.01358 -0.01358 3.10560 D122 0.00008 -0.00002 0.00000 -0.00529 -0.00528 -0.00520 D123 -0.01848 -0.00013 0.00000 -0.00931 -0.00931 -0.02779 D124 -3.13758 0.00002 0.00000 -0.00102 -0.00101 -3.13859 Item Value Threshold Converged? Maximum Force 0.000791 0.000002 NO RMS Force 0.000151 0.000001 NO Maximum Displacement 0.652629 0.000006 NO RMS Displacement 0.123648 0.000004 NO Predicted change in Energy=-5.011576D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.816050 8.265546 6.809765 2 9 0 -1.772887 10.919986 2.939948 3 9 0 2.466933 9.250026 -0.007891 4 8 0 1.226988 8.396149 4.547585 5 7 0 1.039701 11.404580 4.891996 6 7 0 2.359580 11.239210 5.168261 7 7 0 2.017859 13.165654 4.009579 8 7 0 -0.447769 7.314750 6.561413 9 7 0 3.471981 3.676238 12.002448 10 6 0 2.893406 12.322128 4.617135 11 6 0 0.862172 12.549997 4.202962 12 6 0 0.046578 10.401439 5.207358 13 6 0 0.090094 9.179069 4.256903 14 6 0 -1.215486 8.342599 4.452391 15 6 0 -1.219529 7.099489 3.564088 16 6 0 -1.374777 7.948852 5.890456 17 6 0 -2.098928 7.501036 8.164473 18 6 0 -0.834879 7.053161 7.858626 19 6 0 2.718573 4.267464 11.332629 20 6 0 0.075337 6.344231 8.759709 21 6 0 -0.227781 6.179957 10.120081 22 6 0 0.632212 5.501124 10.965801 23 6 0 1.829111 4.966098 10.465875 24 6 0 2.143378 5.125381 9.108371 25 6 0 1.274638 5.806603 8.271163 26 6 0 0.212970 9.624943 2.809968 27 6 0 1.301046 9.224687 2.032949 28 6 0 1.405811 9.654839 0.719413 29 6 0 0.464814 10.480718 0.125242 30 6 0 -0.620657 10.893067 0.891655 31 6 0 -0.722571 10.464453 2.204835 32 1 0 3.957607 12.510905 4.667112 33 1 0 -0.116190 12.889706 3.889026 34 1 0 1.033227 7.934643 5.385037 35 1 0 -2.058492 8.984486 4.175644 36 1 0 -2.647934 7.405573 9.090003 37 1 0 -1.144253 6.595115 10.528292 38 1 0 0.387994 5.381873 12.015834 39 1 0 3.066798 4.710758 8.718971 40 1 0 1.516160 5.921118 7.220086 41 1 0 2.057991 8.579441 2.459255 42 1 0 0.581825 10.794994 -0.905162 43 1 0 -1.383403 11.548027 0.485920 44 1 0 -0.928408 10.893723 5.161336 45 1 0 0.214333 10.057840 6.231619 46 1 0 -0.357101 6.468027 3.789823 47 1 0 -2.128196 6.513505 3.722991 48 1 0 -1.173187 7.379801 2.508986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807257 0.000000 3 F 8.680988 5.427209 0.000000 4 O 4.634724 4.237157 4.797805 0.000000 5 N 5.328995 3.457741 5.539674 3.033868 0.000000 6 N 6.190667 4.705801 5.546254 3.122659 1.358584 7 N 7.430934 4.533971 5.627955 4.864475 2.199280 8 N 2.564069 5.279079 7.442885 2.833679 4.661141 9 N 9.357619 12.732220 13.278761 9.104534 10.779694 10 C 7.339030 5.152984 5.568712 4.265571 2.086544 11 C 6.219425 3.345994 5.585370 4.184055 1.348430 12 C 3.914637 2.953047 5.863676 2.418647 1.446389 13 C 3.974582 2.869819 4.882916 1.410669 2.501599 14 C 2.850430 3.039918 5.854721 2.444915 3.828165 15 C 3.800393 3.910493 5.565416 2.938373 5.039967 16 C 1.738589 4.206142 7.158372 2.961850 4.332284 17 C 1.712885 6.252294 9.523319 4.994480 5.983123 18 C 2.548534 6.326578 8.809669 4.125276 5.590151 19 C 8.189811 11.613197 12.389376 8.081317 9.759036 20 C 3.981690 7.630405 9.541184 4.824796 6.441765 21 C 4.691163 8.741255 10.920744 6.170946 7.499072 22 C 6.066727 9.978120 11.740631 7.066005 8.479856 23 C 6.769861 10.250012 11.333960 6.866874 8.552506 24 C 6.303979 9.325450 10.011175 5.686692 7.643577 25 C 4.991574 7.990991 9.045522 4.535753 6.543036 26 C 5.198201 2.374376 3.627843 2.357431 2.861019 27 C 6.378746 3.625707 2.350524 2.648651 3.604772 28 C 7.539670 4.078664 1.348638 4.033755 4.539392 29 C 7.768777 3.622545 2.353892 4.948076 4.889372 30 C 6.837224 2.350290 3.611368 4.797313 4.361326 31 C 5.515724 1.360538 4.067423 3.683360 3.348175 32 H 8.276258 6.192954 5.891612 4.939816 3.128690 33 H 6.099411 2.743208 5.925012 4.736020 2.132518 34 H 4.117800 4.771269 5.733186 0.975632 3.504796 35 H 2.833613 2.314017 6.168626 3.358401 3.996100 36 H 2.442806 7.137225 10.598847 6.052257 6.871242 37 H 4.405983 8.756863 11.449908 6.680971 7.724535 38 H 6.759041 10.849507 12.800569 8.097192 9.351299 39 H 7.133687 9.765970 9.855097 5.862378 7.972586 40 H 4.942949 7.357044 8.014316 3.653992 5.976234 41 H 6.540776 4.514958 2.589156 2.255058 3.864784 42 H 8.801350 4.510562 2.597239 5.991923 5.847075 43 H 7.267611 2.562887 4.511069 5.765899 5.030458 44 H 3.631504 2.376636 6.399296 3.355637 2.051091 45 H 3.567883 3.940486 6.682684 2.573453 2.071118 46 H 4.289237 4.748335 5.489747 2.607910 5.247418 47 H 3.615379 4.489597 6.520985 3.934661 5.943464 48 H 4.688309 3.616390 4.804465 3.309031 5.174404 6 7 8 9 10 6 N 0.000000 7 N 2.273875 0.000000 8 N 5.022297 6.842826 0.000000 9 N 10.253882 12.491975 7.629421 0.000000 10 C 1.327185 1.359134 6.325939 11.385473 0.000000 11 C 2.211831 1.323648 5.889486 12.099037 2.085516 12 C 2.460359 3.600210 3.406683 10.155538 3.484514 13 C 3.197706 4.435123 3.012598 10.085226 4.226955 14 C 4.656600 5.823441 2.468569 10.037461 5.722481 15 C 5.702691 6.890393 3.102564 10.243770 6.730609 16 C 5.029259 6.500977 1.308286 8.893972 6.242137 17 C 6.544427 8.142419 2.308860 7.771368 7.794224 18 C 5.913174 7.766328 1.378784 6.864686 7.222837 19 C 9.313084 11.545382 6.486615 1.168687 10.488375 20 C 6.486685 8.536331 2.459279 5.400993 7.799851 21 C 7.537307 9.548880 3.741694 4.847695 8.817624 22 C 8.337920 10.442896 4.884080 3.531166 9.588777 23 C 8.227882 10.438013 5.093640 2.593032 9.457888 24 C 7.276683 9.521524 4.241978 3.498697 8.516273 25 C 6.349670 8.536340 2.857348 4.825895 7.643585 26 C 3.574260 4.151304 4.454987 11.424094 4.210154 27 C 3.874142 4.466778 5.216627 11.614179 4.336792 28 C 4.817899 4.850322 6.560544 12.935208 4.951728 29 C 5.440358 4.970806 7.230522 14.014707 5.428255 30 C 5.224078 4.674171 6.706742 13.866579 5.316960 31 C 4.345319 4.250124 5.382928 12.635954 4.727096 32 H 2.102867 2.150272 7.070766 11.493229 1.081969 33 H 3.238830 2.155191 6.191263 12.790254 3.148009 34 H 3.567403 5.497715 1.990346 8.238426 4.827004 35 H 5.058500 5.841779 3.327814 10.955478 5.987993 36 H 7.426441 8.986594 3.353020 7.735867 8.653641 37 H 7.910398 9.780826 4.091344 5.657083 9.167505 38 H 9.224142 11.284672 5.846813 3.524251 10.449161 39 H 7.465145 9.734676 4.877296 3.466356 8.648010 40 H 5.762243 7.939922 2.496613 5.633446 7.045927 41 H 3.808417 4.841329 4.970511 10.821890 4.400235 42 H 6.343832 5.642420 8.301921 15.021188 6.178294 43 H 6.002467 5.157662 7.463756 14.770586 5.996438 44 H 3.306097 3.894703 3.873019 10.874572 4.116159 45 H 2.669915 4.224769 2.841072 9.199978 3.861475 46 H 5.660798 7.109637 2.899460 9.481728 6.746906 47 H 6.675420 7.843660 3.394476 10.390451 7.730206 48 H 5.869175 6.775740 4.117357 11.199098 6.738551 11 12 13 14 15 11 C 0.000000 12 C 2.508049 0.000000 13 C 3.458638 1.549015 0.000000 14 C 4.699051 2.530138 1.562830 0.000000 15 C 5.869385 3.899517 2.553381 1.527881 0.000000 16 C 5.387218 2.915828 2.515507 1.499480 2.481432 17 C 7.067792 4.664768 4.782961 3.907461 4.700864 18 C 6.816089 4.360866 4.283394 3.661959 4.311978 19 C 11.085067 9.071061 9.005479 8.911858 9.158561 20 C 7.739159 5.392677 5.320882 4.920639 5.407547 21 C 8.762289 6.483134 6.593374 6.146161 6.694038 22 C 9.771156 7.583912 7.670104 7.342512 7.795452 23 C 9.883045 7.769965 7.702249 7.538721 7.840932 24 C 8.990520 6.888487 6.647188 6.581080 6.778298 25 C 7.886301 5.657521 5.375031 5.216801 5.481694 26 C 3.304215 2.525492 1.519053 2.526351 2.999779 27 C 3.994904 3.610444 2.532678 3.600655 3.635128 28 C 4.562083 4.748323 3.804116 4.746399 4.638362 29 C 4.589947 5.099912 4.348025 5.110693 5.108364 30 C 3.988603 4.394564 3.842896 4.420130 4.678865 31 C 3.294453 3.100113 2.554137 3.129974 3.662993 32 H 3.130285 4.476367 5.121236 6.646937 7.569863 33 H 1.082197 2.820633 3.734530 4.711902 5.903352 34 H 4.767395 2.662729 1.926339 2.468394 3.014672 35 H 4.609110 2.739253 2.158909 1.095111 2.151993 36 H 7.916382 5.595582 5.831032 4.943416 5.715746 37 H 8.916062 6.649701 6.894255 6.322606 6.982850 38 H 10.613568 8.465693 8.643405 8.279053 8.773046 39 H 9.311734 7.337371 6.981162 7.052087 7.116984 40 H 7.312508 5.126794 4.629078 4.581003 4.715811 41 H 4.498424 3.862322 2.731980 3.839837 3.762055 42 H 5.408472 6.148518 5.431383 6.160190 6.072547 43 H 4.456787 5.064729 4.690785 5.102534 5.412159 44 H 2.620668 1.093188 2.189837 2.663315 4.127004 45 H 3.278107 1.093304 2.164990 2.855186 4.233618 46 H 6.216725 4.200487 2.787094 2.165605 1.092467 47 H 6.753659 4.695638 3.508718 2.170403 1.092841 48 H 5.808887 4.230760 2.808639 2.169238 1.092687 16 17 18 19 20 16 C 0.000000 17 C 2.428186 0.000000 18 C 2.228776 1.375484 0.000000 19 C 7.741148 6.610712 5.697001 0.000000 20 C 3.593084 2.533759 1.463908 4.233151 0.000000 21 C 4.725920 3.011784 2.499047 3.716033 1.403381 22 C 5.981513 4.393883 3.770373 2.451404 2.426475 23 C 6.332154 5.210744 4.272051 1.424954 2.808198 24 C 5.541153 4.952963 3.761411 2.452385 2.425686 25 C 4.156488 3.776696 2.484784 3.718396 1.402157 26 C 3.849627 6.206979 5.762031 10.373831 6.795692 27 C 4.864992 7.219861 6.573904 10.633319 7.419480 28 C 6.114061 8.505938 7.921980 11.974451 8.796400 29 C 6.559888 8.948772 8.558187 13.011128 9.582079 30 C 5.850223 8.159966 7.957980 12.808708 9.114965 31 C 4.509703 6.796579 6.604155 11.556849 7.783268 32 H 7.123427 8.603019 7.933514 10.673266 8.357585 33 H 5.477390 7.158803 7.095033 11.738235 8.161096 34 H 2.460515 4.209950 3.222650 7.187659 3.851672 35 H 2.116740 4.255939 4.334928 9.812904 5.704194 36 H 3.486141 1.080336 2.219832 6.608820 2.941385 37 H 4.836865 2.705501 2.726286 4.581085 2.162921 38 H 6.871463 5.050605 4.644460 2.672129 3.409727 39 H 6.181694 5.897274 4.631428 2.673757 3.408626 40 H 3.773213 4.056707 2.686380 4.592753 2.150682 41 H 4.894352 7.140900 6.312799 9.887683 6.973006 42 H 7.622942 10.014733 9.633916 14.033455 10.652490 43 H 6.493315 8.709207 8.652253 13.692475 9.882459 44 H 3.066452 4.679666 4.694042 9.761794 5.886737 45 H 2.662611 3.952765 3.574366 8.112951 4.494603 46 H 2.764266 4.820647 4.138334 8.437782 4.990200 47 H 2.706615 4.550038 4.366620 9.297444 5.500249 48 H 3.434938 5.732036 5.370269 10.133563 6.457767 21 22 23 24 25 21 C 0.000000 22 C 1.384068 0.000000 23 C 2.413262 1.403121 0.000000 24 C 2.785334 2.423810 1.402480 0.000000 25 C 2.411463 2.786953 2.414674 1.385529 0.000000 26 C 8.093204 9.148730 9.106572 7.977620 6.747704 27 C 8.775500 9.700933 9.461959 8.220427 7.113319 28 C 10.154604 11.083333 10.823908 9.562144 8.476736 29 C 10.902892 11.930721 11.798348 10.592158 9.426515 30 C 10.369745 11.494831 11.523715 10.412517 9.160862 31 C 9.014036 10.159951 10.246354 9.185758 7.904729 32 H 9.345226 9.993436 9.750910 8.806938 8.070636 33 H 9.157469 10.258265 10.479633 9.624550 8.444399 34 H 5.204777 6.101455 5.938064 4.794539 3.593961 35 H 6.822992 8.091968 8.415932 7.541897 6.162952 36 H 2.901782 4.231418 5.280908 5.306249 4.314368 37 H 1.085778 2.131680 3.390942 3.871022 3.401091 38 H 2.147090 1.084634 2.156864 3.405951 3.871575 39 H 3.869872 3.405897 2.156094 1.084550 2.147847 40 H 3.393862 3.871453 3.397815 2.142947 1.084532 41 H 8.346888 9.158069 8.787184 7.493235 6.486952 42 H 11.979567 12.997975 12.838700 11.612657 10.467520 43 H 11.089125 12.266036 12.379076 11.315265 10.031906 44 H 6.877472 8.075114 8.418954 7.634705 6.356353 45 H 5.509409 6.584130 6.816324 6.027111 4.832908 46 H 6.338129 7.308099 7.183661 6.028436 4.814817 47 H 6.681736 7.816845 7.970021 7.012528 5.724059 48 H 7.762873 8.849103 8.840353 7.722299 6.455190 26 27 28 29 30 26 C 0.000000 27 C 1.395662 0.000000 28 C 2.407111 1.386140 0.000000 29 C 2.829051 2.432333 1.385854 0.000000 30 C 2.446016 2.789084 2.381061 1.391283 0.000000 31 C 1.395063 2.379410 2.718817 2.394756 1.385113 32 H 5.079376 4.979493 5.500282 6.078639 6.150771 33 H 3.454185 4.345796 4.777793 4.506314 3.636659 34 H 3.187619 3.601727 4.986576 5.871204 5.628329 35 H 2.726682 3.991909 4.939261 5.001153 4.061358 36 H 7.249084 8.288886 9.568637 9.975603 9.137032 37 H 8.402050 9.223068 10.586730 11.220983 10.564625 38 H 10.138158 10.735869 12.120368 12.937940 12.455440 39 H 8.198163 8.258107 9.549646 10.673094 10.634150 40 H 5.904724 6.153554 7.497439 8.498946 8.326782 41 H 2.149460 1.082148 2.146827 3.405978 3.871097 42 H 3.912450 3.408172 2.148988 1.083602 2.164286 43 H 3.412896 3.872657 3.379112 2.164519 1.084147 44 H 2.905423 4.188431 5.168568 5.241554 4.280758 45 H 3.448927 4.416324 5.653887 6.126125 5.469006 46 H 3.354283 3.665410 4.763512 5.496034 5.296208 47 H 3.999465 4.686838 5.601666 5.950317 5.428600 48 H 2.655689 3.122827 3.876803 4.240397 3.906927 31 32 33 34 35 31 C 0.000000 32 H 5.670524 0.000000 33 H 3.014308 4.164701 0.000000 34 H 4.426788 5.478101 5.302062 0.000000 35 H 2.803403 6.990752 4.370976 3.481886 0.000000 36 H 7.776200 9.447727 7.970922 5.249536 5.195318 37 H 9.188554 9.766216 9.206446 5.743590 6.848435 38 H 11.105029 10.842921 11.075503 7.134454 8.968428 39 H 9.481471 8.834783 10.017733 5.063987 8.073114 40 H 7.127871 7.476873 7.894413 2.766751 5.606335 41 H 3.368906 4.892809 5.034848 3.166403 4.478335 42 H 3.388627 6.737247 5.278190 6.924736 6.005314 43 H 2.136703 6.850977 3.871313 6.549656 4.543297 44 H 2.994585 5.170365 2.502483 3.557276 2.427728 45 H 4.154288 4.741024 3.690048 2.428015 3.247284 46 H 4.314762 7.476812 6.426962 2.574623 3.062051 47 H 4.459884 8.596346 6.688175 3.844038 2.513067 48 H 3.132194 7.570388 5.777613 3.667122 2.477202 36 37 38 39 40 36 H 0.000000 37 H 2.233064 0.000000 38 H 4.676827 2.456119 0.000000 39 H 6.329127 4.955542 4.300662 0.000000 40 H 4.799987 4.298407 4.956082 2.473077 0.000000 41 H 8.215261 8.905127 10.214771 7.427547 5.479578 42 H 11.037338 12.302122 14.010410 11.654053 9.520887 43 H 9.632715 11.199900 13.194628 11.590326 9.242216 44 H 5.527963 6.879595 8.893680 8.176032 5.911105 45 H 4.837091 5.683100 7.439891 6.550937 4.447954 46 H 5.849685 6.785479 8.330796 6.253605 3.946507 47 H 5.465412 6.876549 8.739740 7.429514 5.085462 48 H 6.744281 8.057657 9.839165 7.979046 5.617366 41 42 43 44 45 41 H 0.000000 42 H 4.290342 0.000000 43 H 4.954770 2.522754 0.000000 44 H 4.644968 6.252436 4.742852 0.000000 45 H 4.451457 7.184155 6.147070 1.774841 0.000000 46 H 3.472917 6.453457 6.146175 4.668429 4.379003 47 H 4.836247 6.862591 6.031563 4.763889 4.933860 48 H 3.447045 5.138094 4.638005 4.409368 4.791148 46 47 48 46 H 0.000000 47 H 1.772939 0.000000 48 H 1.771404 1.770966 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2426739 0.0682137 0.0643488 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3120.4389759178 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.081508 0.017588 -0.018085 Rot= 0.999997 -0.000439 -0.000514 0.002348 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= 39923712. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 635. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2033 94. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1857. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3087 765. Error on total polarization charges = 0.00990 SCF Done: E(RM06L) = -1795.28867084 A.U. after 12 cycles NFock= 12 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 -0.000704833 0.000590418 0.000827829 2 9 -0.000265683 -0.000341673 0.000133556 3 9 -0.000019365 0.000041504 0.000151385 4 8 -0.000594899 -0.001215096 0.000375161 5 7 0.000679307 0.002037379 0.000099586 6 7 0.000789390 -0.002541976 0.000655941 7 7 -0.000258991 0.000822478 -0.000107825 8 7 0.000896940 0.000388531 -0.000025622 9 7 0.000038970 0.000013349 0.002194289 10 6 -0.002333422 -0.000535778 0.000118113 11 6 0.000223257 0.000887671 -0.001048834 12 6 -0.000219152 0.000685287 0.000821145 13 6 0.000417360 -0.000565072 -0.000337217 14 6 -0.001634960 0.000515808 -0.000356810 15 6 -0.000023720 -0.000063061 0.000132583 16 6 0.001412237 -0.001799919 -0.000007101 17 6 -0.000540491 -0.000425012 0.000016962 18 6 -0.000425074 0.000839273 -0.000506375 19 6 0.000497452 -0.000335998 -0.004396364 20 6 -0.000745634 0.000274590 -0.000028033 21 6 -0.000465706 0.000055041 0.001300397 22 6 -0.001179855 0.000564598 0.000288896 23 6 -0.000525296 0.000421829 0.001738377 24 6 0.000747642 -0.000116579 -0.000850226 25 6 0.001184411 -0.000831431 -0.000230645 26 6 0.000967984 0.000507723 0.000188375 27 6 -0.000630737 -0.000062603 0.000073880 28 6 0.000806607 -0.000499738 -0.000790419 29 6 -0.000879658 0.000274695 0.000390135 30 6 0.000032109 0.000295431 -0.000196446 31 6 0.000477473 0.000665913 0.000113632 32 1 -0.000411290 -0.000235359 0.000041390 33 1 0.000471357 -0.000090982 -0.000414202 34 1 0.000802937 0.000213553 -0.000853911 35 1 0.000139680 -0.000460505 0.000177387 36 1 -0.000002751 0.000014357 0.000157154 37 1 0.000210706 -0.000051902 -0.000024001 38 1 -0.000269211 0.000199890 0.000020095 39 1 0.000193757 0.000023150 -0.000262478 40 1 0.000129625 0.000059287 -0.000022646 41 1 0.000156775 -0.000102963 0.000135377 42 1 0.000063766 -0.000034266 -0.000048853 43 1 0.000079508 -0.000064764 0.000064781 44 1 0.000607889 -0.000487627 0.000388808 45 1 -0.000316154 0.000261207 -0.000033300 46 1 0.000144952 -0.000047274 0.000088924 47 1 0.000372400 0.000281561 0.000016507 48 1 -0.000097610 -0.000024944 -0.000169358 ------------------------------------------------------------------- Cartesian Forces: Max 0.004396364 RMS 0.000753016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003783412 RMS 0.000569797 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 11 12 15 13 19 20 DE= 3.40D-04 DEPred=-5.01D-05 R=-6.78D+00 Trust test=-6.78D+00 RLast= 3.20D-01 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00102 0.00355 0.00405 0.00640 0.00774 Eigenvalues --- 0.00999 0.01156 0.01250 0.01472 0.01512 Eigenvalues --- 0.01748 0.01801 0.01851 0.01910 0.02027 Eigenvalues --- 0.02052 0.02107 0.02130 0.02136 0.02161 Eigenvalues --- 0.02175 0.02182 0.02198 0.02208 0.02218 Eigenvalues --- 0.02219 0.02228 0.02236 0.02242 0.02254 Eigenvalues --- 0.02260 0.02293 0.02436 0.02473 0.02547 Eigenvalues --- 0.02749 0.03318 0.04388 0.04790 0.05012 Eigenvalues --- 0.05172 0.05552 0.05611 0.05920 0.06295 Eigenvalues --- 0.06371 0.07513 0.08368 0.09803 0.12615 Eigenvalues --- 0.15230 0.15871 0.15910 0.15984 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16005 Eigenvalues --- 0.16009 0.16046 0.16076 0.16236 0.17233 Eigenvalues --- 0.18604 0.19558 0.20205 0.21642 0.22048 Eigenvalues --- 0.22361 0.22902 0.23005 0.23469 0.23679 Eigenvalues --- 0.23779 0.24374 0.24691 0.24960 0.24989 Eigenvalues --- 0.24999 0.25157 0.25245 0.26106 0.26596 Eigenvalues --- 0.27006 0.28381 0.29542 0.29736 0.30172 Eigenvalues --- 0.31320 0.33106 0.33549 0.34370 0.34449 Eigenvalues --- 0.34547 0.34606 0.34684 0.35044 0.35225 Eigenvalues --- 0.35392 0.35435 0.35477 0.35514 0.35541 Eigenvalues --- 0.35621 0.35790 0.35936 0.36311 0.36562 Eigenvalues --- 0.38579 0.39943 0.41450 0.41503 0.42260 Eigenvalues --- 0.43174 0.43925 0.44536 0.45182 0.46422 Eigenvalues --- 0.46672 0.46837 0.47049 0.47263 0.47408 Eigenvalues --- 0.47953 0.48116 0.49209 0.50032 0.51459 Eigenvalues --- 0.52967 0.53594 0.54591 0.56858 0.60835 Eigenvalues --- 0.63136 0.66052 1.21434 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 RFO step: Lambda=-6.79573545D-04. DidBck=T Rises=T En-DIIS coefs: 0.30021 0.69979 Iteration 1 RMS(Cart)= 0.08523100 RMS(Int)= 0.00128646 Iteration 2 RMS(Cart)= 0.00256752 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000369 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28546 0.00129 0.00491 0.00000 0.00491 3.29036 R2 3.23688 -0.00046 -0.00028 0.00000 -0.00028 3.23660 R3 2.57104 0.00016 0.00050 0.00000 0.00050 2.57154 R4 2.54856 -0.00011 -0.00230 0.00000 -0.00230 2.54625 R5 2.66578 0.00063 -0.00197 0.00000 -0.00197 2.66381 R6 1.84368 -0.00099 -0.00245 0.00000 -0.00245 1.84123 R7 2.56735 -0.00078 -0.00015 0.00000 -0.00015 2.56720 R8 2.54816 0.00110 0.00165 0.00000 0.00165 2.54982 R9 2.73328 -0.00020 -0.00126 0.00000 -0.00126 2.73202 R10 2.50802 -0.00042 -0.00073 0.00000 -0.00073 2.50728 R11 2.56839 0.00034 0.00043 0.00000 0.00043 2.56882 R12 2.50133 -0.00109 -0.00132 0.00000 -0.00132 2.50002 R13 2.47230 -0.00056 -0.00113 0.00000 -0.00113 2.47117 R14 2.60552 -0.00014 -0.00011 0.00000 -0.00011 2.60541 R15 2.20850 0.00128 0.00054 0.00000 0.00054 2.20904 R16 2.04463 -0.00045 -0.00066 0.00000 -0.00066 2.04396 R17 2.04506 -0.00033 -0.00054 0.00000 -0.00054 2.04452 R18 2.92721 0.00098 0.00291 0.00000 0.00291 2.93012 R19 2.06583 -0.00078 -0.00181 0.00000 -0.00181 2.06401 R20 2.06604 -0.00016 -0.00076 0.00000 -0.00076 2.06529 R21 2.95332 0.00050 0.00308 0.00000 0.00308 2.95640 R22 2.87059 0.00006 0.00122 0.00000 0.00122 2.87182 R23 2.88728 -0.00015 -0.00011 0.00000 -0.00011 2.88716 R24 2.83361 0.00017 0.00077 0.00000 0.00077 2.83437 R25 2.06946 -0.00042 -0.00092 0.00000 -0.00092 2.06854 R26 2.06446 0.00016 0.00007 0.00000 0.00007 2.06453 R27 2.06517 -0.00046 -0.00099 0.00000 -0.00099 2.06418 R28 2.06488 0.00015 0.00043 0.00000 0.00043 2.06531 R29 2.59929 0.00010 -0.00009 0.00000 -0.00009 2.59920 R30 2.04154 0.00013 0.00018 0.00000 0.00018 2.04172 R31 2.76638 -0.00042 -0.00023 0.00000 -0.00023 2.76616 R32 2.69277 -0.00085 -0.00171 0.00000 -0.00171 2.69106 R33 2.65201 0.00074 0.00118 0.00000 0.00118 2.65318 R34 2.64969 0.00136 0.00222 0.00000 0.00222 2.65191 R35 2.61551 -0.00069 -0.00096 0.00000 -0.00096 2.61455 R36 2.05182 -0.00021 -0.00047 0.00000 -0.00047 2.05135 R37 2.65151 0.00150 0.00212 0.00000 0.00212 2.65363 R38 2.04966 0.00006 0.00011 0.00000 0.00011 2.04977 R39 2.65030 0.00063 0.00103 0.00000 0.00103 2.65134 R40 2.61827 -0.00078 -0.00103 0.00000 -0.00103 2.61724 R41 2.04950 0.00025 0.00048 0.00000 0.00048 2.04998 R42 2.04947 0.00006 0.00001 0.00000 0.00001 2.04948 R43 2.63742 -0.00005 0.00025 0.00000 0.00025 2.63767 R44 2.63629 -0.00004 0.00020 0.00000 0.00020 2.63649 R45 2.61942 0.00047 0.00088 0.00000 0.00088 2.62030 R46 2.04496 0.00023 0.00052 0.00000 0.00052 2.04548 R47 2.61889 0.00065 0.00134 0.00000 0.00134 2.62023 R48 2.62914 -0.00017 -0.00083 0.00000 -0.00083 2.62832 R49 2.04771 0.00004 0.00027 0.00000 0.00027 2.04798 R50 2.61748 -0.00006 0.00006 0.00000 0.00006 2.61754 R51 2.04874 -0.00012 -0.00027 0.00000 -0.00027 2.04847 A1 1.56063 -0.00015 -0.00043 0.00000 -0.00044 1.56019 A2 1.85391 0.00121 0.00216 0.00000 0.00216 1.85607 A3 1.91263 0.00132 0.00156 0.00000 0.00156 1.91418 A4 2.13922 -0.00280 -0.01073 0.00000 -0.01073 2.12849 A5 2.22704 0.00145 0.00879 0.00000 0.00880 2.23584 A6 1.77931 -0.00187 -0.00232 0.00000 -0.00232 1.77699 A7 1.78081 -0.00084 -0.00062 0.00000 -0.00062 1.78019 A8 1.95576 -0.00078 -0.00149 0.00000 -0.00149 1.95427 A9 2.01853 0.00188 0.00226 0.00000 0.00226 2.02079 A10 2.11624 -0.00111 -0.00152 0.00000 -0.00152 2.11473 A11 2.14835 -0.00077 -0.00073 0.00000 -0.00073 2.14762 A12 1.93350 -0.00049 -0.00091 0.00000 -0.00091 1.93259 A13 2.13401 0.00054 0.00015 0.00000 0.00015 2.13415 A14 2.21548 -0.00005 0.00083 0.00000 0.00083 2.21631 A15 1.97602 -0.00119 -0.00633 0.00000 -0.00633 1.96970 A16 1.86595 0.00065 0.00849 0.00000 0.00849 1.87443 A17 1.89323 0.00015 -0.00457 0.00000 -0.00458 1.88865 A18 1.93327 0.00016 -0.00036 0.00000 -0.00036 1.93291 A19 1.89919 0.00063 0.00512 0.00000 0.00513 1.90432 A20 1.89422 -0.00039 -0.00242 0.00000 -0.00242 1.89180 A21 1.91152 0.00101 0.00360 0.00000 0.00360 1.91512 A22 1.92884 -0.00070 -0.00245 0.00000 -0.00244 1.92639 A23 1.86919 -0.00027 -0.00202 0.00000 -0.00203 1.86717 A24 1.89879 -0.00019 0.00356 0.00000 0.00356 1.90235 A25 1.93382 -0.00100 -0.00551 0.00000 -0.00551 1.92831 A26 1.92178 0.00114 0.00268 0.00000 0.00268 1.92446 A27 1.94438 -0.00037 -0.00412 0.00000 -0.00413 1.94026 A28 1.92757 -0.00091 -0.00451 0.00000 -0.00452 1.92305 A29 1.87313 0.00073 0.00531 0.00000 0.00531 1.87844 A30 1.92160 0.00085 0.00346 0.00000 0.00347 1.92507 A31 1.90491 -0.00013 0.00031 0.00000 0.00031 1.90522 A32 1.89073 -0.00017 -0.00027 0.00000 -0.00027 1.89045 A33 1.92630 -0.00010 -0.00070 0.00000 -0.00070 1.92560 A34 1.93256 -0.00013 -0.00031 0.00000 -0.00031 1.93226 A35 1.93111 0.00015 0.00037 0.00000 0.00037 1.93148 A36 1.89274 0.00007 0.00076 0.00000 0.00076 1.89351 A37 1.89054 0.00003 0.00024 0.00000 0.00024 1.89077 A38 1.88938 -0.00001 -0.00034 0.00000 -0.00034 1.88904 A39 1.98723 0.00033 0.00019 0.00000 0.00021 1.98744 A40 2.14998 -0.00069 -0.00390 0.00000 -0.00387 2.14611 A41 2.14581 0.00037 0.00380 0.00000 0.00382 2.14964 A42 1.93287 -0.00039 -0.00093 0.00000 -0.00093 1.93194 A43 2.09930 0.00025 0.00176 0.00000 0.00176 2.10106 A44 2.25072 0.00014 -0.00075 0.00000 -0.00075 2.24997 A45 1.98826 0.00099 0.00266 0.00000 0.00266 1.99092 A46 2.09027 -0.00087 -0.00190 0.00000 -0.00190 2.08837 A47 2.20460 -0.00012 -0.00074 0.00000 -0.00074 2.20387 A48 2.11655 -0.00002 -0.00047 0.00000 -0.00047 2.11607 A49 2.09790 -0.00059 -0.00111 0.00000 -0.00111 2.09679 A50 2.06873 0.00061 0.00160 0.00000 0.00160 2.07032 A51 2.11241 -0.00048 -0.00091 0.00000 -0.00091 2.11150 A52 2.09670 0.00029 0.00021 0.00000 0.00021 2.09691 A53 2.07404 0.00019 0.00069 0.00000 0.00069 2.07473 A54 2.09363 -0.00027 -0.00110 0.00000 -0.00110 2.09253 A55 2.10083 -0.00020 -0.00046 0.00000 -0.00046 2.10037 A56 2.08872 0.00047 0.00156 0.00000 0.00156 2.09028 A57 2.09750 0.00049 -0.00099 0.00000 -0.00099 2.09652 A58 2.09968 -0.00129 -0.00137 0.00000 -0.00137 2.09831 A59 2.08600 0.00079 0.00236 0.00000 0.00236 2.08836 A60 2.09464 -0.00063 -0.00157 0.00000 -0.00157 2.09307 A61 2.08851 0.00052 0.00142 0.00000 0.00142 2.08994 A62 2.10003 0.00011 0.00015 0.00000 0.00015 2.10018 A63 2.11097 -0.00003 -0.00039 0.00000 -0.00039 2.11058 A64 2.08021 0.00009 -0.00006 0.00000 -0.00006 2.08015 A65 2.09196 -0.00007 0.00047 0.00000 0.00047 2.09243 A66 2.10504 0.00073 0.00086 0.00000 0.00086 2.10590 A67 2.13597 -0.00084 -0.00045 0.00000 -0.00045 2.13552 A68 2.04193 0.00012 -0.00036 0.00000 -0.00036 2.04157 A69 2.09152 0.00000 0.00099 0.00000 0.00099 2.09250 A70 2.09094 -0.00004 -0.00115 0.00000 -0.00115 2.08978 A71 2.10073 0.00004 0.00017 0.00000 0.00017 2.10090 A72 2.06845 0.00009 0.00101 0.00000 0.00101 2.06946 A73 2.07363 0.00033 0.00102 0.00000 0.00102 2.07465 A74 2.14111 -0.00041 -0.00204 0.00000 -0.00204 2.13907 A75 2.06031 0.00027 0.00159 0.00000 0.00159 2.06190 A76 2.10274 -0.00022 -0.00187 0.00000 -0.00187 2.10087 A77 2.12012 -0.00006 0.00029 0.00000 0.00029 2.12042 A78 2.08054 -0.00013 -0.00058 0.00000 -0.00058 2.07995 A79 2.11975 0.00008 0.00059 0.00000 0.00059 2.12033 A80 2.08287 0.00004 0.00002 0.00000 0.00002 2.08288 A81 2.07695 -0.00032 0.00034 0.00000 0.00035 2.07730 A82 2.05493 0.00018 -0.00066 0.00000 -0.00066 2.05428 A83 2.15090 0.00015 0.00045 0.00000 0.00045 2.15135 A84 3.18367 -0.00378 -0.02582 0.00000 -0.02582 3.15785 A85 3.15577 -0.00089 -0.00979 0.00000 -0.00979 3.14598 D1 0.00560 -0.00024 -0.00412 0.00000 -0.00412 0.00148 D2 3.12840 0.00036 0.01464 0.00000 0.01466 -3.14013 D3 -0.00172 0.00032 0.00431 0.00000 0.00431 0.00260 D4 -3.11960 -0.00004 0.00111 0.00000 0.00111 -3.11848 D5 1.28823 0.00023 -0.03597 0.00000 -0.03597 1.25226 D6 -0.80339 0.00026 -0.04114 0.00000 -0.04114 -0.84453 D7 -2.89682 -0.00056 -0.04176 0.00000 -0.04176 -2.93858 D8 0.00296 0.00034 0.00395 0.00000 0.00395 0.00691 D9 3.05197 0.00017 0.00060 0.00000 0.00059 3.05256 D10 -0.00422 -0.00040 -0.00446 0.00000 -0.00446 -0.00868 D11 -3.12576 -0.00046 -0.00810 0.00000 -0.00810 -3.13386 D12 -3.04732 0.00007 0.00053 0.00000 0.00052 -3.04680 D13 0.11432 0.00001 -0.00311 0.00000 -0.00311 0.11121 D14 -1.29516 -0.00011 -0.04575 0.00000 -0.04575 -1.34090 D15 2.85428 -0.00001 -0.04721 0.00000 -0.04721 2.80707 D16 0.81470 0.00002 -0.04649 0.00000 -0.04650 0.76820 D17 1.73628 -0.00039 -0.05048 0.00000 -0.05047 1.68581 D18 -0.39747 -0.00029 -0.05194 0.00000 -0.05194 -0.44940 D19 -2.43704 -0.00025 -0.05122 0.00000 -0.05123 -2.48827 D20 -0.00087 -0.00019 -0.00236 0.00000 -0.00236 -0.00324 D21 3.12957 -0.00009 -0.00117 0.00000 -0.00117 3.12840 D22 -0.00153 -0.00004 -0.00017 0.00000 -0.00016 -0.00169 D23 -3.13174 -0.00014 -0.00137 0.00000 -0.00137 -3.13312 D24 0.00338 0.00026 0.00275 0.00000 0.00275 0.00612 D25 3.12376 0.00032 0.00659 0.00000 0.00659 3.13035 D26 -0.00786 0.00009 0.00271 0.00000 0.00271 -0.00515 D27 -3.13071 -0.00049 -0.01603 0.00000 -0.01601 3.13646 D28 0.00654 0.00016 0.00073 0.00000 0.00074 0.00728 D29 3.13783 0.00021 0.00331 0.00000 0.00331 3.14114 D30 1.27166 -0.00020 -0.05644 0.00000 -0.05643 1.21523 D31 -2.90159 -0.00056 -0.05501 0.00000 -0.05501 -2.95660 D32 -0.78655 0.00010 -0.05285 0.00000 -0.05284 -0.83940 D33 -2.91576 -0.00007 -0.05013 0.00000 -0.05012 -2.96588 D34 -0.80582 -0.00043 -0.04870 0.00000 -0.04870 -0.85452 D35 1.30921 0.00023 -0.04653 0.00000 -0.04653 1.26268 D36 -0.83482 -0.00006 -0.05010 0.00000 -0.05010 -0.88492 D37 1.27512 -0.00042 -0.04868 0.00000 -0.04868 1.22644 D38 -2.89303 0.00025 -0.04651 0.00000 -0.04651 -2.93955 D39 -1.01845 0.00049 0.01559 0.00000 0.01559 -1.00286 D40 1.12281 0.00068 0.01401 0.00000 0.01401 1.13682 D41 -3.10274 0.00040 0.01429 0.00000 0.01430 -3.08844 D42 -3.11771 -0.00021 0.01041 0.00000 0.01041 -3.10731 D43 -0.97645 -0.00001 0.00883 0.00000 0.00883 -0.96762 D44 1.08118 -0.00029 0.00911 0.00000 0.00911 1.09029 D45 1.04308 0.00044 0.01325 0.00000 0.01325 1.05633 D46 -3.09884 0.00063 0.01167 0.00000 0.01167 -3.08717 D47 -1.04121 0.00035 0.01195 0.00000 0.01195 -1.02925 D48 0.02023 -0.00005 -0.00166 0.00000 -0.00166 0.01857 D49 -3.09704 -0.00005 -0.00418 0.00000 -0.00418 -3.10122 D50 2.10407 0.00044 -0.00164 0.00000 -0.00164 2.10243 D51 -1.01320 0.00045 -0.00416 0.00000 -0.00416 -1.01737 D52 -2.07771 0.00030 0.00099 0.00000 0.00099 -2.07672 D53 1.08820 0.00031 -0.00153 0.00000 -0.00153 1.08667 D54 1.02738 -0.00045 -0.00442 0.00000 -0.00442 1.02296 D55 3.12336 -0.00052 -0.00412 0.00000 -0.00412 3.11924 D56 -1.06491 -0.00052 -0.00451 0.00000 -0.00450 -1.06941 D57 -1.11731 0.00036 0.00175 0.00000 0.00174 -1.11556 D58 0.97868 0.00030 0.00205 0.00000 0.00205 0.98072 D59 3.07359 0.00029 0.00166 0.00000 0.00166 3.07525 D60 3.09268 0.00014 -0.00019 0.00000 -0.00019 3.09250 D61 -1.09452 0.00008 0.00011 0.00000 0.00011 -1.09440 D62 1.00040 0.00007 -0.00027 0.00000 -0.00027 1.00013 D63 2.21349 0.00023 0.01505 0.00000 0.01505 2.22854 D64 -0.94858 0.00088 0.03551 0.00000 0.03551 -0.91307 D65 -1.91517 -0.00027 0.00911 0.00000 0.00911 -1.90606 D66 1.20594 0.00038 0.02957 0.00000 0.02957 1.23551 D67 0.16669 -0.00003 0.01135 0.00000 0.01135 0.17804 D68 -2.99538 0.00062 0.03182 0.00000 0.03182 -2.96357 D69 -0.00225 -0.00034 -0.00381 0.00000 -0.00382 -0.00607 D70 -3.13274 -0.00039 -0.00658 0.00000 -0.00658 -3.13933 D71 3.11301 0.00005 -0.00023 0.00000 -0.00023 3.11278 D72 -0.01748 0.00000 -0.00300 0.00000 -0.00300 -0.02048 D73 3.02779 -0.00015 -0.01120 0.00000 -0.01120 3.01659 D74 -0.11920 -0.00001 -0.00706 0.00000 -0.00706 -0.12626 D75 -0.12549 -0.00009 -0.00827 0.00000 -0.00827 -0.13376 D76 3.01070 0.00005 -0.00413 0.00000 -0.00413 3.00657 D77 3.13406 0.00011 0.00290 0.00000 0.00290 3.13696 D78 -0.01699 0.00006 0.00200 0.00000 0.00200 -0.01499 D79 -0.00222 -0.00003 -0.00118 0.00000 -0.00117 -0.00339 D80 3.12991 -0.00007 -0.00207 0.00000 -0.00207 3.12784 D81 -3.13436 -0.00013 -0.00397 0.00000 -0.00397 -3.13833 D82 -0.00236 -0.00003 -0.00120 0.00000 -0.00120 -0.00356 D83 0.00198 0.00000 0.00005 0.00000 0.00005 0.00203 D84 3.13398 0.00010 0.00282 0.00000 0.00282 3.13680 D85 0.00120 0.00002 0.00129 0.00000 0.00129 0.00249 D86 3.13984 -0.00002 -0.00018 0.00000 -0.00018 3.13966 D87 -3.13105 0.00006 0.00217 0.00000 0.00217 -3.12888 D88 0.00759 0.00003 0.00070 0.00000 0.00070 0.00829 D89 3.14054 0.00001 -0.00033 0.00000 -0.00033 3.14021 D90 0.00010 0.00001 -0.00028 0.00000 -0.00028 -0.00017 D91 0.00187 0.00005 0.00114 0.00000 0.00114 0.00301 D92 -3.13856 0.00005 0.00119 0.00000 0.00119 -3.13737 D93 -3.14077 -0.00004 -0.00077 0.00000 -0.00077 -3.14155 D94 0.00367 -0.00005 -0.00146 0.00000 -0.00146 0.00220 D95 -0.00034 -0.00004 -0.00082 0.00000 -0.00082 -0.00117 D96 -3.13909 -0.00006 -0.00151 0.00000 -0.00151 -3.14060 D97 -0.00072 0.00003 0.00093 0.00000 0.00093 0.00022 D98 -3.13266 -0.00007 -0.00185 0.00000 -0.00185 -3.13451 D99 3.13801 0.00005 0.00163 0.00000 0.00163 3.13964 D100 0.00607 -0.00005 -0.00116 0.00000 -0.00116 0.00492 D101 -3.12734 -0.00002 0.00106 0.00000 0.00106 -3.12628 D102 0.01508 -0.00002 -0.00141 0.00000 -0.00141 0.01367 D103 -0.00880 -0.00004 0.00345 0.00000 0.00345 -0.00535 D104 3.13363 -0.00003 0.00097 0.00000 0.00097 3.13460 D105 0.01904 -0.00022 -0.00895 0.00000 -0.00895 0.01008 D106 3.12947 -0.00001 -0.00309 0.00000 -0.00309 3.12638 D107 -3.09906 -0.00022 -0.01140 0.00000 -0.01140 -3.11047 D108 0.01137 -0.00001 -0.00554 0.00000 -0.00554 0.00583 D109 -3.13960 -0.00002 -0.00150 0.00000 -0.00150 -3.14110 D110 0.00045 0.00005 0.00032 0.00000 0.00032 0.00077 D111 0.00116 -0.00002 0.00099 0.00000 0.00099 0.00215 D112 3.14121 0.00005 0.00281 0.00000 0.00281 -3.13917 D113 -3.13722 0.00006 -0.00043 0.00000 -0.00043 -3.13764 D114 -0.00077 0.00006 0.00074 0.00000 0.00074 -0.00003 D115 0.00593 -0.00001 -0.00226 0.00000 -0.00226 0.00367 D116 -3.14081 -0.00002 -0.00109 0.00000 -0.00109 3.14129 D117 -0.00357 -0.00004 0.00030 0.00000 0.00030 -0.00327 D118 3.12964 0.00005 0.00335 0.00000 0.00335 3.13299 D119 -3.13997 -0.00004 -0.00088 0.00000 -0.00088 -3.14084 D120 -0.00676 0.00006 0.00217 0.00000 0.00217 -0.00458 D121 3.10560 0.00025 0.00950 0.00000 0.00951 3.11510 D122 -0.00520 0.00005 0.00370 0.00000 0.00370 -0.00150 D123 -0.02779 0.00016 0.00652 0.00000 0.00652 -0.02127 D124 -3.13859 -0.00004 0.00071 0.00000 0.00071 -3.13788 Item Value Threshold Converged? Maximum Force 0.003783 0.000002 NO RMS Force 0.000570 0.000001 NO Maximum Displacement 0.458372 0.000006 NO RMS Displacement 0.086436 0.000004 NO Predicted change in Energy=-3.234099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.857965 8.196865 6.768372 2 9 0 -1.813791 10.913927 2.956197 3 9 0 2.425379 9.317808 -0.033989 4 8 0 1.192870 8.361258 4.502221 5 7 0 1.065167 11.326491 4.941594 6 7 0 2.354054 11.112870 5.313983 7 7 0 2.172948 13.030433 4.102618 8 7 0 -0.464234 7.302759 6.533178 9 7 0 3.529981 3.856593 12.044596 10 6 0 2.967199 12.164355 4.785946 11 6 0 0.983264 12.463852 4.220257 12 6 0 0.022109 10.361195 5.206813 13 6 0 0.057953 9.153485 4.235026 14 6 0 -1.248619 8.312903 4.418939 15 6 0 -1.243066 7.080018 3.516609 16 6 0 -1.404758 7.906512 5.854252 17 6 0 -2.127451 7.457790 8.129836 18 6 0 -0.850828 7.042347 7.830719 19 6 0 2.774726 4.405335 11.341053 20 6 0 0.076343 6.368674 8.741321 21 6 0 -0.221881 6.219462 10.105149 22 6 0 0.656003 5.576936 10.959973 23 6 0 1.866823 5.066033 10.465210 24 6 0 2.177292 5.211399 9.104709 25 6 0 1.289778 5.855103 8.258459 26 6 0 0.178544 9.631084 2.797372 27 6 0 1.263688 9.246436 2.008230 28 6 0 1.367221 9.706283 0.704201 29 6 0 0.425607 10.548722 0.133041 30 6 0 -0.657989 10.944046 0.910211 31 6 0 -0.758582 10.483346 2.212617 32 1 0 4.031503 12.312168 4.909673 33 1 0 0.045317 12.831625 3.825882 34 1 0 1.019460 7.910317 5.348336 35 1 0 -2.094927 8.952283 4.148457 36 1 0 -2.675642 7.354006 9.055062 37 1 0 -1.147712 6.618565 10.507548 38 1 0 0.415956 5.469014 12.012250 39 1 0 3.111848 4.816463 8.720746 40 1 0 1.527375 5.961328 7.205612 41 1 0 2.020964 8.591292 2.419278 42 1 0 0.541944 10.887019 -0.889954 43 1 0 -1.421689 11.607666 0.521063 44 1 0 -0.933488 10.885560 5.137257 45 1 0 0.143453 9.999945 6.231124 46 1 0 -0.376507 6.452277 3.737007 47 1 0 -2.147833 6.486879 3.667409 48 1 0 -1.197164 7.372280 2.464497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.796395 0.000000 3 F 8.685756 5.427650 0.000000 4 O 4.644537 4.236310 4.797006 0.000000 5 N 5.340660 3.521422 5.535469 3.000327 0.000000 6 N 6.146827 4.792668 5.641643 3.094944 1.358505 7 N 7.468581 4.657034 5.564065 4.787633 2.198744 8 N 2.566064 5.258957 7.452380 2.826872 4.589404 9 N 9.353200 12.687035 13.301776 9.090739 10.598458 10 C 7.321444 5.269670 5.623893 4.206221 2.084219 11 C 6.281330 3.438551 5.484150 4.117610 1.349305 12 C 3.926527 2.956571 5.859213 2.422164 1.445721 13 C 3.979390 2.870189 4.884281 1.409628 2.497134 14 C 2.850139 3.037164 5.859750 2.443387 3.835165 15 C 3.798580 3.916459 5.574221 2.923489 5.038954 16 C 1.741186 4.196496 7.164712 2.963521 4.316218 17 C 1.712736 6.229751 9.530790 5.000038 5.943445 18 C 2.547566 6.298999 8.818440 4.122514 5.511077 19 C 8.186105 11.563826 12.395403 8.057371 9.580087 20 C 3.980574 7.596025 9.550991 4.815288 6.324211 21 C 4.689684 8.699408 10.927482 6.162923 7.375672 22 C 6.064777 9.931958 11.747001 7.052889 8.333408 23 C 6.767004 10.204413 11.341197 6.846164 8.387271 24 C 6.302800 9.287183 10.021973 5.663356 7.480822 25 C 4.990789 7.958506 9.057848 4.516584 6.402197 26 C 5.200597 2.374934 3.628087 2.355382 2.873708 27 C 6.383461 3.626300 2.350591 2.647366 3.601481 28 C 7.543521 4.080285 1.347419 4.032920 4.546626 29 C 7.767928 3.621946 2.354175 4.946052 4.912856 30 C 6.834102 2.350074 3.611554 4.795728 4.400862 31 C 5.512740 1.360801 4.067349 3.681535 3.388845 32 H 8.237430 6.319700 5.998801 4.881961 3.125976 33 H 6.210338 2.808949 5.736742 4.664600 2.133152 34 H 4.139207 4.771930 5.738211 0.974336 3.440607 35 H 2.831402 2.312697 6.169249 3.359177 4.031393 36 H 2.443891 7.114209 10.606026 6.058738 6.833367 37 H 4.404252 8.713019 11.453248 6.676770 7.618481 38 H 6.757069 10.799581 12.804798 8.085123 9.204655 39 H 7.132850 9.729903 9.868067 5.834725 7.800728 40 H 4.941661 7.331382 8.030205 3.630411 5.841608 41 H 6.547834 4.515337 2.590347 2.253287 3.841476 42 H 8.800356 4.510332 2.596618 5.989885 5.871444 43 H 7.261221 2.562206 4.511260 5.764087 5.079824 44 H 3.686900 2.352182 6.362516 3.361066 2.056046 45 H 3.542350 3.923177 6.702548 2.603013 2.066923 46 H 4.288402 4.752029 5.502931 2.587026 5.223736 47 H 3.611691 4.496239 6.529071 3.920523 5.947164 48 H 4.686314 3.628397 4.811479 3.292818 5.185551 6 7 8 9 10 6 N 0.000000 7 N 2.275357 0.000000 8 N 4.893479 6.757855 0.000000 9 N 9.966821 12.209664 7.629256 0.000000 10 C 1.326797 1.359361 6.201828 11.046431 0.000000 11 C 2.213697 1.322951 5.837956 11.907601 2.084635 12 C 2.452441 3.601414 3.368947 10.068281 3.478804 13 C 3.205530 4.418310 2.996560 10.054921 4.222863 14 C 4.649750 5.836289 2.470962 10.042129 5.722019 15 C 5.695061 6.886218 3.123441 10.290725 6.722205 16 C 4.970040 6.490206 1.307686 8.892348 6.195525 17 C 6.432148 8.109640 2.310766 7.765340 7.699923 18 C 5.759721 7.674576 1.378724 6.862745 7.076930 19 C 9.027379 11.276054 6.480863 1.168974 10.159176 20 C 6.280288 8.384053 2.457770 5.399055 7.588937 21 C 7.316841 9.389085 3.740487 4.839532 8.591037 22 C 8.087469 10.241048 4.881589 3.520758 9.319568 23 C 7.958440 10.198429 5.088973 2.592933 9.157021 24 C 7.016282 9.282146 4.238422 3.508305 8.223094 25 C 6.119374 8.338846 2.854621 4.831914 7.394508 26 C 3.641684 4.151732 4.448653 11.405614 4.260104 27 C 3.949744 4.419485 5.219076 11.615298 4.374004 28 C 4.919595 4.821659 6.565678 12.942216 5.026200 29 C 5.556918 4.996962 7.231173 14.010956 5.542517 30 C 5.337988 4.749597 6.701811 13.847224 5.445408 31 C 4.438837 4.318984 5.373083 12.608467 4.830037 32 H 2.101337 2.149760 6.923988 11.074990 1.081619 33 H 3.240190 2.154744 6.177172 12.658647 3.147121 34 H 3.469679 5.394250 1.993571 8.220419 4.712411 35 H 5.081341 5.903233 3.326708 10.952382 6.029007 36 H 7.309075 8.958646 3.354526 7.725216 8.556078 37 H 7.709362 9.652045 4.090340 5.645513 8.968000 38 H 8.970848 11.082615 5.844449 3.506864 10.176242 39 H 7.198961 9.469844 4.873960 3.484848 8.336372 40 H 5.549779 7.747101 2.493614 5.644121 6.812153 41 H 3.853391 4.750021 4.976013 10.832417 4.388993 42 H 6.467115 5.672756 8.304349 15.021912 6.303118 43 H 6.121531 5.270029 7.456171 14.744151 6.145036 44 H 3.300126 3.914192 3.873662 10.818515 4.119963 45 H 2.639415 4.222943 2.781246 9.110752 3.840151 46 H 5.627073 7.064384 2.923968 9.540140 6.701380 47 H 6.661680 7.853448 3.422397 10.456254 7.723239 48 H 5.892599 6.786441 4.134753 11.246522 6.759810 11 12 13 14 15 11 C 0.000000 12 C 2.513618 0.000000 13 C 3.437288 1.550555 0.000000 14 C 4.717113 2.535941 1.564459 0.000000 15 C 5.868333 3.901741 2.551085 1.527821 0.000000 16 C 5.398328 2.912147 2.513237 1.499886 2.484716 17 C 7.072624 4.646981 4.777124 3.908237 4.712400 18 C 6.766981 4.319913 4.267527 3.662347 4.332068 19 C 10.902053 8.982097 8.967798 8.909099 9.193395 20 C 7.642887 5.332533 5.297377 4.921233 5.435482 21 C 8.664683 6.419282 6.568497 6.145703 6.722517 22 C 9.641602 7.509315 7.640307 7.341541 7.827477 23 C 9.721514 7.687161 7.667755 7.536944 7.874681 24 C 8.825058 6.808730 6.614035 6.581233 6.813035 25 C 7.750908 5.587879 5.346468 5.217868 5.513697 26 C 3.270589 2.522487 1.519701 2.530588 3.007693 27 C 3.914520 3.607651 2.533981 3.604815 3.640383 28 C 4.484892 4.744655 3.806112 4.752200 4.649785 29 C 4.547972 5.093245 4.348349 5.115745 5.124930 30 C 3.994988 4.388968 3.843576 4.425261 4.697482 31 C 3.314672 3.096709 2.554485 3.133499 3.676650 32 H 3.128908 4.468761 5.120696 6.641884 7.558909 33 H 1.081912 2.830288 3.700848 4.737598 5.902250 34 H 4.691328 2.649819 1.925986 2.483955 3.027151 35 H 4.670282 2.754450 2.163994 1.094626 2.151808 36 H 7.929278 5.579432 5.826097 4.944644 5.727286 37 H 8.845251 6.593448 6.871971 6.320769 7.006802 38 H 10.486408 8.390621 8.613287 8.277492 8.804749 39 H 9.125121 7.255224 6.946778 7.052964 7.153461 40 H 7.175738 5.061606 4.601461 4.582749 4.747163 41 H 4.395119 3.859836 2.732473 3.842696 3.760582 42 H 5.366137 6.141441 5.431833 6.165756 6.090757 43 H 4.494540 5.059101 4.691041 5.106747 5.431832 44 H 2.646853 1.092228 2.190219 2.689582 4.147829 45 H 3.289332 1.092904 2.169842 2.840420 4.221019 46 H 6.182357 4.195101 2.780881 2.165073 1.092501 47 H 6.770053 4.699866 3.506916 2.169734 1.092317 48 H 5.810427 4.235627 2.807628 2.169623 1.092915 16 17 18 19 20 16 C 0.000000 17 C 2.429386 0.000000 18 C 2.227114 1.375439 0.000000 19 C 7.735070 6.607627 5.693937 0.000000 20 C 3.590790 2.533140 1.463789 4.230198 0.000000 21 C 4.723924 3.011066 2.499149 3.714589 1.404005 22 C 5.978465 4.392597 3.769642 2.450889 2.425958 23 C 6.327123 5.208522 4.269893 1.424047 2.806151 24 C 5.537164 4.952521 3.760975 2.451102 2.425969 25 C 4.153193 3.776586 2.484895 3.716085 1.403330 26 C 3.850391 6.202902 5.752890 10.346163 6.781172 27 C 4.869075 7.223098 6.574995 10.621727 7.417939 28 C 6.119320 8.509318 7.924869 11.967612 8.797800 29 C 6.562300 8.945429 8.554426 12.995349 9.575870 30 C 5.850455 8.150846 7.946941 12.780483 9.099426 31 C 4.507674 6.785371 6.588782 11.521928 7.762190 32 H 7.060806 8.477450 7.755042 10.269379 8.102465 33 H 5.520303 7.219629 7.096304 11.615930 8.119867 34 H 2.476449 4.224283 3.227006 7.160902 3.844279 35 H 2.116532 4.252757 4.330669 9.804167 5.699460 36 H 3.487920 1.080429 2.219480 6.605068 2.939852 37 H 4.835084 2.705126 2.726380 4.580244 2.163403 38 H 6.868576 5.049484 4.643848 2.673146 3.409355 39 H 6.177776 5.897121 4.631361 2.673702 3.409410 40 H 3.769260 4.056026 2.686114 4.591173 2.151703 41 H 4.899341 7.148751 6.319027 9.883747 6.977808 42 H 7.626100 10.012087 9.631794 14.021237 10.648647 43 H 6.491667 8.695574 8.637077 13.658538 9.862240 44 H 3.100146 4.704326 4.693810 9.707278 5.866114 45 H 2.630865 3.901879 3.506377 8.020887 4.414943 46 H 2.766736 4.834647 4.163129 8.481849 5.025457 47 H 2.711052 4.566874 4.395898 9.351429 5.541256 48 H 3.437869 5.741847 5.387499 10.167198 6.482867 21 22 23 24 25 21 C 0.000000 22 C 1.383562 0.000000 23 C 2.413033 1.404243 0.000000 24 C 2.788029 2.426920 1.403027 0.000000 25 C 2.414153 2.788768 2.413579 1.384982 0.000000 26 C 8.074845 9.126453 9.082164 7.956828 6.731741 27 C 8.770952 9.693721 9.453044 8.214391 7.111060 28 C 10.151896 11.078727 10.819372 9.561837 8.479646 29 C 10.890578 11.916133 11.785190 10.585190 9.423337 30 C 10.346921 11.468660 11.498857 10.394800 9.148108 31 C 8.986702 10.128679 10.214955 9.160443 7.884707 32 H 9.066715 9.662479 9.383832 8.453245 7.773359 33 H 9.122571 10.193072 10.378004 9.512054 8.358724 34 H 5.198768 6.088287 5.915266 4.768131 3.572924 35 H 6.816069 8.084389 8.408316 7.537274 6.159616 36 H 2.900140 4.229246 5.278004 5.305110 4.313448 37 H 1.085528 2.131447 3.391102 3.873464 3.403327 38 H 2.146402 1.084691 2.158875 3.409173 3.873445 39 H 3.872819 3.409345 2.157666 1.084803 2.147655 40 H 3.396151 3.873277 3.397315 2.142744 1.084538 41 H 8.350362 9.159309 8.785683 7.492870 6.489791 42 H 11.969203 12.985791 12.828832 11.609493 10.467707 43 H 11.060154 12.233453 12.348819 11.293533 10.015554 44 H 6.852650 8.038159 8.372318 7.590371 6.323789 45 H 5.425273 6.495208 6.726141 5.943413 4.754351 46 H 6.374272 7.348710 7.226542 6.072388 4.855579 47 H 6.724976 7.865811 8.021618 7.063836 5.770099 48 H 7.788436 8.878660 8.872327 7.755564 6.485113 26 27 28 29 30 26 C 0.000000 27 C 1.395793 0.000000 28 C 2.408313 1.386603 0.000000 29 C 2.828739 2.432008 1.386566 0.000000 30 C 2.446433 2.789331 2.382429 1.390846 0.000000 31 C 1.395168 2.379348 2.719960 2.393996 1.385145 32 H 5.147360 5.047562 5.619166 6.239266 6.313382 33 H 3.364378 4.200222 4.610865 4.358135 3.543830 34 H 3.189921 3.605714 4.991435 5.874790 5.631545 35 H 2.730361 3.993419 4.941445 5.002527 4.064253 36 H 7.245008 8.292011 9.571563 9.971280 9.126769 37 H 8.383379 9.217319 10.581328 11.204993 10.538430 38 H 10.114008 10.726974 12.113270 12.919719 12.425160 39 H 8.177482 8.252165 9.550867 10.668804 10.619012 40 H 5.892286 6.154206 7.504577 8.501726 8.320779 41 H 2.149101 1.082424 2.147574 3.406403 3.871630 42 H 3.912264 3.407623 2.148616 1.083742 2.164182 43 H 3.413093 3.872767 3.380357 2.164353 1.084005 44 H 2.878434 4.159942 5.131855 5.196420 4.236418 45 H 3.453686 4.433457 5.668397 6.129224 5.463127 46 H 3.360924 3.672361 4.777767 5.514782 5.314696 47 H 4.006871 4.691109 5.612554 5.967656 5.448680 48 H 2.665628 3.126728 3.888737 4.261321 3.932432 31 32 33 34 35 31 C 0.000000 32 H 5.793411 0.000000 33 H 2.960285 4.163426 0.000000 34 H 4.428842 5.351741 5.242718 0.000000 35 H 2.806679 7.028615 4.442296 3.496400 0.000000 36 H 7.764466 9.314151 8.046878 5.263371 5.192927 37 H 9.159358 9.517226 9.201636 5.743059 6.839700 38 H 11.070495 10.504644 11.016444 7.122634 8.959740 39 H 9.457776 8.459057 9.879582 5.032213 8.069780 40 H 7.113666 7.202441 7.798721 2.739710 5.604738 41 H 3.368746 4.908080 4.884889 3.169561 4.478943 42 H 3.388255 6.916917 5.125157 6.928567 6.006820 43 H 2.136625 7.035163 3.817330 6.552264 4.545580 44 H 2.957344 5.170893 2.542623 3.565197 2.462565 45 H 4.146775 4.712700 3.716616 2.431717 3.231941 46 H 4.326576 7.425902 6.393897 2.582825 3.061420 47 H 4.474168 8.582622 6.714970 3.857905 2.512454 48 H 3.151908 7.597390 5.762080 3.676878 2.477521 36 37 38 39 40 36 H 0.000000 37 H 2.232747 0.000000 38 H 4.675054 2.455739 0.000000 39 H 6.328185 4.958234 4.304375 0.000000 40 H 4.798475 4.300097 4.957962 2.473237 0.000000 41 H 8.223296 8.907989 10.215174 7.426161 5.483551 42 H 11.033512 12.287298 13.994196 11.654253 9.527418 43 H 9.617441 11.166740 13.157028 11.571872 9.233705 44 H 5.554833 6.862446 8.855817 8.126505 5.880646 45 H 4.787788 5.602556 7.350171 6.471327 4.378960 46 H 5.863518 6.816351 8.371048 6.299378 3.987107 47 H 5.482454 6.914123 8.788938 7.482697 5.128571 48 H 6.754389 8.078441 9.868341 8.015013 5.647307 41 42 43 44 45 41 H 0.000000 42 H 4.290557 0.000000 43 H 4.955158 2.523124 0.000000 44 H 4.623836 6.205173 4.697768 0.000000 45 H 4.476552 7.187173 6.135083 1.772191 0.000000 46 H 3.472702 6.474509 6.165448 4.682406 4.367714 47 H 4.833761 6.882274 6.053862 4.794109 4.915715 48 H 3.441566 5.160448 4.665388 4.422251 4.784282 46 47 48 46 H 0.000000 47 H 1.773030 0.000000 48 H 1.771769 1.770509 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2413935 0.0693204 0.0646768 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.3826919572 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.056772 -0.012021 0.012687 Rot= 0.999999 0.000305 0.000361 -0.001632 Ang= 0.19 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39574272. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 1279 227. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2428 2164. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28900026 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 -0.000182235 0.000095179 0.000230640 2 9 0.000258876 0.000044393 -0.000066485 3 9 0.000423820 -0.000173677 -0.000242315 4 8 0.000256426 -0.000178331 -0.000261128 5 7 0.000377804 0.001148693 0.000049373 6 7 0.000303499 -0.001011865 0.000419136 7 7 0.000247922 0.000535232 -0.000212783 8 7 0.000193272 0.000217974 0.000086295 9 7 0.000101242 -0.000095753 0.000960457 10 6 -0.001031164 -0.000124771 -0.000112254 11 6 -0.000116405 -0.000251692 -0.000220918 12 6 -0.000175665 -0.000222093 0.000182997 13 6 -0.000348181 -0.000071058 -0.000351388 14 6 -0.000454579 0.000357532 -0.000102437 15 6 -0.000012229 -0.000028931 0.000166749 16 6 0.000468136 -0.000556937 -0.000083986 17 6 -0.000178768 -0.000179833 -0.000177023 18 6 -0.000078299 0.000158082 0.000044869 19 6 0.000196636 -0.000039898 -0.001759330 20 6 -0.000223253 0.000087441 -0.000066296 21 6 -0.000162040 0.000031830 0.000356800 22 6 -0.000289630 0.000136192 0.000049789 23 6 -0.000326884 0.000158730 0.000735421 24 6 0.000301638 -0.000074532 -0.000249184 25 6 0.000251524 -0.000183318 -0.000013144 26 6 0.000285924 0.000002847 0.000109146 27 6 -0.000072383 0.000035091 0.000080951 28 6 -0.000365962 0.000119088 0.000184016 29 6 -0.000057155 0.000006665 -0.000035209 30 6 -0.000005432 0.000063344 0.000029946 31 6 -0.000125189 0.000265347 0.000238521 32 1 -0.000142171 -0.000051680 0.000004965 33 1 0.000055875 0.000020332 -0.000167770 34 1 0.000110221 -0.000160523 -0.000053019 35 1 0.000089503 -0.000132832 0.000130753 36 1 0.000005847 0.000060418 0.000047644 37 1 0.000075284 -0.000021494 -0.000003817 38 1 -0.000066404 0.000060154 -0.000015902 39 1 0.000019674 0.000013242 -0.000061972 40 1 0.000060189 0.000009020 -0.000003642 41 1 0.000082052 -0.000034862 0.000041305 42 1 -0.000023240 0.000009595 0.000006078 43 1 0.000035853 -0.000021877 0.000002731 44 1 0.000172654 -0.000125856 0.000138900 45 1 0.000004393 0.000077714 -0.000029326 46 1 0.000033332 -0.000033738 0.000019886 47 1 0.000069124 0.000050510 0.000010449 48 1 -0.000043455 0.000010907 -0.000038491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001759330 RMS 0.000294593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001481987 RMS 0.000209373 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 8 9 10 11 12 14 15 17 18 13 19 20 21 DE= -3.29D-04 DEPred=-3.23D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 8.4090D-02 6.7259D-01 Trust test= 1.02D+00 RLast= 2.24D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00134 0.00371 0.00476 0.00608 0.00766 Eigenvalues --- 0.01009 0.01168 0.01259 0.01460 0.01547 Eigenvalues --- 0.01760 0.01806 0.01855 0.01920 0.02037 Eigenvalues --- 0.02051 0.02115 0.02131 0.02136 0.02167 Eigenvalues --- 0.02175 0.02185 0.02201 0.02208 0.02218 Eigenvalues --- 0.02220 0.02228 0.02235 0.02242 0.02254 Eigenvalues --- 0.02262 0.02290 0.02436 0.02475 0.02545 Eigenvalues --- 0.02741 0.03367 0.04394 0.04866 0.05018 Eigenvalues --- 0.05215 0.05559 0.05615 0.05906 0.06370 Eigenvalues --- 0.06496 0.07536 0.08425 0.09778 0.12587 Eigenvalues --- 0.15704 0.15890 0.15947 0.15988 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16006 Eigenvalues --- 0.16014 0.16052 0.16180 0.16277 0.17370 Eigenvalues --- 0.18560 0.19649 0.20502 0.22039 0.22156 Eigenvalues --- 0.22379 0.22871 0.22946 0.23521 0.23687 Eigenvalues --- 0.23788 0.24336 0.24577 0.24964 0.24996 Eigenvalues --- 0.25036 0.25122 0.25224 0.26168 0.26912 Eigenvalues --- 0.27087 0.29340 0.29530 0.29800 0.30141 Eigenvalues --- 0.31454 0.33495 0.33844 0.34407 0.34458 Eigenvalues --- 0.34547 0.34651 0.34700 0.35215 0.35277 Eigenvalues --- 0.35393 0.35436 0.35480 0.35524 0.35594 Eigenvalues --- 0.35641 0.35821 0.35936 0.36547 0.37160 Eigenvalues --- 0.38632 0.39943 0.41444 0.41550 0.42274 Eigenvalues --- 0.43212 0.44488 0.44749 0.45181 0.46414 Eigenvalues --- 0.46670 0.46866 0.47115 0.47311 0.47395 Eigenvalues --- 0.47901 0.48094 0.49465 0.49789 0.51532 Eigenvalues --- 0.52967 0.53600 0.54505 0.56771 0.61058 Eigenvalues --- 0.63097 0.64355 1.21543 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 RFO step: Lambda=-7.61446416D-05. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.43312 0.00000 0.56688 Iteration 1 RMS(Cart)= 0.02105643 RMS(Int)= 0.00007633 Iteration 2 RMS(Cart)= 0.00013852 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29036 0.00031 0.00120 0.00000 0.00120 3.29156 R2 3.23660 -0.00024 -0.00007 0.00000 -0.00007 3.23653 R3 2.57154 -0.00022 0.00012 0.00000 0.00012 2.57166 R4 2.54625 0.00052 -0.00056 0.00000 -0.00056 2.54569 R5 2.66381 0.00043 -0.00048 0.00000 -0.00048 2.66333 R6 1.84123 0.00001 -0.00060 0.00000 -0.00060 1.84063 R7 2.56720 -0.00025 -0.00004 0.00000 -0.00004 2.56717 R8 2.54982 0.00012 0.00040 0.00000 0.00040 2.55022 R9 2.73202 -0.00000 -0.00031 0.00000 -0.00031 2.73171 R10 2.50728 -0.00001 -0.00018 0.00000 -0.00018 2.50711 R11 2.56882 0.00011 0.00010 0.00000 0.00010 2.56893 R12 2.50002 -0.00013 -0.00032 0.00000 -0.00032 2.49970 R13 2.47117 -0.00007 -0.00027 0.00000 -0.00027 2.47090 R14 2.60541 0.00009 -0.00003 0.00000 -0.00003 2.60538 R15 2.20904 0.00069 0.00013 0.00000 0.00013 2.20917 R16 2.04396 -0.00015 -0.00016 0.00000 -0.00016 2.04380 R17 2.04452 0.00002 -0.00013 0.00000 -0.00013 2.04439 R18 2.93012 0.00004 0.00071 0.00000 0.00071 2.93083 R19 2.06401 -0.00022 -0.00044 0.00000 -0.00044 2.06357 R20 2.06529 -0.00005 -0.00018 0.00000 -0.00018 2.06511 R21 2.95640 0.00012 0.00075 0.00000 0.00075 2.95715 R22 2.87182 -0.00019 0.00030 0.00000 0.00030 2.87212 R23 2.88716 -0.00009 -0.00003 0.00000 -0.00003 2.88713 R24 2.83437 0.00010 0.00019 0.00000 0.00019 2.83456 R25 2.06854 -0.00018 -0.00022 0.00000 -0.00022 2.06832 R26 2.06453 0.00005 0.00002 0.00000 0.00002 2.06454 R27 2.06418 -0.00008 -0.00024 0.00000 -0.00024 2.06394 R28 2.06531 0.00004 0.00010 0.00000 0.00010 2.06541 R29 2.59920 -0.00000 -0.00002 0.00000 -0.00002 2.59918 R30 2.04172 0.00003 0.00004 0.00000 0.00004 2.04176 R31 2.76616 -0.00013 -0.00005 0.00000 -0.00005 2.76610 R32 2.69106 -0.00024 -0.00042 0.00000 -0.00042 2.69064 R33 2.65318 0.00023 0.00029 0.00000 0.00029 2.65347 R34 2.65191 0.00034 0.00054 0.00000 0.00054 2.65245 R35 2.61455 -0.00015 -0.00023 0.00000 -0.00023 2.61432 R36 2.05135 -0.00007 -0.00011 0.00000 -0.00011 2.05124 R37 2.65363 0.00038 0.00052 0.00000 0.00052 2.65415 R38 2.04977 -0.00001 0.00003 0.00000 0.00003 2.04980 R39 2.65134 0.00018 0.00025 0.00000 0.00025 2.65159 R40 2.61724 -0.00018 -0.00025 0.00000 -0.00025 2.61699 R41 2.04998 0.00003 0.00012 0.00000 0.00012 2.05010 R42 2.04948 0.00002 0.00000 0.00000 0.00000 2.04948 R43 2.63767 -0.00004 0.00006 0.00000 0.00006 2.63773 R44 2.63649 0.00000 0.00005 0.00000 0.00005 2.63653 R45 2.62030 0.00005 0.00021 0.00000 0.00021 2.62051 R46 2.04548 0.00010 0.00013 0.00000 0.00013 2.04561 R47 2.62023 0.00008 0.00033 0.00000 0.00033 2.62056 R48 2.62832 0.00003 -0.00020 0.00000 -0.00020 2.62812 R49 2.04798 -0.00000 0.00006 0.00000 0.00006 2.04804 R50 2.61754 0.00001 0.00001 0.00000 0.00001 2.61756 R51 2.04847 -0.00004 -0.00007 0.00000 -0.00007 2.04841 A1 1.56019 0.00000 -0.00010 0.00000 -0.00010 1.56008 A2 1.85607 0.00032 0.00052 0.00000 0.00052 1.85660 A3 1.91418 0.00061 0.00038 0.00000 0.00038 1.91456 A4 2.12849 -0.00063 -0.00261 0.00000 -0.00261 2.12588 A5 2.23584 0.00000 0.00214 0.00000 0.00214 2.23798 A6 1.77699 -0.00083 -0.00057 0.00000 -0.00057 1.77642 A7 1.78019 -0.00048 -0.00015 0.00000 -0.00015 1.78004 A8 1.95427 -0.00019 -0.00036 0.00000 -0.00036 1.95391 A9 2.02079 0.00081 0.00055 0.00000 0.00055 2.02134 A10 2.11473 -0.00044 -0.00037 0.00000 -0.00037 2.11436 A11 2.14762 -0.00037 -0.00018 0.00000 -0.00018 2.14744 A12 1.93259 -0.00012 -0.00022 0.00000 -0.00022 1.93237 A13 2.13415 0.00017 0.00003 0.00000 0.00003 2.13419 A14 2.21631 -0.00005 0.00020 0.00000 0.00020 2.21651 A15 1.96970 -0.00041 -0.00154 0.00000 -0.00154 1.96816 A16 1.87443 0.00008 0.00207 0.00000 0.00207 1.87650 A17 1.88865 0.00015 -0.00111 0.00000 -0.00111 1.88754 A18 1.93291 0.00003 -0.00008 0.00000 -0.00008 1.93282 A19 1.90432 0.00026 0.00124 0.00000 0.00124 1.90557 A20 1.89180 -0.00010 -0.00059 0.00000 -0.00059 1.89121 A21 1.91512 0.00050 0.00087 0.00000 0.00087 1.91599 A22 1.92639 -0.00015 -0.00060 0.00000 -0.00060 1.92580 A23 1.86717 -0.00032 -0.00049 0.00000 -0.00049 1.86668 A24 1.90235 -0.00028 0.00087 0.00000 0.00087 1.90322 A25 1.92831 -0.00043 -0.00134 0.00000 -0.00134 1.92697 A26 1.92446 0.00068 0.00065 0.00000 0.00065 1.92512 A27 1.94026 -0.00010 -0.00100 0.00000 -0.00100 1.93925 A28 1.92305 -0.00006 -0.00110 0.00000 -0.00110 1.92196 A29 1.87844 0.00016 0.00129 0.00000 0.00129 1.87973 A30 1.92507 0.00011 0.00084 0.00000 0.00084 1.92591 A31 1.90522 0.00003 0.00008 0.00000 0.00008 1.90529 A32 1.89045 -0.00013 -0.00007 0.00000 -0.00007 1.89039 A33 1.92560 0.00001 -0.00017 0.00000 -0.00017 1.92543 A34 1.93226 -0.00003 -0.00007 0.00000 -0.00007 1.93218 A35 1.93148 0.00001 0.00009 0.00000 0.00009 1.93157 A36 1.89351 0.00000 0.00019 0.00000 0.00019 1.89369 A37 1.89077 0.00001 0.00006 0.00000 0.00006 1.89083 A38 1.88904 -0.00000 -0.00008 0.00000 -0.00008 1.88896 A39 1.98744 0.00004 0.00004 0.00000 0.00004 1.98748 A40 2.14611 -0.00053 -0.00096 0.00000 -0.00096 2.14515 A41 2.14964 0.00050 0.00091 0.00000 0.00091 2.15055 A42 1.93194 -0.00004 -0.00023 0.00000 -0.00023 1.93171 A43 2.10106 0.00002 0.00043 0.00000 0.00043 2.10149 A44 2.24997 0.00003 -0.00018 0.00000 -0.00018 2.24978 A45 1.99092 0.00019 0.00065 0.00000 0.00065 1.99156 A46 2.08837 -0.00014 -0.00046 0.00000 -0.00046 2.08791 A47 2.20387 -0.00005 -0.00018 0.00000 -0.00018 2.20369 A48 2.11607 -0.00000 -0.00012 0.00000 -0.00012 2.11596 A49 2.09679 -0.00012 -0.00027 0.00000 -0.00027 2.09652 A50 2.07032 0.00013 0.00039 0.00000 0.00039 2.07071 A51 2.11150 -0.00012 -0.00022 0.00000 -0.00022 2.11128 A52 2.09691 0.00008 0.00005 0.00000 0.00005 2.09696 A53 2.07473 0.00004 0.00017 0.00000 0.00017 2.07490 A54 2.09253 -0.00005 -0.00027 0.00000 -0.00027 2.09226 A55 2.10037 -0.00007 -0.00011 0.00000 -0.00011 2.10026 A56 2.09028 0.00012 0.00038 0.00000 0.00038 2.09065 A57 2.09652 0.00025 -0.00024 0.00000 -0.00024 2.09627 A58 2.09831 -0.00045 -0.00033 0.00000 -0.00033 2.09798 A59 2.08836 0.00020 0.00057 0.00000 0.00057 2.08893 A60 2.09307 -0.00017 -0.00038 0.00000 -0.00038 2.09269 A61 2.08994 0.00014 0.00035 0.00000 0.00035 2.09028 A62 2.10018 0.00003 0.00004 0.00000 0.00004 2.10021 A63 2.11058 0.00003 -0.00009 0.00000 -0.00009 2.11049 A64 2.08015 0.00003 -0.00002 0.00000 -0.00002 2.08014 A65 2.09243 -0.00006 0.00011 0.00000 0.00011 2.09255 A66 2.10590 -0.00005 0.00021 0.00000 0.00021 2.10611 A67 2.13552 -0.00002 -0.00011 0.00000 -0.00011 2.13540 A68 2.04157 0.00007 -0.00009 0.00000 -0.00009 2.04148 A69 2.09250 -0.00001 0.00024 0.00000 0.00024 2.09274 A70 2.08978 0.00001 -0.00028 0.00000 -0.00028 2.08950 A71 2.10090 0.00000 0.00004 0.00000 0.00004 2.10094 A72 2.06946 -0.00005 0.00025 0.00000 0.00025 2.06971 A73 2.07465 0.00009 0.00025 0.00000 0.00025 2.07490 A74 2.13907 -0.00004 -0.00050 0.00000 -0.00050 2.13858 A75 2.06190 0.00001 0.00039 0.00000 0.00039 2.06228 A76 2.10087 0.00002 -0.00046 0.00000 -0.00046 2.10041 A77 2.12042 -0.00003 0.00007 0.00000 0.00007 2.12049 A78 2.07995 0.00002 -0.00014 0.00000 -0.00014 2.07981 A79 2.12033 -0.00002 0.00014 0.00000 0.00014 2.12048 A80 2.08288 0.00001 0.00000 0.00000 0.00000 2.08289 A81 2.07730 0.00001 0.00008 0.00000 0.00008 2.07738 A82 2.05428 0.00003 -0.00016 0.00000 -0.00016 2.05411 A83 2.15135 -0.00004 0.00011 0.00000 0.00011 2.15146 A84 3.15785 -0.00148 -0.00628 0.00000 -0.00628 3.15157 A85 3.14598 -0.00027 -0.00238 0.00000 -0.00238 3.14360 D1 0.00148 -0.00008 -0.00100 0.00000 -0.00100 0.00048 D2 -3.14013 0.00007 0.00355 0.00000 0.00355 -3.13658 D3 0.00260 0.00010 0.00104 0.00000 0.00105 0.00364 D4 -3.11848 -0.00004 0.00027 0.00000 0.00027 -3.11821 D5 1.25226 0.00016 -0.00875 0.00000 -0.00875 1.24351 D6 -0.84453 0.00028 -0.01000 0.00000 -0.01000 -0.85453 D7 -2.93858 -0.00026 -0.01016 0.00000 -0.01016 -2.94874 D8 0.00691 0.00011 0.00096 0.00000 0.00096 0.00787 D9 3.05256 -0.00004 0.00015 0.00000 0.00015 3.05271 D10 -0.00868 -0.00013 -0.00109 0.00000 -0.00109 -0.00976 D11 -3.13386 -0.00016 -0.00197 0.00000 -0.00197 -3.13583 D12 -3.04680 0.00008 0.00013 0.00000 0.00013 -3.04666 D13 0.11121 0.00004 -0.00075 0.00000 -0.00075 0.11045 D14 -1.34090 -0.00014 -0.01113 0.00000 -0.01113 -1.35203 D15 2.80707 0.00002 -0.01148 0.00000 -0.01148 2.79559 D16 0.76820 0.00002 -0.01130 0.00000 -0.01130 0.75690 D17 1.68581 -0.00030 -0.01228 0.00000 -0.01228 1.67353 D18 -0.44940 -0.00014 -0.01263 0.00000 -0.01263 -0.46203 D19 -2.48827 -0.00014 -0.01245 0.00000 -0.01245 -2.50073 D20 -0.00324 -0.00007 -0.00057 0.00000 -0.00057 -0.00381 D21 3.12840 -0.00004 -0.00029 0.00000 -0.00029 3.12811 D22 -0.00169 0.00000 -0.00004 0.00000 -0.00004 -0.00173 D23 -3.13312 -0.00003 -0.00033 0.00000 -0.00033 -3.13345 D24 0.00612 0.00007 0.00067 0.00000 0.00067 0.00679 D25 3.13035 0.00011 0.00160 0.00000 0.00160 3.13195 D26 -0.00515 0.00003 0.00066 0.00000 0.00066 -0.00449 D27 3.13646 -0.00012 -0.00391 0.00000 -0.00391 3.13255 D28 0.00728 0.00005 0.00018 0.00000 0.00018 0.00745 D29 3.14114 0.00007 0.00080 0.00000 0.00080 -3.14124 D30 1.21523 0.00006 -0.01373 0.00000 -0.01373 1.20150 D31 -2.95660 0.00001 -0.01338 0.00000 -0.01338 -2.96998 D32 -0.83940 0.00040 -0.01285 0.00000 -0.01285 -0.85225 D33 -2.96588 -0.00010 -0.01219 0.00000 -0.01219 -2.97807 D34 -0.85452 -0.00015 -0.01184 0.00000 -0.01184 -0.86636 D35 1.26268 0.00025 -0.01132 0.00000 -0.01132 1.25136 D36 -0.88492 -0.00004 -0.01218 0.00000 -0.01218 -0.89711 D37 1.22644 -0.00009 -0.01184 0.00000 -0.01184 1.21460 D38 -2.93955 0.00030 -0.01131 0.00000 -0.01131 -2.95086 D39 -1.00286 0.00029 0.00379 0.00000 0.00379 -0.99907 D40 1.13682 0.00031 0.00341 0.00000 0.00341 1.14023 D41 -3.08844 0.00021 0.00348 0.00000 0.00348 -3.08497 D42 -3.10731 -0.00006 0.00253 0.00000 0.00253 -3.10478 D43 -0.96762 -0.00004 0.00215 0.00000 0.00215 -0.96547 D44 1.09029 -0.00014 0.00222 0.00000 0.00222 1.09251 D45 1.05633 0.00022 0.00322 0.00000 0.00322 1.05955 D46 -3.08717 0.00025 0.00284 0.00000 0.00284 -3.08433 D47 -1.02925 0.00014 0.00291 0.00000 0.00291 -1.02635 D48 0.01857 0.00009 -0.00041 0.00000 -0.00041 0.01817 D49 -3.10122 0.00020 -0.00102 0.00000 -0.00102 -3.10224 D50 2.10243 0.00026 -0.00040 0.00000 -0.00040 2.10203 D51 -1.01737 0.00038 -0.00101 0.00000 -0.00101 -1.01838 D52 -2.07672 0.00008 0.00024 0.00000 0.00024 -2.07648 D53 1.08667 0.00019 -0.00037 0.00000 -0.00037 1.08630 D54 1.02296 -0.00007 -0.00108 0.00000 -0.00108 1.02188 D55 3.11924 -0.00008 -0.00100 0.00000 -0.00100 3.11824 D56 -1.06941 -0.00010 -0.00110 0.00000 -0.00110 -1.07051 D57 -1.11556 0.00000 0.00043 0.00000 0.00043 -1.11514 D58 0.98072 -0.00001 0.00050 0.00000 0.00050 0.98122 D59 3.07525 -0.00002 0.00041 0.00000 0.00041 3.07566 D60 3.09250 0.00008 -0.00005 0.00000 -0.00005 3.09245 D61 -1.09440 0.00007 0.00003 0.00000 0.00003 -1.09438 D62 1.00013 0.00005 -0.00007 0.00000 -0.00007 1.00006 D63 2.22854 0.00012 0.00366 0.00000 0.00366 2.23220 D64 -0.91307 0.00029 0.00864 0.00000 0.00864 -0.90444 D65 -1.90606 0.00003 0.00221 0.00000 0.00221 -1.90384 D66 1.23551 0.00019 0.00719 0.00000 0.00719 1.24270 D67 0.17804 0.00005 0.00276 0.00000 0.00276 0.18081 D68 -2.96357 0.00021 0.00774 0.00000 0.00774 -2.95583 D69 -0.00607 -0.00011 -0.00093 0.00000 -0.00093 -0.00699 D70 -3.13933 -0.00013 -0.00160 0.00000 -0.00160 -3.14093 D71 3.11278 0.00005 -0.00006 0.00000 -0.00006 3.11273 D72 -0.02048 0.00003 -0.00073 0.00000 -0.00073 -0.02121 D73 3.01659 -0.00005 -0.00272 0.00000 -0.00272 3.01387 D74 -0.12626 -0.00001 -0.00172 0.00000 -0.00172 -0.12798 D75 -0.13376 -0.00002 -0.00201 0.00000 -0.00201 -0.13577 D76 3.00657 0.00002 -0.00100 0.00000 -0.00100 3.00557 D77 3.13696 0.00003 0.00070 0.00000 0.00070 3.13766 D78 -0.01499 0.00002 0.00049 0.00000 0.00049 -0.01451 D79 -0.00339 -0.00001 -0.00029 0.00000 -0.00029 -0.00368 D80 3.12784 -0.00002 -0.00050 0.00000 -0.00050 3.12734 D81 -3.13833 -0.00003 -0.00097 0.00000 -0.00097 -3.13930 D82 -0.00356 -0.00001 -0.00029 0.00000 -0.00029 -0.00386 D83 0.00203 0.00000 0.00001 0.00000 0.00001 0.00204 D84 3.13680 0.00003 0.00069 0.00000 0.00069 3.13749 D85 0.00249 0.00000 0.00031 0.00000 0.00031 0.00280 D86 3.13966 -0.00001 -0.00004 0.00000 -0.00004 3.13961 D87 -3.12888 0.00002 0.00053 0.00000 0.00053 -3.12835 D88 0.00829 0.00001 0.00017 0.00000 0.00017 0.00846 D89 3.14021 0.00000 -0.00008 0.00000 -0.00008 3.14013 D90 -0.00017 0.00001 -0.00007 0.00000 -0.00007 -0.00024 D91 0.00301 0.00001 0.00028 0.00000 0.00028 0.00328 D92 -3.13737 0.00002 0.00029 0.00000 0.00029 -3.13708 D93 -3.14155 -0.00001 -0.00019 0.00000 -0.00019 3.14145 D94 0.00220 -0.00001 -0.00036 0.00000 -0.00036 0.00185 D95 -0.00117 -0.00001 -0.00020 0.00000 -0.00020 -0.00137 D96 -3.14060 -0.00001 -0.00037 0.00000 -0.00037 -3.14097 D97 0.00022 0.00000 0.00023 0.00000 0.00023 0.00044 D98 -3.13451 -0.00002 -0.00045 0.00000 -0.00045 -3.13496 D99 3.13964 0.00001 0.00040 0.00000 0.00040 3.14003 D100 0.00492 -0.00002 -0.00028 0.00000 -0.00028 0.00463 D101 -3.12628 0.00002 0.00026 0.00000 0.00026 -3.12602 D102 0.01367 0.00004 -0.00034 0.00000 -0.00034 0.01332 D103 -0.00535 -0.00009 0.00084 0.00000 0.00084 -0.00451 D104 3.13460 -0.00007 0.00024 0.00000 0.00024 3.13484 D105 0.01008 0.00004 -0.00218 0.00000 -0.00218 0.00791 D106 3.12638 -0.00004 -0.00075 0.00000 -0.00075 3.12563 D107 -3.11047 0.00015 -0.00277 0.00000 -0.00277 -3.11324 D108 0.00583 0.00007 -0.00135 0.00000 -0.00135 0.00448 D109 -3.14110 0.00003 -0.00037 0.00000 -0.00037 -3.14147 D110 0.00077 0.00005 0.00008 0.00000 0.00008 0.00085 D111 0.00215 0.00000 0.00024 0.00000 0.00024 0.00239 D112 -3.13917 0.00002 0.00068 0.00000 0.00068 -3.13849 D113 -3.13764 0.00004 -0.00010 0.00000 -0.00010 -3.13775 D114 -0.00003 0.00000 0.00018 0.00000 0.00018 0.00015 D115 0.00367 0.00003 -0.00055 0.00000 -0.00055 0.00312 D116 3.14129 -0.00002 -0.00026 0.00000 -0.00026 3.14102 D117 -0.00327 -0.00005 0.00007 0.00000 0.00007 -0.00320 D118 3.13299 -0.00006 0.00081 0.00000 0.00081 3.13380 D119 -3.14084 -0.00001 -0.00021 0.00000 -0.00021 -3.14106 D120 -0.00458 -0.00001 0.00053 0.00000 0.00053 -0.00405 D121 3.11510 -0.00008 0.00231 0.00000 0.00231 3.11742 D122 -0.00150 0.00000 0.00090 0.00000 0.00090 -0.00061 D123 -0.02127 -0.00007 0.00158 0.00000 0.00158 -0.01969 D124 -3.13788 0.00001 0.00017 0.00000 0.00017 -3.13771 Item Value Threshold Converged? Maximum Force 0.001482 0.000002 NO RMS Force 0.000209 0.000001 NO Maximum Displacement 0.110360 0.000006 NO RMS Displacement 0.021095 0.000004 NO Predicted change in Energy=-1.679956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.867621 8.180245 6.758350 2 9 0 -1.823552 10.912466 2.960291 3 9 0 2.415201 9.334521 -0.040288 4 8 0 1.184880 8.352999 4.490976 5 7 0 1.071263 11.307044 4.953537 6 7 0 2.351357 11.081789 5.348636 7 7 0 2.209967 12.995950 4.125981 8 7 0 -0.467943 7.299995 6.526288 9 7 0 3.543304 3.901010 12.054384 10 6 0 2.983476 12.124951 4.826735 11 6 0 1.013017 12.441686 4.225256 12 6 0 0.016528 10.351463 5.206594 13 6 0 0.050427 9.147391 4.229638 14 6 0 -1.256362 8.305819 4.410826 15 6 0 -1.248546 7.075465 3.505089 16 6 0 -1.411613 7.896338 5.845460 17 6 0 -2.133954 7.447372 8.121423 18 6 0 -0.854422 7.039849 7.823900 19 6 0 2.787896 4.439240 11.342814 20 6 0 0.076696 6.374803 8.736766 21 6 0 -0.220447 6.229290 10.101385 22 6 0 0.661600 5.595657 10.958361 23 6 0 1.875708 5.090648 10.464827 24 6 0 2.185354 5.232602 9.103642 25 6 0 1.293472 5.867113 8.255262 26 6 0 0.170340 9.632697 2.794344 27 6 0 1.254703 9.251911 2.002205 28 6 0 1.357825 9.718967 0.700588 29 6 0 0.416014 10.565344 0.135183 30 6 0 -0.667060 10.956472 0.915008 31 6 0 -0.767222 10.487992 2.214677 32 1 0 4.046851 12.262689 4.968072 33 1 0 0.085937 12.816030 3.812009 34 1 0 1.016636 7.904565 5.339102 35 1 0 -2.103497 8.944574 4.141935 36 1 0 -2.681909 7.341570 9.046587 37 1 0 -1.148496 6.624470 10.502379 38 1 0 0.422485 5.490521 12.011145 39 1 0 3.122534 4.842484 8.720978 40 1 0 1.530173 5.971294 7.202008 41 1 0 2.012096 8.594411 2.409435 42 1 0 0.532101 10.909471 -0.885930 43 1 0 -1.431025 11.622140 0.529995 44 1 0 -0.934050 10.883662 5.131658 45 1 0 0.126672 9.986159 6.230630 46 1 0 -0.380965 6.448644 3.724123 47 1 0 -2.152340 6.480597 3.653972 48 1 0 -1.202846 7.370640 2.453724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.793784 0.000000 3 F 8.686889 5.427745 0.000000 4 O 4.646891 4.236099 4.796814 0.000000 5 N 5.343130 3.536761 5.534916 2.992199 0.000000 6 N 6.135470 4.812767 5.665468 3.089102 1.358486 7 N 7.476783 4.687112 5.550314 4.768755 2.198613 8 N 2.566544 5.253946 7.454644 2.825444 4.571557 9 N 9.351994 12.675417 13.307018 9.087767 10.553784 10 C 7.316228 5.297288 5.638914 4.192291 2.083653 11 C 6.295698 3.461903 5.460353 4.100915 1.349518 12 C 3.929435 2.957448 5.858120 2.423018 1.445558 13 C 3.980549 2.870284 4.884612 1.409375 2.496044 14 C 2.850052 3.036505 5.860973 2.443013 3.836630 15 C 3.798112 3.917909 5.576385 2.919868 5.038430 16 C 1.741819 4.194153 7.166233 2.963940 4.311974 17 C 1.712699 6.224188 9.532558 5.001497 5.933464 18 C 2.547326 6.292143 8.820510 4.122074 5.491466 19 C 8.185188 11.551398 12.396680 8.052010 9.536059 20 C 3.980296 7.587423 9.553282 4.813321 6.295156 21 C 4.689311 8.688918 10.928981 6.161313 7.345232 22 C 6.064288 9.920360 11.748382 7.050094 8.297329 23 C 6.766295 10.192946 11.342793 6.841570 8.346558 24 C 6.302504 9.277551 10.024471 5.658137 7.440660 25 C 4.990593 7.950355 9.060758 4.512346 6.367386 26 C 5.201171 2.375069 3.628146 2.354884 2.877015 27 C 6.384587 3.626435 2.350607 2.647055 3.601053 28 C 7.544438 4.080669 1.347123 4.032719 4.548811 29 C 7.767710 3.621794 2.354243 4.945560 4.918944 30 C 6.833342 2.350021 3.611599 4.795342 4.410713 31 C 5.512018 1.360864 4.067331 3.681091 3.398857 32 H 8.226870 6.349482 6.026618 4.868694 3.125315 33 H 6.236581 2.827566 5.690919 4.646216 2.133306 34 H 4.144602 4.772094 5.739215 0.974021 3.424691 35 H 2.830851 2.312412 6.169415 3.359348 4.039686 36 H 2.444154 7.108521 10.607718 6.060416 6.823807 37 H 4.403813 8.702051 11.453913 6.676033 7.592330 38 H 6.756572 10.787035 12.805635 8.082572 9.168570 39 H 7.132637 9.720800 9.871093 5.828476 7.758340 40 H 4.941345 7.324945 8.034016 3.625112 5.808308 41 H 6.549522 4.515420 2.590636 2.252860 3.836143 42 H 8.800104 4.510270 2.596467 5.989390 5.877766 43 H 7.259674 2.562041 4.511306 5.763646 5.091999 44 H 3.700445 2.346674 6.353452 3.362231 2.057246 45 H 3.536327 3.918741 6.707190 2.610251 2.065903 46 H 4.288174 4.752916 5.506144 2.581956 5.217708 47 H 3.610761 4.497862 6.531069 3.917078 5.947695 48 H 4.685802 3.631311 4.813230 3.288869 5.188055 6 7 8 9 10 6 N 0.000000 7 N 2.275717 0.000000 8 N 4.861819 6.736214 0.000000 9 N 9.897039 12.138999 7.629093 0.000000 10 C 1.326703 1.359417 6.170978 10.962915 0.000000 11 C 2.214149 1.322782 5.824515 11.859205 2.084420 12 C 2.450506 3.601695 3.359726 10.046826 3.477403 13 C 3.207543 4.414269 2.992687 10.047455 4.221986 14 C 4.647703 5.838999 2.471531 10.043064 5.721449 15 C 5.692856 6.884691 3.128482 10.301915 6.719678 16 C 4.955187 6.486794 1.307542 8.891828 6.183509 17 C 6.404324 8.100613 2.311227 7.763770 7.676120 18 C 5.721995 7.651158 1.378709 6.862165 7.040647 19 C 8.957913 11.208656 6.479455 1.169044 10.078079 20 C 6.229705 8.345644 2.457402 5.398483 7.536704 21 C 7.262888 9.348800 3.740185 4.837450 8.534979 22 C 8.026328 10.190348 4.880974 3.518141 9.253087 23 C 7.892745 10.138368 5.087829 2.592838 9.082766 24 C 6.952742 9.222109 4.237553 3.510562 8.150669 25 C 6.063039 8.289224 2.853960 4.833284 7.332901 26 C 3.658020 4.152687 4.447056 11.400767 4.272667 27 C 3.968590 4.409171 5.219656 11.615341 4.384175 28 C 4.944567 4.816440 6.566858 12.943478 5.045453 29 C 5.585013 5.005256 7.231190 14.009306 5.570898 30 C 5.365036 4.769393 6.700443 13.841691 5.476621 31 C 4.460923 4.336657 5.370556 12.601143 4.854917 32 H 2.100965 2.149636 6.887651 10.972103 1.081533 33 H 3.240516 2.154635 6.172579 12.624093 3.146902 34 H 3.446205 5.368231 1.994716 8.216296 4.684297 35 H 5.086211 5.917759 3.326382 10.951290 6.038299 36 H 7.279962 8.950689 3.354889 7.722537 8.531382 37 H 7.660139 9.619432 4.090084 5.642601 8.918599 38 H 8.909088 11.031880 5.843862 3.502561 10.108911 39 H 7.134166 9.403498 4.873146 3.489272 8.259466 40 H 5.497862 7.698692 2.492893 5.646621 6.754369 41 H 3.865365 4.728555 4.977407 10.835020 4.387668 42 H 6.496861 5.682243 8.304780 15.021238 6.334128 43 H 6.149610 5.298612 7.454126 14.736735 6.180827 44 H 3.298520 3.918927 3.873618 10.804086 4.120775 45 H 2.632023 4.222381 2.767030 9.089474 3.834929 46 H 5.618778 7.052775 2.929930 9.554244 6.689968 47 H 6.657789 7.855084 3.429112 10.471942 7.720798 48 H 5.897924 6.788803 4.138943 11.257750 6.764610 11 12 13 14 15 11 C 0.000000 12 C 2.514965 0.000000 13 C 3.432052 1.550930 0.000000 14 C 4.721220 2.537353 1.564855 0.000000 15 C 5.867677 3.902268 2.550525 1.527806 0.000000 16 C 5.400378 2.911250 2.512683 1.499984 2.485510 17 C 7.072958 4.642688 4.775728 3.908406 4.715168 18 C 6.754066 4.309945 4.263708 3.662419 4.336904 19 C 10.855827 8.960360 8.958666 8.908363 9.201765 20 C 7.618234 5.317853 5.291704 4.921344 5.442209 21 C 8.639687 6.403706 6.562477 6.145532 6.729348 22 C 9.608658 7.491103 7.633089 7.341238 7.835161 23 C 9.680612 7.666925 7.659399 7.536453 7.882793 24 C 8.783162 6.789221 6.606013 6.581231 6.821409 25 C 7.716516 5.570849 5.339572 5.218106 5.521423 26 C 3.263132 2.521752 1.519859 2.531620 3.009624 27 C 3.895514 3.606966 2.534297 3.605828 3.641680 28 C 4.467144 4.743756 3.806597 4.753612 4.652579 29 C 4.539358 5.091616 4.348426 5.116974 5.128966 30 C 3.998282 4.387601 3.843740 4.426509 4.702006 31 C 3.320933 3.095880 2.554570 3.134358 3.679969 32 H 3.128573 4.466898 5.120720 6.640137 7.555717 33 H 1.081843 2.832627 3.692505 4.743665 5.901622 34 H 4.671845 2.646712 1.925899 2.487815 3.030192 35 H 4.685018 2.758142 2.165229 1.094508 2.151763 36 H 7.931513 5.575533 5.824916 4.944921 5.730056 37 H 8.826914 6.579748 6.866573 6.320252 7.012522 38 H 10.454066 8.372304 8.605985 8.277034 8.812343 39 H 9.077965 7.235123 6.938457 7.053143 7.162265 40 H 7.141042 5.045659 4.594804 4.583174 4.754754 41 H 4.369998 3.859225 2.732593 3.843393 3.760245 42 H 5.357535 6.139711 5.431940 6.167109 6.095191 43 H 4.505546 5.057728 4.691103 5.107773 5.436611 44 H 2.653314 1.091994 2.190314 2.696064 4.152951 45 H 3.291921 1.092807 2.171017 2.836902 4.218049 46 H 6.173400 4.193771 2.779366 2.164943 1.092510 47 H 6.773510 4.700876 3.506475 2.169571 1.092190 48 H 5.810670 4.236800 2.807384 2.169716 1.092971 16 17 18 19 20 16 C 0.000000 17 C 2.429683 0.000000 18 C 2.226716 1.375426 0.000000 19 C 7.733584 6.606877 5.693190 0.000000 20 C 3.590235 2.532988 1.463759 4.229480 0.000000 21 C 4.723434 3.010894 2.499174 3.714237 1.404156 22 C 5.977717 4.392287 3.769464 2.450763 2.425833 23 C 6.325894 5.207982 4.269366 1.423827 2.805653 24 C 5.536192 4.952412 3.760867 2.450790 2.426037 25 C 4.152395 3.776556 2.484921 3.715522 1.403615 26 C 3.850562 6.201870 5.750603 10.339243 6.777538 27 C 4.870054 7.223863 6.575239 10.618826 7.417531 28 C 6.120577 8.510080 7.925483 11.965684 8.798004 29 C 6.562856 8.944503 8.553333 12.990996 9.574080 30 C 5.850482 8.148496 7.944044 12.773026 9.095316 31 C 4.507160 6.782549 6.584882 11.512999 7.756814 32 H 7.044833 8.445902 7.710790 10.169988 8.039427 33 H 5.530005 7.233358 7.095337 11.583792 8.108189 34 H 2.480497 4.228068 3.228438 7.154747 3.842887 35 H 2.116483 4.251926 4.329554 9.801859 5.698196 36 H 3.488357 1.080452 2.219394 6.604162 2.939479 37 H 4.834643 2.705040 2.726402 4.580038 2.163520 38 H 6.867863 5.049216 4.643698 2.673393 3.409264 39 H 6.176821 5.897081 4.631343 2.673689 3.409600 40 H 3.768305 4.055855 2.686048 4.590788 2.151951 41 H 4.900546 7.150681 6.320603 9.882944 6.979079 42 H 7.626835 10.011314 9.631073 14.017656 10.647389 43 H 6.491236 8.692099 8.633129 13.649557 9.856919 44 H 3.108325 4.710261 4.693549 9.693396 5.860736 45 H 2.623362 3.889855 3.490243 7.999054 4.396034 46 H 2.767331 4.838045 4.169155 8.492575 5.034033 47 H 2.712124 4.570899 4.402915 9.364367 5.551089 48 H 3.438577 5.744185 5.391624 10.175217 6.488877 21 22 23 24 25 21 C 0.000000 22 C 1.383440 0.000000 23 C 2.412977 1.404516 0.000000 24 C 2.788684 2.427676 1.403159 0.000000 25 C 2.414807 2.789210 2.413312 1.384849 0.000000 26 C 8.070239 9.120866 9.076057 7.951627 6.727754 27 C 8.769779 9.691888 9.450806 8.212879 7.110491 28 C 10.151048 11.077378 10.818036 9.561569 8.480213 29 C 10.887224 11.912149 11.781535 10.583099 9.422261 30 C 10.340950 11.461789 11.492285 10.390029 9.144648 31 C 8.979736 10.120695 10.206927 9.153943 7.879571 32 H 8.997924 9.580856 9.293350 8.366017 7.700007 33 H 9.112369 10.175241 10.351077 9.482475 8.335952 34 H 5.197717 6.085489 5.910092 4.762043 3.568170 35 H 6.814227 8.082368 8.406294 7.536015 6.158703 36 H 2.899752 4.228729 5.277303 5.304833 4.313221 37 H 1.085467 2.131391 3.391140 3.874057 3.403870 38 H 2.146235 1.084705 2.159364 3.409956 3.873900 39 H 3.873535 3.410182 2.158048 1.084864 2.147609 40 H 3.396707 3.873720 3.397193 2.142695 1.084539 41 H 8.351296 9.159721 8.785460 7.492943 6.490629 42 H 11.966266 12.982319 12.825899 11.608258 10.467400 43 H 11.052594 12.224909 12.340817 11.287685 10.011142 44 H 6.846210 8.028671 8.360409 7.579038 6.315419 45 H 5.405304 6.474110 6.704743 5.923570 4.735726 46 H 6.383052 7.358581 7.236975 6.083089 4.865504 47 H 6.735318 7.877530 8.033983 7.076157 5.781164 48 H 7.794518 8.885694 8.879957 7.763538 6.492306 26 27 28 29 30 26 C 0.000000 27 C 1.395825 0.000000 28 C 2.408605 1.386716 0.000000 29 C 2.828661 2.431929 1.386739 0.000000 30 C 2.446533 2.789390 2.382761 1.390740 0.000000 31 C 1.395193 2.379332 2.720237 2.393811 1.385153 32 H 5.164232 5.065298 5.649143 6.278597 6.352519 33 H 3.343108 4.164655 4.570606 4.323608 3.523858 34 H 3.190369 3.606508 4.992422 5.875480 5.632192 35 H 2.731273 3.993797 4.941994 5.002889 4.064990 36 H 7.243972 8.292746 9.572208 9.970104 9.124128 37 H 8.378697 9.215843 10.579823 11.200756 10.531653 38 H 10.107949 10.724716 12.111289 12.914811 12.417246 39 H 8.172306 8.250682 9.550965 10.667345 10.614850 40 H 5.889187 6.154371 7.506212 8.502157 8.319027 41 H 2.149013 1.082491 2.147756 3.406505 3.871759 42 H 3.912217 3.407489 2.148525 1.083776 2.164157 43 H 3.413141 3.872793 3.380659 2.164313 1.083970 44 H 2.871869 4.152919 5.122850 5.185438 4.225722 45 H 3.454693 4.437471 5.671727 6.129735 5.461442 46 H 3.362532 3.674061 4.781231 5.519320 5.319163 47 H 4.008683 4.692170 5.615227 5.971891 5.453572 48 H 2.668064 3.127715 3.891678 4.266436 3.938643 31 32 33 34 35 31 C 0.000000 32 H 5.822889 0.000000 33 H 2.949426 4.163113 0.000000 34 H 4.429252 5.321007 5.226922 0.000000 35 H 2.807506 7.036987 4.459893 3.500009 0.000000 36 H 7.761507 9.280513 8.064211 5.267034 5.192282 37 H 9.151948 9.455670 9.198929 5.743333 6.837408 38 H 11.061686 10.421284 11.000099 7.120167 8.957429 39 H 9.451661 8.366487 9.843593 5.024761 8.068840 40 H 7.109997 7.134829 7.773566 2.733436 5.604284 41 H 3.368707 4.913565 4.847614 3.170138 4.479093 42 H 3.388164 6.960892 5.089662 6.929305 6.007215 43 H 2.136605 7.079122 3.807645 6.552780 4.546173 44 H 2.948417 5.170866 2.552625 3.566964 2.471279 45 H 4.144726 4.705789 3.722842 2.433083 3.228188 46 H 4.329429 7.413237 6.385087 2.584792 3.061266 47 H 4.477648 8.578428 6.721055 3.861316 2.512305 48 H 3.156706 7.603513 5.758313 3.679209 2.477599 36 37 38 39 40 36 H 0.000000 37 H 2.232693 0.000000 38 H 4.674639 2.455646 0.000000 39 H 6.327955 4.958887 4.305278 0.000000 40 H 4.798100 4.300506 4.958419 2.473276 0.000000 41 H 8.225271 8.908746 10.215372 7.426008 5.484683 42 H 11.032438 12.283290 13.989696 11.653813 9.528719 43 H 9.613549 11.158179 13.147207 11.566799 9.231279 44 H 5.561303 6.857940 8.846101 8.113872 5.872828 45 H 4.776149 5.583444 7.328890 6.452474 4.362629 46 H 5.866880 6.823838 8.380827 6.310531 3.996998 47 H 5.486530 6.923083 8.800700 7.495483 5.138955 48 H 6.756798 8.083351 9.875264 8.023649 5.654535 41 42 43 44 45 41 H 0.000000 42 H 4.290608 0.000000 43 H 4.955252 2.523214 0.000000 44 H 4.618544 6.193678 4.686965 0.000000 45 H 4.482557 7.187649 6.131891 1.771547 0.000000 46 H 3.472674 6.479604 6.170101 4.685771 4.365121 47 H 4.833178 6.887080 6.059290 4.801539 4.911418 48 H 3.440265 5.165913 4.672050 4.425484 4.782632 46 47 48 46 H 0.000000 47 H 1.773052 0.000000 48 H 1.771858 1.770399 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2411370 0.0695988 0.0647537 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1504695654 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.013964 -0.002949 0.003060 Rot= 1.000000 0.000074 0.000090 -0.000402 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= 39683307. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2016. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2344 100. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2016. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2384 72. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28901581 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 -0.000057451 -0.000023263 0.000087984 2 9 0.000365505 0.000103289 -0.000119301 3 9 0.000533664 -0.000223693 -0.000341132 4 8 0.000454035 0.000030668 -0.000393354 5 7 0.000298420 0.000931905 0.000044021 6 7 0.000232668 -0.000601391 0.000326728 7 7 0.000376836 0.000468240 -0.000210959 8 7 0.000022195 0.000165630 0.000110181 9 7 0.000133189 -0.000140968 0.000671249 10 6 -0.000705717 -0.000042235 -0.000139933 11 6 -0.000251220 -0.000509181 -0.000014402 12 6 -0.000168373 -0.000438846 0.000013036 13 6 -0.000547482 0.000057902 -0.000356427 14 6 -0.000162231 0.000316156 -0.000039216 15 6 -0.000010564 -0.000020960 0.000173235 16 6 0.000225917 -0.000275400 -0.000102185 17 6 -0.000096269 -0.000114795 -0.000221160 18 6 0.000015103 -0.000002829 0.000176892 19 6 0.000110866 0.000055477 -0.001123043 20 6 -0.000094645 0.000046751 -0.000075675 21 6 -0.000088695 0.000025332 0.000126054 22 6 -0.000070268 0.000035848 -0.000008527 23 6 -0.000282380 0.000090287 0.000487930 24 6 0.000192706 -0.000067712 -0.000103671 25 6 0.000019744 -0.000029951 0.000037055 26 6 0.000133053 -0.000114529 0.000087035 27 6 0.000056556 0.000048160 0.000077650 28 6 -0.000650709 0.000262348 0.000430445 29 6 0.000139759 -0.000052649 -0.000141920 30 6 -0.000016542 0.000003306 0.000078144 31 6 -0.000275246 0.000188732 0.000278424 32 1 -0.000072722 -0.000009721 -0.000006650 33 1 -0.000019911 0.000061614 -0.000125385 34 1 -0.000045503 -0.000241248 0.000139790 35 1 0.000077415 -0.000052558 0.000115400 36 1 0.000010233 0.000067107 0.000021265 37 1 0.000039645 -0.000011381 0.000000910 38 1 -0.000015869 0.000027632 -0.000024019 39 1 -0.000022838 0.000010037 -0.000013546 40 1 0.000043152 -0.000004593 0.000002810 41 1 0.000064827 -0.000024040 0.000022449 42 1 -0.000044062 0.000020512 0.000019983 43 1 0.000024756 -0.000010842 -0.000012000 44 1 0.000069799 -0.000037352 0.000073554 45 1 0.000089718 0.000052837 -0.000032563 46 1 0.000003357 -0.000032264 0.000001638 47 1 -0.000004167 -0.000006124 0.000008268 48 1 -0.000030253 0.000018757 -0.000007064 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123043 RMS 0.000237677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000921917 RMS 0.000157878 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 8 9 10 11 12 14 15 18 13 19 20 21 22 DE= -1.56D-05 DEPred=-1.68D-05 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-02 DXNew= 1.4142D-01 1.6357D-01 Trust test= 9.26D-01 RLast= 5.45D-02 DXMaxT set to 1.41D-01 ITU= 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00130 0.00372 0.00464 0.00636 0.00785 Eigenvalues --- 0.01016 0.01158 0.01259 0.01468 0.01539 Eigenvalues --- 0.01762 0.01802 0.01848 0.01910 0.02035 Eigenvalues --- 0.02051 0.02111 0.02130 0.02136 0.02157 Eigenvalues --- 0.02175 0.02183 0.02199 0.02208 0.02218 Eigenvalues --- 0.02219 0.02229 0.02236 0.02242 0.02254 Eigenvalues --- 0.02261 0.02297 0.02435 0.02492 0.02589 Eigenvalues --- 0.02747 0.03351 0.04383 0.04873 0.05000 Eigenvalues --- 0.05252 0.05556 0.05616 0.05912 0.06390 Eigenvalues --- 0.06536 0.07490 0.08507 0.09757 0.12554 Eigenvalues --- 0.15377 0.15789 0.15899 0.15978 0.15997 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16005 Eigenvalues --- 0.16010 0.16050 0.16054 0.16233 0.16832 Eigenvalues --- 0.18626 0.19452 0.20348 0.21136 0.22050 Eigenvalues --- 0.22372 0.22838 0.22912 0.23476 0.23666 Eigenvalues --- 0.23802 0.24399 0.24671 0.24793 0.24987 Eigenvalues --- 0.25015 0.25119 0.25277 0.25485 0.26222 Eigenvalues --- 0.27004 0.27797 0.29543 0.29741 0.30184 Eigenvalues --- 0.31326 0.32746 0.33549 0.34387 0.34445 Eigenvalues --- 0.34536 0.34552 0.34681 0.35038 0.35222 Eigenvalues --- 0.35391 0.35436 0.35473 0.35513 0.35538 Eigenvalues --- 0.35609 0.35770 0.35937 0.36195 0.36552 Eigenvalues --- 0.38663 0.39641 0.41362 0.41443 0.42274 Eigenvalues --- 0.42926 0.43392 0.44562 0.45180 0.46354 Eigenvalues --- 0.46671 0.46740 0.46903 0.47196 0.47406 Eigenvalues --- 0.47905 0.48119 0.48986 0.50083 0.51414 Eigenvalues --- 0.52963 0.53569 0.54654 0.56441 0.60364 Eigenvalues --- 0.63133 0.66894 1.20488 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 RFO step: Lambda=-3.75554806D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.70671 -2.00000 0.87733 2.82938 Iteration 1 RMS(Cart)= 0.00942078 RMS(Int)= 0.00002264 Iteration 2 RMS(Cart)= 0.00003801 RMS(Int)= 0.00001145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29156 0.00008 -0.00038 0.00109 0.00070 3.29226 R2 3.23653 -0.00019 0.00002 -0.00041 -0.00039 3.23614 R3 2.57166 -0.00032 -0.00004 -0.00031 -0.00035 2.57131 R4 2.54569 0.00067 0.00018 0.00051 0.00069 2.54638 R5 2.66333 0.00040 0.00015 0.00030 0.00045 2.66379 R6 1.84063 0.00024 0.00019 -0.00022 -0.00003 1.84060 R7 2.56717 -0.00010 0.00001 0.00012 0.00013 2.56730 R8 2.55022 -0.00008 -0.00013 0.00027 0.00014 2.55036 R9 2.73171 0.00012 0.00010 0.00089 0.00099 2.73270 R10 2.50711 0.00008 0.00006 -0.00024 -0.00018 2.50693 R11 2.56893 0.00004 -0.00003 0.00015 0.00012 2.56905 R12 2.49970 0.00011 0.00010 0.00030 0.00040 2.50010 R13 2.47090 0.00005 0.00010 -0.00005 0.00004 2.47093 R14 2.60538 0.00015 0.00001 0.00016 0.00017 2.60555 R15 2.20917 0.00056 -0.00004 0.00045 0.00041 2.20958 R16 2.04380 -0.00007 0.00005 -0.00017 -0.00011 2.04369 R17 2.04439 0.00009 0.00004 -0.00036 -0.00031 2.04407 R18 2.93083 -0.00014 -0.00023 0.00081 0.00058 2.93141 R19 2.06357 -0.00008 0.00014 -0.00048 -0.00034 2.06323 R20 2.06511 -0.00004 0.00006 -0.00043 -0.00037 2.06474 R21 2.95715 0.00005 -0.00024 0.00178 0.00154 2.95869 R22 2.87212 -0.00027 -0.00010 -0.00023 -0.00033 2.87179 R23 2.88713 -0.00007 0.00001 -0.00012 -0.00011 2.88702 R24 2.83456 0.00008 -0.00006 0.00049 0.00043 2.83499 R25 2.06832 -0.00012 0.00007 -0.00053 -0.00045 2.06787 R26 2.06454 0.00002 -0.00001 0.00006 0.00006 2.06460 R27 2.06394 0.00001 0.00008 -0.00021 -0.00013 2.06381 R28 2.06541 0.00001 -0.00003 0.00006 0.00002 2.06544 R29 2.59918 -0.00003 -0.00000 -0.00007 -0.00006 2.59912 R30 2.04176 0.00001 -0.00001 0.00002 0.00001 2.04177 R31 2.76610 -0.00007 0.00002 -0.00012 -0.00010 2.76600 R32 2.69064 -0.00009 0.00013 -0.00047 -0.00033 2.69031 R33 2.65347 0.00010 -0.00009 0.00041 0.00032 2.65379 R34 2.65245 0.00009 -0.00017 0.00061 0.00043 2.65288 R35 2.61432 -0.00002 0.00007 -0.00016 -0.00009 2.61423 R36 2.05124 -0.00004 0.00004 -0.00017 -0.00014 2.05110 R37 2.65415 0.00011 -0.00017 0.00054 0.00037 2.65452 R38 2.04980 -0.00002 -0.00001 -0.00005 -0.00006 2.04973 R39 2.65159 0.00007 -0.00008 0.00038 0.00030 2.65189 R40 2.61699 -0.00003 0.00008 -0.00021 -0.00013 2.61686 R41 2.05010 -0.00002 -0.00004 0.00003 -0.00001 2.05009 R42 2.04948 0.00001 -0.00000 -0.00003 -0.00003 2.04945 R43 2.63773 -0.00004 -0.00002 0.00003 0.00001 2.63774 R44 2.63653 0.00001 -0.00002 0.00025 0.00023 2.63677 R45 2.62051 -0.00005 -0.00007 0.00005 -0.00002 2.62050 R46 2.04561 0.00007 -0.00004 0.00024 0.00020 2.04581 R47 2.62056 -0.00004 -0.00011 0.00018 0.00007 2.62063 R48 2.62812 0.00009 0.00007 -0.00012 -0.00006 2.62806 R49 2.04804 -0.00002 -0.00002 0.00003 0.00001 2.04805 R50 2.61756 0.00002 -0.00000 0.00008 0.00007 2.61763 R51 2.04841 -0.00002 0.00002 -0.00011 -0.00009 2.04832 A1 1.56008 0.00004 0.00005 0.00006 0.00009 1.56018 A2 1.85660 0.00011 -0.00017 0.00054 0.00037 1.85697 A3 1.91456 0.00040 -0.00013 0.00037 0.00025 1.91481 A4 2.12588 -0.00007 0.00084 -0.00143 -0.00059 2.12529 A5 2.23798 -0.00033 -0.00070 0.00092 0.00023 2.23821 A6 1.77642 -0.00055 0.00018 -0.00078 -0.00060 1.77582 A7 1.78004 -0.00038 0.00005 -0.00075 -0.00070 1.77934 A8 1.95391 -0.00006 0.00014 -0.00030 -0.00019 1.95372 A9 2.02134 0.00054 -0.00018 0.00111 0.00093 2.02227 A10 2.11436 -0.00027 0.00012 -0.00052 -0.00040 2.11396 A11 2.14744 -0.00027 0.00006 -0.00059 -0.00053 2.14691 A12 1.93237 -0.00001 0.00007 0.00004 0.00011 1.93248 A13 2.13419 0.00010 -0.00001 0.00052 0.00051 2.13470 A14 2.21651 -0.00008 -0.00007 -0.00059 -0.00065 2.21586 A15 1.96816 -0.00017 0.00050 -0.00051 -0.00001 1.96815 A16 1.87650 -0.00008 -0.00066 0.00006 -0.00061 1.87589 A17 1.88754 0.00013 0.00037 -0.00007 0.00028 1.88783 A18 1.93282 -0.00001 0.00004 -0.00062 -0.00059 1.93223 A19 1.90557 0.00017 -0.00042 0.00166 0.00126 1.90682 A20 1.89121 -0.00003 0.00020 -0.00055 -0.00036 1.89085 A21 1.91599 0.00037 -0.00029 0.00127 0.00099 1.91698 A22 1.92580 -0.00002 0.00018 -0.00063 -0.00044 1.92535 A23 1.86668 -0.00031 0.00016 -0.00205 -0.00189 1.86479 A24 1.90322 -0.00025 -0.00028 0.00193 0.00165 1.90487 A25 1.92697 -0.00030 0.00043 -0.00229 -0.00186 1.92511 A26 1.92512 0.00052 -0.00020 0.00169 0.00148 1.92660 A27 1.93925 -0.00005 0.00033 -0.00049 -0.00016 1.93909 A28 1.92196 0.00020 0.00036 0.00135 0.00170 1.92366 A29 1.87973 -0.00001 -0.00041 0.00104 0.00063 1.88036 A30 1.92591 -0.00011 -0.00029 -0.00041 -0.00068 1.92522 A31 1.90529 0.00008 -0.00002 -0.00060 -0.00063 1.90466 A32 1.89039 -0.00012 0.00003 -0.00089 -0.00087 1.88952 A33 1.92543 0.00004 0.00005 0.00046 0.00051 1.92594 A34 1.93218 -0.00001 0.00002 -0.00045 -0.00042 1.93176 A35 1.93157 -0.00002 -0.00003 0.00008 0.00005 1.93162 A36 1.89369 -0.00002 -0.00006 -0.00008 -0.00014 1.89355 A37 1.89083 0.00001 -0.00002 0.00024 0.00023 1.89106 A38 1.88896 0.00000 0.00003 -0.00026 -0.00024 1.88872 A39 1.98748 -0.00003 -0.00006 -0.00014 -0.00016 1.98732 A40 2.14515 -0.00051 0.00023 -0.00171 -0.00140 2.14375 A41 2.15055 0.00054 -0.00038 0.00186 0.00156 2.15211 A42 1.93171 0.00005 0.00006 -0.00013 -0.00006 1.93166 A43 2.10149 -0.00004 -0.00014 0.00032 0.00018 2.10167 A44 2.24978 -0.00001 0.00006 -0.00018 -0.00012 2.24966 A45 1.99156 0.00000 -0.00021 0.00051 0.00030 1.99187 A46 2.08791 0.00005 0.00015 -0.00012 0.00003 2.08794 A47 2.20369 -0.00005 0.00006 -0.00040 -0.00034 2.20334 A48 2.11596 -0.00001 0.00003 -0.00025 -0.00021 2.11575 A49 2.09652 -0.00000 0.00008 -0.00015 -0.00006 2.09645 A50 2.07071 0.00001 -0.00013 0.00040 0.00027 2.07098 A51 2.11128 -0.00004 0.00007 -0.00026 -0.00019 2.11110 A52 2.09696 0.00003 -0.00002 0.00018 0.00016 2.09712 A53 2.07490 0.00001 -0.00005 0.00008 0.00002 2.07492 A54 2.09226 -0.00000 0.00009 -0.00033 -0.00025 2.09202 A55 2.10026 -0.00003 0.00004 -0.00027 -0.00024 2.10002 A56 2.09065 0.00004 -0.00012 0.00060 0.00048 2.09113 A57 2.09627 0.00019 0.00008 -0.00028 -0.00020 2.09607 A58 2.09798 -0.00024 0.00011 -0.00049 -0.00038 2.09760 A59 2.08893 0.00005 -0.00019 0.00076 0.00058 2.08951 A60 2.09269 -0.00006 0.00012 -0.00059 -0.00046 2.09222 A61 2.09028 0.00005 -0.00011 0.00063 0.00051 2.09080 A62 2.10021 0.00001 -0.00001 -0.00004 -0.00005 2.10016 A63 2.11049 0.00004 0.00003 0.00001 0.00004 2.11053 A64 2.08014 0.00002 0.00000 0.00017 0.00018 2.08032 A65 2.09255 -0.00006 -0.00004 -0.00018 -0.00022 2.09233 A66 2.10611 -0.00022 -0.00007 -0.00074 -0.00081 2.10530 A67 2.13540 0.00015 0.00004 0.00081 0.00084 2.13625 A68 2.04148 0.00007 0.00003 -0.00010 -0.00007 2.04142 A69 2.09274 -0.00002 -0.00008 0.00016 0.00008 2.09283 A70 2.08950 0.00002 0.00009 0.00001 0.00010 2.08960 A71 2.10094 -0.00000 -0.00001 -0.00017 -0.00018 2.10076 A72 2.06971 -0.00008 -0.00008 -0.00011 -0.00019 2.06952 A73 2.07490 0.00003 -0.00008 0.00027 0.00019 2.07509 A74 2.13858 0.00005 0.00016 -0.00016 0.00000 2.13858 A75 2.06228 -0.00006 -0.00012 0.00009 -0.00004 2.06225 A76 2.10041 0.00008 0.00015 0.00003 0.00018 2.10059 A77 2.12049 -0.00002 -0.00002 -0.00012 -0.00014 2.12035 A78 2.07981 0.00005 0.00004 0.00005 0.00009 2.07991 A79 2.12048 -0.00005 -0.00005 -0.00016 -0.00021 2.12027 A80 2.08289 0.00000 -0.00000 0.00011 0.00011 2.08300 A81 2.07738 0.00008 -0.00003 0.00046 0.00043 2.07781 A82 2.05411 0.00001 0.00005 -0.00040 -0.00035 2.05377 A83 2.15146 -0.00009 -0.00004 -0.00004 -0.00007 2.15138 A84 3.15157 -0.00092 0.00203 -0.00578 -0.00375 3.14782 A85 3.14360 -0.00011 0.00077 -0.00830 -0.00753 3.13607 D1 0.00048 -0.00004 0.00032 -0.00061 -0.00029 0.00020 D2 -3.13658 -0.00001 -0.00121 -0.00147 -0.00262 -3.13919 D3 0.00364 0.00005 -0.00035 0.00075 0.00042 0.00406 D4 -3.11821 -0.00003 -0.00010 0.00025 0.00016 -3.11805 D5 1.24351 0.00016 0.00283 -0.00208 0.00074 1.24425 D6 -0.85453 0.00025 0.00324 -0.00489 -0.00165 -0.85619 D7 -2.94874 -0.00018 0.00328 -0.00533 -0.00205 -2.95079 D8 0.00787 0.00006 -0.00032 0.00053 0.00022 0.00808 D9 3.05271 -0.00009 -0.00001 -0.00073 -0.00078 3.05194 D10 -0.00976 -0.00006 0.00035 -0.00108 -0.00073 -0.01050 D11 -3.13583 -0.00009 0.00063 0.00043 0.00107 -3.13476 D12 -3.04666 0.00007 -0.00002 0.00045 0.00040 -3.04626 D13 0.11045 0.00004 0.00026 0.00196 0.00220 0.11266 D14 -1.35203 -0.00015 0.00358 -0.00152 0.00208 -1.34995 D15 2.79559 0.00003 0.00371 -0.00046 0.00325 2.79884 D16 0.75690 0.00004 0.00367 0.00019 0.00385 0.76074 D17 1.67353 -0.00027 0.00395 -0.00309 0.00087 1.67440 D18 -0.46203 -0.00009 0.00409 -0.00204 0.00204 -0.45999 D19 -2.50073 -0.00009 0.00404 -0.00138 0.00264 -2.49808 D20 -0.00381 -0.00004 0.00019 0.00018 0.00036 -0.00345 D21 3.12811 -0.00002 0.00009 0.00001 0.00010 3.12821 D22 -0.00173 0.00001 0.00001 -0.00079 -0.00078 -0.00251 D23 -3.13345 -0.00001 0.00011 -0.00063 -0.00052 -3.13397 D24 0.00679 0.00003 -0.00022 0.00109 0.00087 0.00766 D25 3.13195 0.00006 -0.00051 -0.00050 -0.00102 3.13093 D26 -0.00449 0.00002 -0.00021 0.00028 0.00007 -0.00442 D27 3.13255 -0.00001 0.00120 0.00114 0.00240 3.13496 D28 0.00745 0.00002 -0.00007 0.00032 0.00026 0.00772 D29 -3.14124 0.00002 -0.00027 -0.00081 -0.00107 3.14088 D30 1.20150 0.00013 0.00442 0.00211 0.00654 1.20804 D31 -2.96998 0.00017 0.00432 0.00332 0.00765 -2.96233 D32 -0.85225 0.00047 0.00415 0.00522 0.00938 -0.84287 D33 -2.97807 -0.00010 0.00393 0.00140 0.00534 -2.97274 D34 -0.86636 -0.00005 0.00384 0.00261 0.00644 -0.85993 D35 1.25136 0.00024 0.00366 0.00451 0.00817 1.25953 D36 -0.89711 -0.00003 0.00394 0.00139 0.00532 -0.89178 D37 1.21460 0.00001 0.00384 0.00260 0.00643 1.22103 D38 -2.95086 0.00030 0.00366 0.00450 0.00816 -2.94270 D39 -0.99907 0.00024 -0.00124 0.00162 0.00039 -0.99868 D40 1.14023 0.00021 -0.00109 0.00170 0.00059 1.14083 D41 -3.08497 0.00017 -0.00113 0.00199 0.00087 -3.08410 D42 -3.10478 -0.00005 -0.00082 -0.00078 -0.00160 -3.10638 D43 -0.96547 -0.00008 -0.00068 -0.00070 -0.00140 -0.96687 D44 1.09251 -0.00011 -0.00071 -0.00041 -0.00113 1.09139 D45 1.05955 0.00016 -0.00105 -0.00026 -0.00130 1.05825 D46 -3.08433 0.00013 -0.00091 -0.00018 -0.00110 -3.08543 D47 -1.02635 0.00010 -0.00094 0.00012 -0.00082 -1.02717 D48 0.01817 0.00011 0.00012 -0.00252 -0.00239 0.01578 D49 -3.10224 0.00024 0.00032 -0.00087 -0.00054 -3.10278 D50 2.10203 0.00019 0.00014 -0.00350 -0.00337 2.09866 D51 -1.01838 0.00033 0.00033 -0.00185 -0.00152 -1.01990 D52 -2.07648 0.00002 -0.00008 -0.00147 -0.00155 -2.07803 D53 1.08630 0.00015 0.00012 0.00018 0.00030 1.08660 D54 1.02188 0.00005 0.00034 0.00013 0.00048 1.02236 D55 3.11824 0.00005 0.00032 0.00004 0.00036 3.11860 D56 -1.07051 0.00003 0.00035 -0.00053 -0.00017 -1.07068 D57 -1.11514 -0.00010 -0.00013 -0.00097 -0.00110 -1.11624 D58 0.98122 -0.00010 -0.00016 -0.00106 -0.00122 0.98000 D59 3.07566 -0.00012 -0.00013 -0.00162 -0.00175 3.07391 D60 3.09245 0.00006 0.00001 0.00074 0.00075 3.09321 D61 -1.09438 0.00006 -0.00001 0.00065 0.00064 -1.09374 D62 1.00006 0.00004 0.00002 0.00008 0.00011 1.00017 D63 2.23220 0.00010 -0.00118 0.00921 0.00802 2.24022 D64 -0.90444 0.00013 -0.00279 0.00827 0.00548 -0.89896 D65 -1.90384 0.00010 -0.00072 0.00923 0.00851 -1.89533 D66 1.24270 0.00013 -0.00233 0.00829 0.00597 1.24867 D67 0.18081 0.00006 -0.00089 0.00770 0.00681 0.18762 D68 -2.95583 0.00009 -0.00250 0.00677 0.00427 -2.95156 D69 -0.00699 -0.00005 0.00031 -0.00078 -0.00048 -0.00747 D70 -3.14093 -0.00005 0.00052 0.00044 0.00096 -3.13997 D71 3.11273 0.00004 0.00002 -0.00021 -0.00019 3.11254 D72 -0.02121 0.00004 0.00023 0.00101 0.00124 -0.01996 D73 3.01387 -0.00002 0.00088 -0.00235 -0.00147 3.01239 D74 -0.12798 -0.00001 0.00055 -0.00251 -0.00195 -0.12993 D75 -0.13577 -0.00001 0.00065 -0.00363 -0.00298 -0.13875 D76 3.00557 -0.00001 0.00032 -0.00378 -0.00346 3.00211 D77 3.13766 0.00000 -0.00023 -0.00061 -0.00084 3.13682 D78 -0.01451 -0.00000 -0.00016 -0.00057 -0.00072 -0.01523 D79 -0.00368 -0.00000 0.00009 -0.00046 -0.00037 -0.00405 D80 3.12734 -0.00001 0.00016 -0.00041 -0.00025 3.12709 D81 -3.13930 -0.00000 0.00031 0.00050 0.00081 -3.13849 D82 -0.00386 0.00000 0.00009 0.00051 0.00061 -0.00325 D83 0.00204 0.00001 -0.00000 0.00035 0.00034 0.00239 D84 3.13749 0.00001 -0.00022 0.00036 0.00014 3.13763 D85 0.00280 -0.00000 -0.00010 0.00020 0.00010 0.00290 D86 3.13961 -0.00001 0.00002 -0.00003 -0.00002 3.13960 D87 -3.12835 0.00000 -0.00017 0.00015 -0.00002 -3.12837 D88 0.00846 -0.00000 -0.00005 -0.00008 -0.00014 0.00833 D89 3.14013 0.00000 0.00002 -0.00007 -0.00004 3.14009 D90 -0.00024 0.00001 0.00002 0.00019 0.00021 -0.00003 D91 0.00328 0.00000 -0.00009 0.00017 0.00008 0.00336 D92 -3.13708 0.00001 -0.00009 0.00042 0.00033 -3.13676 D93 3.14145 0.00000 0.00006 -0.00005 0.00001 3.14146 D94 0.00185 0.00000 0.00011 0.00005 0.00016 0.00201 D95 -0.00137 -0.00000 0.00006 -0.00030 -0.00023 -0.00160 D96 -3.14097 -0.00000 0.00012 -0.00021 -0.00009 -3.14106 D97 0.00044 -0.00000 -0.00007 0.00003 -0.00005 0.00040 D98 -3.13496 -0.00001 0.00014 0.00001 0.00016 -3.13480 D99 3.14003 -0.00000 -0.00013 -0.00006 -0.00019 3.13984 D100 0.00463 -0.00001 0.00009 -0.00008 0.00001 0.00464 D101 -3.12602 0.00003 -0.00009 0.00124 0.00116 -3.12487 D102 0.01332 0.00005 0.00011 0.00168 0.00179 0.01511 D103 -0.00451 -0.00009 -0.00027 -0.00031 -0.00058 -0.00509 D104 3.13484 -0.00007 -0.00008 0.00012 0.00005 3.13488 D105 0.00791 0.00008 0.00070 -0.00282 -0.00211 0.00579 D106 3.12563 -0.00005 0.00024 -0.00157 -0.00132 3.12431 D107 -3.11324 0.00021 0.00090 -0.00121 -0.00032 -3.11356 D108 0.00448 0.00008 0.00044 0.00003 0.00047 0.00495 D109 -3.14147 0.00004 0.00012 0.00022 0.00034 -3.14112 D110 0.00085 0.00004 -0.00003 0.00037 0.00034 0.00119 D111 0.00239 0.00001 -0.00008 -0.00021 -0.00029 0.00209 D112 -3.13849 0.00002 -0.00022 -0.00007 -0.00029 -3.13878 D113 -3.13775 0.00004 0.00003 0.00002 0.00005 -3.13770 D114 0.00015 -0.00001 -0.00006 -0.00015 -0.00021 -0.00005 D115 0.00312 0.00003 0.00018 -0.00013 0.00005 0.00317 D116 3.14102 -0.00002 0.00009 -0.00029 -0.00021 3.14081 D117 -0.00320 -0.00005 -0.00002 -0.00015 -0.00017 -0.00337 D118 3.13380 -0.00007 -0.00026 0.00006 -0.00020 3.13360 D119 -3.14106 -0.00000 0.00007 0.00002 0.00009 -3.14097 D120 -0.00405 -0.00002 -0.00017 0.00023 0.00006 -0.00399 D121 3.11742 -0.00014 -0.00075 0.00144 0.00070 3.11811 D122 -0.00061 -0.00001 -0.00029 0.00020 -0.00009 -0.00070 D123 -0.01969 -0.00011 -0.00051 0.00124 0.00072 -0.01896 D124 -3.13771 0.00002 -0.00005 -0.00001 -0.00006 -3.13777 Item Value Threshold Converged? Maximum Force 0.000922 0.000002 NO RMS Force 0.000158 0.000001 NO Maximum Displacement 0.073593 0.000006 NO RMS Displacement 0.009418 0.000004 NO Predicted change in Energy=-1.203591D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.870368 8.169675 6.759005 2 9 0 -1.821087 10.916035 2.962172 3 9 0 2.418599 9.336815 -0.036892 4 8 0 1.185998 8.350457 4.488211 5 7 0 1.073968 11.310909 4.944496 6 7 0 2.358300 11.087491 5.326925 7 7 0 2.201580 13.002134 4.105710 8 7 0 -0.465972 7.300664 6.531051 9 7 0 3.539465 3.902860 12.064549 10 6 0 2.982989 12.131736 4.798528 11 6 0 1.006589 12.445326 4.216512 12 6 0 0.023522 10.352538 5.207623 13 6 0 0.052050 9.147430 4.231288 14 6 0 -1.256029 8.306874 4.414915 15 6 0 -1.251995 7.077842 3.507461 16 6 0 -1.410350 7.894640 5.849098 17 6 0 -2.137499 7.436098 8.121868 18 6 0 -0.855254 7.035420 7.826886 19 6 0 2.784121 4.434614 11.347708 20 6 0 0.075471 6.370901 8.740450 21 6 0 -0.224582 6.222103 10.104253 22 6 0 0.656658 5.588111 10.961718 23 6 0 1.872774 5.086283 10.469325 24 6 0 2.185672 5.231760 9.109092 25 6 0 1.294464 5.866582 8.260344 26 6 0 0.171637 9.633937 2.796558 27 6 0 1.256224 9.253202 2.004692 28 6 0 1.360841 9.721875 0.703785 29 6 0 0.420491 10.570259 0.138863 30 6 0 -0.662536 10.961751 0.918516 31 6 0 -0.764346 10.491557 2.217479 32 1 0 4.047459 12.271134 4.929129 33 1 0 0.075068 12.818978 3.813181 34 1 0 1.020276 7.901911 5.336757 35 1 0 -2.103258 8.946281 4.148859 36 1 0 -2.687495 7.325065 9.045211 37 1 0 -1.154119 6.614795 10.504048 38 1 0 0.415282 5.480484 12.013701 39 1 0 3.124323 4.844208 8.727442 40 1 0 1.533365 5.973464 7.207875 41 1 0 2.012517 8.593898 2.411334 42 1 0 0.537664 10.915866 -0.881630 43 1 0 -1.425154 11.629059 0.533799 44 1 0 -0.928601 10.882470 5.139123 45 1 0 0.142102 9.989688 6.231380 46 1 0 -0.384994 6.449066 3.723324 47 1 0 -2.156368 6.484363 3.657869 48 1 0 -1.208821 7.374399 2.456367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.802023 0.000000 3 F 8.690202 5.428006 0.000000 4 O 4.652236 4.237162 4.792574 0.000000 5 N 5.358879 3.530847 5.524428 2.997503 0.000000 6 N 6.156580 4.805074 5.642608 3.093394 1.358557 7 N 7.491148 4.673472 5.535594 4.776590 2.198934 8 N 2.566762 5.257770 7.456845 2.829181 4.579371 9 N 9.350960 12.679645 13.312741 9.095098 10.566599 10 C 7.335066 5.284816 5.613502 4.198041 2.083129 11 C 6.306842 3.450775 5.454177 4.107792 1.349593 12 C 3.942877 2.960095 5.854317 2.424300 1.446080 13 C 3.985711 2.871804 4.884033 1.409615 2.496723 14 C 2.849504 3.039321 5.863639 2.443516 3.838433 15 C 3.792594 3.918282 5.580203 2.919800 5.039249 16 C 1.742190 4.199033 7.168375 2.966616 4.319842 17 C 1.712492 6.231577 9.536044 5.008508 5.951755 18 C 2.547075 6.297416 8.823465 4.128290 5.505440 19 C 8.184138 11.555690 12.400577 8.058568 9.550350 20 C 3.979910 7.592343 9.556602 4.820109 6.309513 21 C 4.688700 8.694317 10.933008 6.169243 7.362423 22 C 6.063595 9.925660 11.752729 7.058120 8.314537 23 C 6.765440 10.197449 11.346609 6.848373 8.361088 24 C 6.302205 9.281688 10.027700 5.663759 7.452235 25 C 4.990399 7.954512 9.063682 4.517786 6.378414 26 C 5.205655 2.375321 3.628438 2.353282 2.870553 27 C 6.387980 3.626516 2.350781 2.643434 3.593024 28 C 7.548387 4.080563 1.347488 4.029049 4.537726 29 C 7.772955 3.621506 2.354720 4.942706 4.906088 30 C 6.839702 2.349651 3.612010 4.793606 4.398394 31 C 5.518326 1.360680 4.067770 3.680268 3.389300 32 H 8.247832 6.336012 5.993728 4.873815 3.124726 33 H 6.242555 2.817945 5.695670 4.653763 2.133529 34 H 4.151096 4.774614 5.735012 0.974006 3.431912 35 H 2.829212 2.316846 6.174157 3.359966 4.039712 36 H 2.444084 7.116818 10.611500 6.068083 6.844810 37 H 4.403238 8.707779 11.457972 6.684233 7.610945 38 H 6.755669 10.792439 12.810205 8.090967 9.187022 39 H 7.132307 9.724325 9.873961 5.832835 7.767423 40 H 4.941426 7.328529 8.036318 3.628682 5.815690 41 H 6.551700 4.515779 2.590490 2.248514 3.831440 42 H 8.805428 4.509825 2.597095 5.986389 5.864080 43 H 7.266992 2.561671 4.511596 5.762353 5.079476 44 H 3.708602 2.353036 6.354835 3.362485 2.057115 45 H 3.558905 3.924278 6.700740 2.610639 2.066416 46 H 4.284033 4.753475 5.508036 2.582316 5.220857 47 H 3.600989 4.498457 6.535906 3.917038 5.948615 48 H 4.680374 3.629585 4.819294 3.288805 5.186331 6 7 8 9 10 6 N 0.000000 7 N 2.276353 0.000000 8 N 4.875089 6.745730 0.000000 9 N 9.920163 12.162640 7.629429 0.000000 10 C 1.326608 1.359481 6.183545 10.991775 0.000000 11 C 2.214465 1.322995 5.830358 11.873536 2.084044 12 C 2.450628 3.602569 3.362291 10.048762 3.477262 13 C 3.206719 4.415313 2.994629 10.051246 4.221167 14 C 4.650480 5.839189 2.472788 10.045347 5.722413 15 C 5.694029 6.883481 3.132025 10.308363 6.718913 16 C 4.966859 6.493992 1.307562 8.891951 6.193393 17 C 6.430910 8.120215 2.311503 7.762501 7.701495 18 C 5.744215 7.667663 1.378797 6.861797 7.062259 19 C 8.982868 11.233356 6.479006 1.169259 10.108264 20 C 6.253774 8.365071 2.457450 5.398158 7.561722 21 C 7.291512 9.372172 3.740232 4.836289 8.565221 22 C 8.055412 10.215643 4.880978 3.516658 9.285245 23 C 7.917986 10.161909 5.087555 2.592891 9.112021 24 C 6.973104 9.241904 4.237673 3.511901 8.174739 25 C 6.082317 8.306620 2.854151 4.834067 7.354417 26 C 3.646515 4.144792 4.449398 11.405400 4.260351 27 C 3.951761 4.400280 5.221713 11.620674 4.367287 28 C 4.922728 4.800003 6.569363 12.948910 5.020529 29 C 5.562249 4.982185 7.234372 14.014427 5.542299 30 C 5.345590 4.746001 6.703935 13.846255 5.450982 31 C 4.446876 4.320315 5.373800 12.605494 4.836788 32 H 2.100597 2.149336 6.902375 11.009099 1.081473 33 H 3.240774 2.154338 6.175057 12.632667 3.146302 34 H 3.455188 5.378032 1.999192 8.222038 4.693970 35 H 5.087054 5.914680 3.326199 10.951463 6.036481 36 H 7.310373 8.973898 3.355110 7.720292 8.561122 37 H 7.690560 9.643524 4.090069 5.640876 8.950155 38 H 8.940180 11.059041 5.843724 3.500286 10.143520 39 H 7.150447 9.421444 4.873246 3.492100 8.280363 40 H 5.511058 7.711818 2.493370 5.647931 6.769836 41 H 3.852044 4.726436 4.978697 10.840754 4.376850 42 H 6.472274 5.656385 8.308118 15.026530 6.302551 43 H 6.130406 5.272294 7.458020 14.741091 6.154049 44 H 3.298640 3.919050 3.870507 10.800003 4.120341 45 H 2.633391 4.223122 2.773158 9.089411 3.835633 46 H 5.622471 7.055443 2.935150 9.563502 6.692691 47 H 6.660087 7.853254 3.432050 10.477544 7.720552 48 H 5.895041 6.783993 4.142501 11.265654 6.759382 11 12 13 14 15 11 C 0.000000 12 C 2.515647 0.000000 13 C 3.433289 1.551235 0.000000 14 C 4.720761 2.539760 1.565671 0.000000 15 C 5.866331 3.903989 2.551010 1.527747 0.000000 16 C 5.405152 2.916975 2.515037 1.500211 2.485056 17 C 7.087275 4.654940 4.781151 3.908547 4.712241 18 C 6.765230 4.316950 4.267565 3.663163 4.337815 19 C 10.871296 8.963446 8.962047 8.909592 9.205778 20 C 7.630966 5.323251 5.295490 4.922513 5.444824 21 C 8.655044 6.410853 6.567023 6.146440 6.730938 22 C 9.625054 7.497349 7.637604 7.342389 7.837615 23 C 9.695538 7.670637 7.662967 7.537738 7.886573 24 C 8.795630 6.791077 6.608918 6.583079 6.826701 25 C 7.727569 5.572988 5.342364 5.219901 5.526436 26 C 3.258423 2.520230 1.519684 2.533457 3.010935 27 C 3.891544 3.603729 2.533565 3.607787 3.644402 28 C 4.458915 4.740328 3.806073 4.756335 4.656009 29 C 4.526213 5.088940 4.348347 5.120376 5.132410 30 C 3.982932 4.386143 3.844067 4.430058 4.704769 31 C 3.309011 3.095322 2.555113 3.137406 3.681753 32 H 3.128107 4.466613 5.119355 6.641292 7.554841 33 H 1.081676 2.833805 3.695349 4.742677 5.900441 34 H 4.679503 2.648729 1.926354 2.489046 3.031275 35 H 4.681777 2.760749 2.166243 1.094268 2.151070 36 H 7.948564 5.589480 5.830950 4.944965 5.726120 37 H 8.842899 6.588602 6.871434 6.320685 7.012576 38 H 10.471619 8.379324 8.610713 8.277880 8.814050 39 H 9.089019 7.235039 6.940604 7.055170 7.168645 40 H 7.149177 5.045485 4.596567 4.585427 4.761401 41 H 4.370818 3.855924 2.731677 3.844491 3.762573 42 H 5.343238 6.136830 5.431861 6.170702 6.098970 43 H 4.487988 5.056955 4.691698 5.111612 5.439322 44 H 2.653053 1.091814 2.190024 2.695437 4.152361 45 H 3.291989 1.092612 2.172068 2.843620 4.223990 46 H 6.175343 4.196084 2.780324 2.165283 1.092541 47 H 6.771222 4.702812 3.506828 2.169165 1.092122 48 H 5.806931 4.237617 2.807807 2.169712 1.092982 16 17 18 19 20 16 C 0.000000 17 C 2.429916 0.000000 18 C 2.226665 1.375395 0.000000 19 C 7.733051 6.605853 5.692576 0.000000 20 C 3.590175 2.532691 1.463705 4.228922 0.000000 21 C 4.723322 3.010463 2.499126 3.713972 1.404326 22 C 5.977581 4.391710 3.769317 2.450641 2.425813 23 C 6.325525 5.207156 4.268929 1.423651 2.805272 24 C 5.536232 4.952123 3.760913 2.450507 2.426208 25 C 4.152486 3.776364 2.485026 3.715027 1.403846 26 C 3.853030 6.206572 5.754215 10.343123 6.781335 27 C 4.871937 7.227660 6.578361 10.622862 7.421069 28 C 6.123115 8.514172 7.928851 11.969709 8.801658 29 C 6.566407 8.949561 8.557354 12.995040 9.578149 30 C 5.854660 8.154387 7.948509 12.776972 9.099627 31 C 4.511093 6.788460 6.589278 11.516911 7.761072 32 H 7.056041 8.474955 7.736038 10.208096 8.069424 33 H 5.531775 7.241246 7.101047 11.593344 8.115151 34 H 2.484047 4.236198 3.235608 7.159946 3.849906 35 H 2.115865 4.250486 4.328601 9.801277 5.697557 36 H 3.488646 1.080456 2.219306 6.602634 2.938926 37 H 4.834482 2.704876 2.726434 4.579812 2.163713 38 H 6.867562 5.048512 4.643436 2.673721 3.409176 39 H 6.176833 5.896727 4.631354 2.673818 3.409760 40 H 3.768640 4.055851 2.686340 4.590280 2.152254 41 H 4.901347 7.153554 6.323066 9.887052 6.982233 42 H 7.630549 10.016400 9.635161 14.021766 10.651514 43 H 6.496038 8.698687 8.638022 13.653521 9.861502 44 H 3.108580 4.715473 4.693531 9.690493 5.859349 45 H 2.635426 3.910415 3.502578 8.000995 4.404031 46 H 2.767662 4.836599 4.171831 8.498972 5.038818 47 H 2.710519 4.564367 4.401962 9.367151 5.552172 48 H 3.438298 5.741442 5.392810 10.180465 6.492004 21 22 23 24 25 21 C 0.000000 22 C 1.383393 0.000000 23 C 2.412938 1.404714 0.000000 24 C 2.789346 2.428393 1.403318 0.000000 25 C 2.415346 2.789581 2.413070 1.384783 0.000000 26 C 8.074652 9.125447 9.079998 7.955098 6.731022 27 C 8.774009 9.696427 9.454806 8.216348 7.113638 28 C 10.155332 11.081925 10.822040 9.565075 8.483470 29 C 10.891812 11.916869 11.785650 10.586805 9.425861 30 C 10.345716 11.466568 11.496385 10.393778 9.148390 31 C 8.984475 10.125450 10.210991 9.157641 7.883229 32 H 9.034546 9.620419 9.329796 8.395900 7.726206 33 H 9.120644 10.184560 10.360047 9.490374 8.342661 34 H 5.205809 6.093118 5.915891 4.766379 3.572829 35 H 6.813023 8.081429 8.405754 7.536345 6.159007 36 H 2.898971 4.227690 5.276011 5.304126 4.312677 37 H 1.085394 2.131303 3.391111 3.874647 3.404348 38 H 2.146023 1.084671 2.159809 3.410702 3.874237 39 H 3.874194 3.410976 2.158503 1.084860 2.147514 40 H 3.397236 3.874075 3.396962 2.142489 1.084523 41 H 8.355299 9.164179 8.789431 7.496260 6.493441 42 H 11.970884 12.987072 12.830072 11.612042 10.471089 43 H 11.057583 12.229820 12.344995 11.291552 10.015086 44 H 6.845960 8.027820 8.357902 7.575610 6.312144 45 H 5.415560 6.481878 6.708113 5.924127 4.737577 46 H 6.386979 7.363466 7.243150 6.090702 4.872824 47 H 6.734720 7.877982 8.036451 7.080831 5.785557 48 H 7.796582 8.888861 8.884774 7.769958 6.498162 26 27 28 29 30 26 C 0.000000 27 C 1.395829 0.000000 28 C 2.408659 1.386707 0.000000 29 C 2.828775 2.431955 1.386777 0.000000 30 C 2.446626 2.789365 2.382742 1.390709 0.000000 31 C 1.395317 2.379391 2.720313 2.393883 1.385191 32 H 5.150210 5.044922 5.618733 6.244559 6.323254 33 H 3.344748 4.168995 4.573139 4.321651 3.517447 34 H 3.189469 3.603375 4.989256 5.873493 5.631636 35 H 2.734362 3.997220 4.946722 5.008660 4.070985 36 H 7.249220 8.296959 9.576696 9.975665 9.130669 37 H 8.383212 9.220086 10.584145 11.205452 10.536608 38 H 10.112677 10.729438 12.116008 12.919659 12.422121 39 H 8.175282 8.253750 9.554086 10.670616 10.618096 40 H 5.891780 6.156833 7.508896 8.505288 8.322321 41 H 2.149167 1.082598 2.147728 3.406563 3.871840 42 H 3.912338 3.407585 2.148669 1.083781 2.164050 43 H 3.413258 3.872726 3.380534 2.164125 1.083924 44 H 2.873495 4.153629 5.124525 5.188461 4.229728 45 H 3.453322 4.432671 5.666688 6.126445 5.460666 46 H 3.363351 3.675659 4.782973 5.520996 5.320555 47 H 4.010146 4.695236 5.619506 5.976466 5.457343 48 H 2.669626 3.132149 3.896838 4.270714 3.941130 31 32 33 34 35 31 C 0.000000 32 H 5.802878 0.000000 33 H 2.944107 4.162374 0.000000 34 H 4.429563 5.331051 5.233760 0.000000 35 H 2.812613 7.035253 4.455959 3.501181 0.000000 36 H 7.768082 9.314791 8.073969 5.275694 5.190755 37 H 9.156879 9.493698 9.207089 5.752005 6.835577 38 H 11.066541 10.464071 11.009894 7.128177 8.956033 39 H 9.454835 8.392770 9.851136 5.027257 8.069574 40 H 7.113134 7.153600 7.778922 2.735553 5.605376 41 H 3.368925 4.899219 4.854914 3.165673 4.481380 42 H 3.388178 6.922452 5.086953 6.927133 6.013282 43 H 2.136669 7.048452 3.797489 6.552874 4.552558 44 H 2.952253 5.170460 2.552555 3.566638 2.471694 45 H 4.145470 4.706662 3.722508 2.435231 3.235310 46 H 4.330497 7.416001 6.387136 2.586253 3.060979 47 H 4.479961 8.578478 6.717944 3.862535 2.510962 48 H 3.157736 7.597436 5.756106 3.680189 2.476966 36 37 38 39 40 36 H 0.000000 37 H 2.232472 0.000000 38 H 4.673503 2.455348 0.000000 39 H 6.327153 4.959474 4.306187 0.000000 40 H 4.797738 4.301004 4.958740 2.472944 0.000000 41 H 8.228510 8.912713 10.220076 7.428964 5.486626 42 H 11.038011 12.288003 13.994567 11.657191 9.531991 43 H 9.620915 11.163430 13.152198 11.570122 9.234818 44 H 5.568335 6.859032 8.845749 8.109428 5.868504 45 H 4.798382 5.596944 7.337763 6.449801 4.361101 46 H 5.864415 6.826216 8.385042 6.319183 4.006044 47 H 5.478351 6.920382 8.800061 7.501758 5.145647 48 H 6.752909 8.083636 9.877614 8.031462 5.662069 41 42 43 44 45 41 H 0.000000 42 H 4.290727 0.000000 43 H 4.955292 2.522843 0.000000 44 H 4.618287 6.196816 4.691799 0.000000 45 H 4.476543 7.183954 6.132394 1.771014 0.000000 46 H 3.474144 6.481451 6.171493 4.685623 4.370832 47 H 4.835657 6.892247 6.063199 4.800507 4.918661 48 H 3.444738 5.170534 4.673884 4.425186 4.787009 46 47 48 46 H 0.000000 47 H 1.772934 0.000000 48 H 1.772037 1.770202 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2414436 0.0695027 0.0646366 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3123.5713983075 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.008163 -0.002311 0.001636 Rot= 1.000000 0.000068 0.000134 -0.000166 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= 39617868. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2910. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3205 389. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2910. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2350 80. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28902892 A.U. after 9 cycles NFock= 9 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 -0.000033414 0.000017498 -0.000020353 2 9 0.000348542 0.000088785 0.000104015 3 9 0.000313523 -0.000129089 -0.000216921 4 8 0.000315344 -0.000036817 0.000047758 5 7 0.000015236 0.000678632 0.000147245 6 7 0.000081444 -0.000464842 0.000144841 7 7 0.000192883 0.000056098 -0.000133728 8 7 -0.000033281 0.000265752 -0.000028838 9 7 -0.000193548 -0.000196070 0.000219001 10 6 -0.000314115 0.000128257 -0.000100129 11 6 -0.000096925 -0.000401673 0.000166795 12 6 -0.000120412 -0.000395944 -0.000144417 13 6 -0.000540098 -0.000113274 -0.000304431 14 6 0.000271856 0.000465404 0.000022726 15 6 0.000019581 -0.000042686 0.000108590 16 6 0.000295150 -0.000061800 -0.000015893 17 6 -0.000058551 -0.000080464 -0.000209007 18 6 0.000089235 -0.000103856 0.000124176 19 6 0.000515040 0.000303393 -0.000392568 20 6 0.000010455 -0.000000408 -0.000048834 21 6 0.000037095 0.000007081 -0.000057213 22 6 0.000054537 -0.000016002 -0.000146566 23 6 -0.000292086 -0.000106496 0.000291393 24 6 -0.000011849 -0.000031506 0.000044417 25 6 -0.000131771 0.000060344 0.000078236 26 6 -0.000081492 -0.000122352 -0.000180152 27 6 0.000095452 -0.000013449 -0.000036558 28 6 -0.000511596 0.000227671 0.000321408 29 6 0.000233618 -0.000056442 -0.000154860 30 6 0.000028321 -0.000036131 0.000102783 31 6 -0.000226086 0.000017120 0.000159856 32 1 -0.000008029 0.000002419 0.000014049 33 1 -0.000132567 0.000032072 -0.000165039 34 1 -0.000090553 -0.000157729 0.000126032 35 1 0.000007872 0.000142791 0.000015351 36 1 0.000014284 0.000068542 0.000015403 37 1 0.000001027 0.000017949 0.000002090 38 1 0.000030910 -0.000014598 -0.000001006 39 1 -0.000023581 -0.000006417 0.000031229 40 1 0.000007770 0.000021982 -0.000011255 41 1 -0.000004418 0.000068316 -0.000031616 42 1 -0.000034884 0.000008459 0.000018126 43 1 -0.000012480 0.000001133 -0.000008644 44 1 -0.000074654 0.000026504 0.000041157 45 1 0.000097668 -0.000091525 0.000059951 46 1 0.000000007 0.000006800 0.000001933 47 1 -0.000048262 -0.000051515 0.000006227 48 1 -0.000002199 0.000018082 -0.000006759 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678632 RMS 0.000174007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000786549 RMS 0.000130128 Search for a local minimum. Step number 23 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 DE= -1.31D-05 DEPred=-1.20D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-02 DXNew= 2.3784D-01 9.4819D-02 Trust test= 1.09D+00 RLast= 3.16D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00123 0.00341 0.00372 0.00606 0.00808 Eigenvalues --- 0.01025 0.01159 0.01270 0.01422 0.01591 Eigenvalues --- 0.01781 0.01800 0.01868 0.02027 0.02046 Eigenvalues --- 0.02063 0.02121 0.02133 0.02143 0.02170 Eigenvalues --- 0.02174 0.02194 0.02207 0.02210 0.02219 Eigenvalues --- 0.02228 0.02235 0.02242 0.02253 0.02257 Eigenvalues --- 0.02283 0.02430 0.02451 0.02550 0.02638 Eigenvalues --- 0.02898 0.03377 0.04351 0.04873 0.05029 Eigenvalues --- 0.05180 0.05550 0.05618 0.05834 0.06051 Eigenvalues --- 0.07207 0.07617 0.08339 0.09659 0.12476 Eigenvalues --- 0.15611 0.15701 0.15932 0.15962 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16006 Eigenvalues --- 0.16009 0.16048 0.16096 0.16365 0.17416 Eigenvalues --- 0.18450 0.19647 0.20403 0.22005 0.22046 Eigenvalues --- 0.22348 0.22839 0.22985 0.23523 0.23705 Eigenvalues --- 0.23937 0.24404 0.24613 0.24963 0.24995 Eigenvalues --- 0.25062 0.25091 0.25270 0.25849 0.26871 Eigenvalues --- 0.28765 0.29192 0.29533 0.29993 0.31086 Eigenvalues --- 0.33024 0.33334 0.34188 0.34455 0.34497 Eigenvalues --- 0.34534 0.34636 0.34783 0.35231 0.35267 Eigenvalues --- 0.35393 0.35437 0.35476 0.35520 0.35547 Eigenvalues --- 0.35755 0.35931 0.36112 0.36534 0.37102 Eigenvalues --- 0.38729 0.39475 0.41440 0.41559 0.42278 Eigenvalues --- 0.43180 0.44286 0.44674 0.45180 0.46227 Eigenvalues --- 0.46670 0.46856 0.47109 0.47302 0.47448 Eigenvalues --- 0.48034 0.48118 0.49758 0.50128 0.51382 Eigenvalues --- 0.52752 0.53579 0.54847 0.57471 0.61750 Eigenvalues --- 0.61940 0.63436 1.21027 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 RFO step: Lambda=-4.68902720D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.87943 -2.00000 -0.15919 0.27165 2.00811 Iteration 1 RMS(Cart)= 0.01698861 RMS(Int)= 0.00008223 Iteration 2 RMS(Cart)= 0.00014259 RMS(Int)= 0.00000440 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29226 -0.00004 0.00028 0.00115 0.00143 3.29369 R2 3.23614 -0.00008 0.00002 -0.00006 -0.00004 3.23610 R3 2.57131 -0.00019 0.00008 0.00011 0.00019 2.57150 R4 2.54638 0.00040 -0.00025 -0.00014 -0.00040 2.54599 R5 2.66379 0.00032 -0.00020 0.00005 -0.00015 2.66364 R6 1.84060 0.00020 -0.00018 -0.00051 -0.00069 1.83991 R7 2.56730 -0.00004 -0.00003 0.00038 0.00036 2.56766 R8 2.55036 -0.00026 0.00011 0.00045 0.00056 2.55092 R9 2.73270 -0.00018 -0.00021 0.00005 -0.00016 2.73253 R10 2.50693 0.00012 -0.00003 -0.00013 -0.00016 2.50676 R11 2.56905 -0.00003 0.00002 -0.00004 -0.00002 2.56902 R12 2.50010 0.00004 -0.00015 0.00014 -0.00001 2.50009 R13 2.47093 -0.00009 -0.00008 -0.00038 -0.00047 2.47047 R14 2.60555 0.00006 -0.00003 -0.00002 -0.00005 2.60550 R15 2.20958 0.00010 -0.00001 0.00033 0.00032 2.20990 R16 2.04369 -0.00001 -0.00004 0.00004 0.00000 2.04369 R17 2.04407 0.00019 -0.00000 -0.00006 -0.00006 2.04401 R18 2.93141 -0.00030 0.00015 0.00025 0.00040 2.93181 R19 2.06323 0.00008 -0.00009 0.00039 0.00030 2.06353 R20 2.06474 0.00010 -0.00001 -0.00007 -0.00009 2.06465 R21 2.95869 -0.00079 0.00004 -0.00036 -0.00032 2.95837 R22 2.87179 -0.00004 0.00013 0.00032 0.00045 2.87223 R23 2.88702 -0.00001 0.00001 -0.00025 -0.00024 2.88678 R24 2.83499 -0.00018 0.00001 -0.00037 -0.00036 2.83462 R25 2.06787 0.00007 -0.00001 -0.00001 -0.00002 2.06785 R26 2.06460 -0.00000 -0.00000 -0.00012 -0.00012 2.06448 R27 2.06381 0.00007 -0.00006 0.00018 0.00012 2.06393 R28 2.06544 0.00001 0.00003 0.00007 0.00010 2.06553 R29 2.59912 0.00003 -0.00000 0.00004 0.00004 2.59916 R30 2.04177 -0.00000 0.00001 0.00003 0.00004 2.04180 R31 2.76600 -0.00002 -0.00000 -0.00011 -0.00012 2.76589 R32 2.69031 0.00005 -0.00009 0.00028 0.00019 2.69050 R33 2.65379 -0.00005 0.00005 -0.00009 -0.00004 2.65375 R34 2.65288 -0.00014 0.00011 -0.00017 -0.00006 2.65282 R35 2.61423 0.00005 -0.00006 -0.00001 -0.00007 2.61416 R36 2.05110 0.00001 -0.00002 0.00014 0.00013 2.05122 R37 2.65452 -0.00010 0.00011 -0.00014 -0.00003 2.65450 R38 2.04973 -0.00001 0.00002 0.00002 0.00003 2.04977 R39 2.65189 -0.00006 0.00004 -0.00004 -0.00000 2.65189 R40 2.61686 0.00005 -0.00006 -0.00002 -0.00008 2.61678 R41 2.05009 -0.00003 0.00004 -0.00002 0.00001 2.05010 R42 2.04945 0.00001 0.00000 0.00005 0.00006 2.04951 R43 2.63774 0.00000 0.00002 0.00016 0.00017 2.63791 R44 2.63677 -0.00021 -0.00001 -0.00045 -0.00047 2.63630 R45 2.62050 -0.00005 0.00007 0.00010 0.00016 2.62066 R46 2.04581 -0.00005 0.00001 -0.00008 -0.00007 2.04574 R47 2.62063 -0.00011 0.00009 0.00010 0.00019 2.62081 R48 2.62806 0.00011 -0.00005 -0.00004 -0.00010 2.62796 R49 2.04805 -0.00002 0.00002 0.00002 0.00004 2.04809 R50 2.61763 -0.00000 -0.00000 -0.00000 -0.00001 2.61762 R51 2.04832 0.00001 -0.00001 0.00004 0.00003 2.04835 A1 1.56018 -0.00006 -0.00004 -0.00028 -0.00032 1.55986 A2 1.85697 -0.00003 0.00011 0.00112 0.00123 1.85820 A3 1.91481 0.00030 0.00008 -0.00046 -0.00039 1.91443 A4 2.12529 -0.00003 -0.00072 0.00044 -0.00029 2.12499 A5 2.23821 -0.00028 0.00062 -0.00076 -0.00015 2.23806 A6 1.77582 -0.00034 -0.00010 0.00037 0.00027 1.77609 A7 1.77934 -0.00012 0.00004 0.00016 0.00019 1.77953 A8 1.95372 -0.00003 -0.00008 0.00000 -0.00009 1.95364 A9 2.02227 0.00020 0.00006 -0.00014 -0.00008 2.02219 A10 2.11396 -0.00011 -0.00006 0.00042 0.00036 2.11432 A11 2.14691 -0.00010 0.00001 -0.00026 -0.00025 2.14665 A12 1.93248 -0.00005 -0.00008 0.00005 -0.00003 1.93245 A13 2.13470 0.00005 -0.00005 0.00003 -0.00002 2.13468 A14 2.21586 -0.00000 0.00014 -0.00012 0.00002 2.21588 A15 1.96815 -0.00005 -0.00047 0.00064 0.00017 1.96832 A16 1.87589 -0.00005 0.00071 -0.00086 -0.00016 1.87573 A17 1.88783 0.00009 -0.00037 0.00115 0.00077 1.88860 A18 1.93223 -0.00002 0.00005 -0.00106 -0.00101 1.93122 A19 1.90682 0.00002 0.00022 -0.00037 -0.00014 1.90668 A20 1.89085 0.00001 -0.00013 0.00056 0.00042 1.89127 A21 1.91698 0.00019 0.00015 0.00060 0.00074 1.91772 A22 1.92535 0.00003 -0.00013 -0.00223 -0.00236 1.92299 A23 1.86479 -0.00004 0.00008 0.00098 0.00106 1.86585 A24 1.90487 -0.00047 0.00007 -0.00018 -0.00011 1.90476 A25 1.92511 -0.00000 -0.00018 -0.00149 -0.00168 1.92344 A26 1.92660 0.00030 0.00002 0.00232 0.00234 1.92894 A27 1.93909 0.00012 -0.00029 -0.00016 -0.00045 1.93864 A28 1.92366 -0.00028 -0.00054 -0.00075 -0.00129 1.92237 A29 1.88036 0.00004 0.00032 0.00121 0.00153 1.88189 A30 1.92522 0.00012 0.00033 -0.00100 -0.00066 1.92456 A31 1.90466 -0.00001 0.00010 0.00054 0.00064 1.90531 A32 1.88952 0.00001 0.00009 0.00024 0.00033 1.88985 A33 1.92594 -0.00001 -0.00011 0.00002 -0.00010 1.92584 A34 1.93176 0.00003 0.00003 0.00021 0.00024 1.93200 A35 1.93162 -0.00002 0.00002 -0.00021 -0.00019 1.93143 A36 1.89355 -0.00001 0.00007 0.00007 0.00015 1.89370 A37 1.89106 0.00001 -0.00001 -0.00018 -0.00019 1.89086 A38 1.88872 0.00000 0.00000 0.00010 0.00010 1.88882 A39 1.98732 0.00009 0.00001 0.00001 0.00004 1.98736 A40 2.14375 -0.00026 -0.00016 -0.00169 -0.00182 2.14193 A41 2.15211 0.00018 0.00006 0.00169 0.00178 2.15389 A42 1.93166 0.00008 -0.00007 0.00015 0.00009 1.93174 A43 2.10167 -0.00006 0.00011 0.00047 0.00058 2.10225 A44 2.24966 -0.00003 -0.00004 -0.00061 -0.00065 2.24901 A45 1.99187 -0.00009 0.00016 0.00012 0.00028 1.99214 A46 2.08794 0.00007 -0.00014 0.00010 -0.00005 2.08789 A47 2.20334 0.00002 -0.00001 -0.00022 -0.00023 2.20312 A48 2.11575 0.00004 -0.00001 0.00010 0.00009 2.11583 A49 2.09645 0.00002 -0.00008 0.00002 -0.00005 2.09640 A50 2.07098 -0.00007 0.00008 -0.00012 -0.00004 2.07095 A51 2.11110 0.00002 -0.00004 0.00002 -0.00002 2.11107 A52 2.09712 -0.00002 -0.00000 -0.00026 -0.00027 2.09685 A53 2.07492 -0.00001 0.00005 0.00024 0.00029 2.07521 A54 2.09202 0.00005 -0.00005 0.00026 0.00021 2.09223 A55 2.10002 0.00000 -0.00001 0.00026 0.00026 2.10028 A56 2.09113 -0.00006 0.00006 -0.00053 -0.00047 2.09066 A57 2.09607 0.00018 -0.00005 0.00025 0.00020 2.09628 A58 2.09760 -0.00008 -0.00006 0.00020 0.00014 2.09774 A59 2.08951 -0.00010 0.00011 -0.00045 -0.00034 2.08917 A60 2.09222 0.00005 -0.00006 0.00033 0.00026 2.09249 A61 2.09080 -0.00005 0.00004 -0.00045 -0.00041 2.09039 A62 2.10016 0.00000 0.00002 0.00013 0.00014 2.10030 A63 2.11053 0.00003 -0.00003 -0.00004 -0.00007 2.11045 A64 2.08032 -0.00002 -0.00003 -0.00032 -0.00035 2.07997 A65 2.09233 -0.00001 0.00006 0.00036 0.00042 2.09275 A66 2.10530 0.00031 0.00016 0.00030 0.00045 2.10575 A67 2.13625 -0.00038 -0.00014 -0.00036 -0.00050 2.13575 A68 2.04142 0.00007 -0.00002 -0.00008 -0.00010 2.04132 A69 2.09283 -0.00006 0.00006 0.00006 0.00012 2.09295 A70 2.08960 0.00006 -0.00010 0.00014 0.00004 2.08964 A71 2.10076 0.00000 0.00003 -0.00020 -0.00016 2.10059 A72 2.06952 -0.00006 0.00010 0.00016 0.00026 2.06978 A73 2.07509 -0.00003 0.00005 -0.00008 -0.00003 2.07506 A74 2.13858 0.00008 -0.00015 -0.00008 -0.00023 2.13835 A75 2.06225 -0.00009 0.00012 -0.00012 0.00000 2.06225 A76 2.10059 0.00008 -0.00016 -0.00012 -0.00028 2.10030 A77 2.12035 0.00001 0.00004 0.00023 0.00027 2.12062 A78 2.07991 0.00002 -0.00006 0.00010 0.00004 2.07995 A79 2.12027 -0.00001 0.00007 0.00013 0.00020 2.12047 A80 2.08300 -0.00001 -0.00001 -0.00023 -0.00025 2.08275 A81 2.07781 -0.00018 -0.00003 -0.00017 -0.00020 2.07762 A82 2.05377 0.00020 -0.00001 -0.00002 -0.00003 2.05374 A83 2.15138 -0.00002 0.00004 0.00010 0.00014 2.15153 A84 3.14782 -0.00058 -0.00146 -0.01227 -0.01373 3.13409 A85 3.13607 0.00038 0.00018 0.01222 0.01241 3.14848 D1 0.00020 -0.00004 -0.00027 -0.00091 -0.00118 -0.00099 D2 -3.13919 0.00003 0.00137 -0.00313 -0.00174 -3.14093 D3 0.00406 0.00004 0.00026 0.00077 0.00103 0.00509 D4 -3.11805 -0.00005 0.00006 0.00025 0.00031 -3.11774 D5 1.24425 -0.00012 -0.00276 -0.01200 -0.01476 1.22949 D6 -0.85619 0.00032 -0.00285 -0.01075 -0.01360 -0.86979 D7 -2.95079 -0.00004 -0.00285 -0.01288 -0.01573 -2.96652 D8 0.00808 0.00005 0.00026 0.00333 0.00360 0.01168 D9 3.05194 -0.00009 0.00015 -0.00453 -0.00439 3.04755 D10 -0.01050 -0.00002 -0.00024 -0.00254 -0.00279 -0.01328 D11 -3.13476 -0.00011 -0.00073 -0.00032 -0.00105 -3.13582 D12 -3.04626 0.00011 0.00000 0.00588 0.00587 -3.04039 D13 0.11266 0.00002 -0.00049 0.00810 0.00761 0.12026 D14 -1.34995 -0.00006 -0.00365 0.01852 0.01488 -1.33508 D15 2.79884 0.00004 -0.00389 0.02004 0.01615 2.81499 D16 0.76074 -0.00000 -0.00390 0.01925 0.01534 0.77608 D17 1.67440 -0.00019 -0.00385 0.00913 0.00528 1.67968 D18 -0.45999 -0.00009 -0.00409 0.01065 0.00655 -0.45344 D19 -2.49808 -0.00013 -0.00411 0.00985 0.00574 -2.49234 D20 -0.00345 -0.00007 -0.00022 -0.00322 -0.00344 -0.00689 D21 3.12821 -0.00002 -0.00010 -0.00082 -0.00092 3.12729 D22 -0.00251 0.00006 0.00008 0.00179 0.00187 -0.00064 D23 -3.13397 0.00001 -0.00004 -0.00066 -0.00070 -3.13467 D24 0.00766 -0.00002 0.00010 0.00052 0.00062 0.00829 D25 3.13093 0.00008 0.00062 -0.00182 -0.00121 3.12972 D26 -0.00442 0.00002 0.00020 0.00079 0.00098 -0.00344 D27 3.13496 -0.00005 -0.00150 0.00302 0.00153 3.13649 D28 0.00772 0.00002 0.00002 -0.00018 -0.00016 0.00756 D29 3.14088 0.00005 0.00037 -0.00078 -0.00040 3.14047 D30 1.20804 0.00021 -0.00498 0.01777 0.01280 1.22084 D31 -2.96233 0.00008 -0.00500 0.01528 0.01028 -2.95205 D32 -0.84287 0.00015 -0.00505 0.01710 0.01205 -0.83082 D33 -2.97274 0.00010 -0.00436 0.01635 0.01199 -2.96074 D34 -0.85993 -0.00004 -0.00438 0.01386 0.00948 -0.85045 D35 1.25953 0.00003 -0.00443 0.01568 0.01125 1.27078 D36 -0.89178 0.00012 -0.00436 0.01616 0.01181 -0.87998 D37 1.22103 -0.00002 -0.00438 0.01367 0.00929 1.23031 D38 -2.94270 0.00005 -0.00443 0.01549 0.01106 -2.93164 D39 -0.99868 0.00003 0.00110 0.00321 0.00432 -0.99436 D40 1.14083 0.00007 0.00097 0.00131 0.00228 1.14310 D41 -3.08410 -0.00005 0.00095 0.00189 0.00285 -3.08126 D42 -3.10638 0.00008 0.00096 0.00398 0.00495 -3.10143 D43 -0.96687 0.00012 0.00083 0.00208 0.00291 -0.96397 D44 1.09139 -0.00001 0.00081 0.00266 0.00347 1.09486 D45 1.05825 0.00019 0.00113 0.00448 0.00561 1.06387 D46 -3.08543 0.00023 0.00100 0.00257 0.00357 -3.08186 D47 -1.02717 0.00011 0.00098 0.00315 0.00414 -1.02303 D48 0.01578 0.00009 0.00016 -0.00444 -0.00427 0.01150 D49 -3.10278 0.00020 -0.00025 0.00279 0.00255 -3.10023 D50 2.09866 0.00030 0.00029 -0.00397 -0.00368 2.09498 D51 -1.01990 0.00041 -0.00012 0.00327 0.00314 -1.01676 D52 -2.07803 -0.00009 0.00026 -0.00365 -0.00339 -2.08142 D53 1.08660 0.00002 -0.00015 0.00359 0.00344 1.09003 D54 1.02236 -0.00011 -0.00039 -0.00362 -0.00400 1.01835 D55 3.11860 -0.00011 -0.00035 -0.00338 -0.00373 3.11487 D56 -1.07068 -0.00010 -0.00031 -0.00326 -0.00357 -1.07425 D57 -1.11624 0.00008 0.00026 -0.00186 -0.00159 -1.11784 D58 0.98000 0.00009 0.00030 -0.00162 -0.00132 0.97868 D59 3.07391 0.00009 0.00034 -0.00150 -0.00116 3.07274 D60 3.09321 0.00001 -0.00010 -0.00188 -0.00199 3.09122 D61 -1.09374 0.00001 -0.00007 -0.00165 -0.00171 -1.09545 D62 1.00017 0.00002 -0.00003 -0.00153 -0.00156 0.99861 D63 2.24022 0.00002 0.00015 0.01401 0.01416 2.25438 D64 -0.89896 0.00009 0.00197 0.01158 0.01355 -0.88540 D65 -1.89533 0.00006 -0.00035 0.01261 0.01226 -1.88307 D66 1.24867 0.00013 0.00147 0.01018 0.01166 1.26033 D67 0.18762 0.00013 0.00002 0.01283 0.01285 0.20047 D68 -2.95156 0.00020 0.00184 0.01040 0.01225 -2.93931 D69 -0.00747 -0.00004 -0.00022 -0.00051 -0.00073 -0.00820 D70 -3.13997 -0.00008 -0.00060 0.00013 -0.00047 -3.14044 D71 3.11254 0.00005 0.00000 0.00008 0.00009 3.11262 D72 -0.01996 0.00001 -0.00038 0.00072 0.00035 -0.01962 D73 3.01239 -0.00004 -0.00065 -0.00349 -0.00414 3.00825 D74 -0.12993 -0.00002 -0.00029 -0.00419 -0.00448 -0.13441 D75 -0.13875 0.00000 -0.00025 -0.00416 -0.00442 -0.14316 D76 3.00211 0.00003 0.00011 -0.00486 -0.00475 2.99736 D77 3.13682 0.00002 0.00032 -0.00159 -0.00127 3.13555 D78 -0.01523 0.00001 0.00024 -0.00215 -0.00191 -0.01714 D79 -0.00405 0.00000 -0.00004 -0.00090 -0.00094 -0.00499 D80 3.12709 -0.00001 -0.00012 -0.00146 -0.00158 3.12551 D81 -3.13849 -0.00002 -0.00039 0.00170 0.00131 -3.13718 D82 -0.00325 -0.00001 -0.00016 0.00141 0.00124 -0.00200 D83 0.00239 0.00000 -0.00004 0.00102 0.00098 0.00337 D84 3.13763 0.00001 0.00019 0.00073 0.00092 3.13855 D85 0.00290 0.00000 0.00008 0.00039 0.00047 0.00337 D86 3.13960 -0.00001 -0.00001 -0.00016 -0.00018 3.13942 D87 -3.12837 0.00002 0.00016 0.00094 0.00110 -3.12727 D88 0.00833 0.00000 0.00007 0.00039 0.00046 0.00878 D89 3.14009 -0.00002 -0.00002 -0.00074 -0.00076 3.13932 D90 -0.00003 -0.00001 -0.00005 0.00003 -0.00001 -0.00005 D91 0.00336 -0.00001 0.00008 -0.00020 -0.00012 0.00324 D92 -3.13676 0.00000 0.00005 0.00058 0.00063 -3.13613 D93 3.14146 0.00002 -0.00006 0.00086 0.00080 -3.14092 D94 0.00201 0.00001 -0.00013 0.00046 0.00033 0.00234 D95 -0.00160 0.00001 -0.00003 0.00008 0.00005 -0.00155 D96 -3.14106 0.00000 -0.00010 -0.00031 -0.00041 -3.14147 D97 0.00040 -0.00001 0.00007 -0.00062 -0.00054 -0.00014 D98 -3.13480 -0.00002 -0.00016 -0.00032 -0.00048 -3.13528 D99 3.13984 0.00000 0.00014 -0.00022 -0.00008 3.13977 D100 0.00464 -0.00001 -0.00009 0.00008 -0.00001 0.00463 D101 -3.12487 0.00004 -0.00006 0.00389 0.00383 -3.12103 D102 0.01511 0.00004 -0.00032 0.00384 0.00352 0.01863 D103 -0.00509 -0.00007 0.00032 -0.00296 -0.00264 -0.00773 D104 3.13488 -0.00007 0.00007 -0.00302 -0.00295 3.13193 D105 0.00579 0.00012 -0.00041 0.00054 0.00013 0.00593 D106 3.12431 -0.00005 -0.00007 -0.00401 -0.00407 3.12023 D107 -3.11356 0.00022 -0.00081 0.00752 0.00671 -3.10685 D108 0.00495 0.00006 -0.00047 0.00297 0.00251 0.00746 D109 -3.14112 0.00002 -0.00015 0.00134 0.00119 -3.13994 D110 0.00119 0.00003 -0.00002 0.00119 0.00117 0.00236 D111 0.00209 0.00002 0.00011 0.00139 0.00150 0.00360 D112 -3.13878 0.00003 0.00024 0.00124 0.00149 -3.13729 D113 -3.13770 0.00003 -0.00004 0.00064 0.00061 -3.13709 D114 -0.00005 -0.00001 0.00008 -0.00088 -0.00080 -0.00085 D115 0.00317 0.00002 -0.00017 0.00079 0.00062 0.00379 D116 3.14081 -0.00002 -0.00006 -0.00072 -0.00078 3.14003 D117 -0.00337 -0.00004 0.00004 -0.00086 -0.00082 -0.00419 D118 3.13360 -0.00007 0.00027 -0.00247 -0.00220 3.13140 D119 -3.14097 0.00000 -0.00008 0.00068 0.00060 -3.14037 D120 -0.00399 -0.00003 0.00015 -0.00093 -0.00078 -0.00477 D121 3.11811 -0.00017 0.00062 -0.00555 -0.00493 3.11318 D122 -0.00070 -0.00000 0.00029 -0.00106 -0.00078 -0.00148 D123 -0.01896 -0.00014 0.00040 -0.00398 -0.00359 -0.02255 D124 -3.13777 0.00003 0.00006 0.00051 0.00057 -3.13721 Item Value Threshold Converged? Maximum Force 0.000787 0.000002 NO RMS Force 0.000130 0.000001 NO Maximum Displacement 0.099261 0.000006 NO RMS Displacement 0.016975 0.000004 NO Predicted change in Energy=-2.177342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.879257 8.149624 6.750706 2 9 0 -1.808687 10.929300 2.977377 3 9 0 2.419517 9.350757 -0.037886 4 8 0 1.180050 8.330113 4.480514 5 7 0 1.076916 11.298225 4.942151 6 7 0 2.368572 11.067492 5.295108 7 7 0 2.192234 12.994283 4.096141 8 7 0 -0.466330 7.301013 6.530449 9 7 0 3.530289 3.920533 12.085143 10 6 0 2.984954 12.116199 4.766006 11 6 0 0.998297 12.439087 4.224893 12 6 0 0.031061 10.336692 5.211479 13 6 0 0.051399 9.136144 4.229005 14 6 0 -1.260120 8.301120 4.411891 15 6 0 -1.260638 7.073048 3.503345 16 6 0 -1.413159 7.887011 5.845470 17 6 0 -2.145225 7.420111 8.115099 18 6 0 -0.858366 7.031137 7.824469 19 6 0 2.788477 4.455048 11.356053 20 6 0 0.074464 6.373723 8.740923 21 6 0 -0.227298 6.225284 10.104365 22 6 0 0.655431 5.596650 10.964180 23 6 0 1.875105 5.100421 10.474967 24 6 0 2.189775 5.246195 9.115176 25 6 0 1.297195 5.875627 8.263929 26 6 0 0.172289 9.631550 2.797183 27 6 0 1.255935 9.253678 2.002500 28 6 0 1.363788 9.734244 0.706112 29 6 0 0.428144 10.593187 0.149145 30 6 0 -0.652582 10.983517 0.932475 31 6 0 -0.757555 10.501127 2.226703 32 1 0 4.052126 12.252216 4.876602 33 1 0 0.059958 12.818841 3.843763 34 1 0 1.019181 7.888241 5.333067 35 1 0 -2.105746 8.943543 4.148055 36 1 0 -2.697056 7.302987 9.036617 37 1 0 -1.159274 6.614695 10.501865 38 1 0 0.413033 5.489250 12.015969 39 1 0 3.131381 4.863276 8.736111 40 1 0 1.537554 5.983200 7.211831 41 1 0 2.009188 8.587506 2.403452 42 1 0 0.548157 10.948460 -0.867714 43 1 0 -1.410484 11.660240 0.554907 44 1 0 -0.922812 10.865127 5.154137 45 1 0 0.159979 9.968946 6.232187 46 1 0 -0.394011 6.442825 3.716154 47 1 0 -2.165595 6.480776 3.655455 48 1 0 -1.219615 7.370740 2.452432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.807362 0.000000 3 F 8.695098 5.427829 0.000000 4 O 4.654495 4.236478 4.795199 0.000000 5 N 5.369904 3.510435 5.513255 3.005567 0.000000 6 N 6.178384 4.779171 5.602732 3.093443 1.358746 7 N 7.499164 4.639306 5.515172 4.788187 2.199154 8 N 2.567269 5.252685 7.461407 2.823446 4.569683 9 N 9.350065 12.671973 13.330004 9.099363 10.558017 10 C 7.352668 5.252326 5.571784 4.204001 2.083439 11 C 6.309885 3.422706 5.452425 4.120927 1.349890 12 C 3.952523 2.954161 5.850866 2.425045 1.445994 13 C 3.990105 2.870871 4.884712 1.409538 2.496970 14 C 2.848616 3.044025 5.868730 2.441308 3.837390 15 C 3.784746 3.930354 5.592121 2.914109 5.038497 16 C 1.742947 4.199753 7.172575 2.963811 4.318894 17 C 1.712472 6.230879 9.541250 5.009568 5.957312 18 C 2.547151 6.292304 8.828465 4.126077 5.501010 19 C 8.184273 11.543487 12.406690 8.054577 9.533974 20 C 3.979856 7.584062 9.561877 4.816728 6.299706 21 C 4.688603 8.684613 10.937983 6.167546 7.354193 22 C 6.063420 9.914538 11.758010 7.055847 8.303641 23 C 6.765479 10.186266 11.352613 6.844522 8.346373 24 C 6.302039 9.271351 10.033880 5.657754 7.435029 25 C 4.990356 7.945674 9.069524 4.511369 6.362963 26 C 5.209452 2.375056 3.628567 2.354342 2.863049 27 C 6.392512 3.626293 2.350856 2.645616 3.585216 28 C 7.553249 4.080613 1.347279 4.031309 4.524639 29 C 7.777565 3.621503 2.354608 4.944454 4.887831 30 C 6.844037 2.349711 3.611828 4.794546 4.378094 31 C 5.522481 1.360781 4.067616 3.680663 3.372582 32 H 8.269680 6.301293 5.935998 4.877355 3.125103 33 H 6.236256 2.795143 5.715097 4.669983 2.133761 34 H 4.156422 4.774323 5.739951 0.973641 3.432804 35 H 2.828855 2.324212 6.177859 3.359059 4.037878 36 H 2.444459 7.117143 10.616934 6.070009 6.853426 37 H 4.402901 8.698016 11.462118 6.683694 7.605684 38 H 6.755720 10.780832 12.815328 8.089617 9.177354 39 H 7.132298 9.714110 9.880651 5.825526 7.747485 40 H 4.941078 7.320644 8.042182 3.618826 5.797683 41 H 6.556466 4.515480 2.590571 2.251201 3.829115 42 H 8.810277 4.509968 2.596778 5.988202 5.844352 43 H 7.271151 2.561483 4.511544 5.762899 5.056295 44 H 3.708189 2.350995 6.357797 3.361858 2.057043 45 H 3.579909 3.923228 6.693392 2.606660 2.066870 46 H 4.277630 4.761886 5.519496 2.573669 5.219349 47 H 3.588168 4.514038 6.549872 3.910770 5.947881 48 H 4.672925 3.644986 4.833781 3.285104 5.186318 6 7 8 9 10 6 N 0.000000 7 N 2.276212 0.000000 8 N 4.873305 6.738482 0.000000 9 N 9.926388 12.163366 7.632513 0.000000 10 C 1.326522 1.359469 6.181475 11.001641 0.000000 11 C 2.214562 1.322992 5.818979 11.864243 2.084195 12 C 2.450515 3.602421 3.347002 10.032894 3.477151 13 C 3.199371 4.414303 2.988710 10.051079 4.216023 14 C 4.647612 5.834744 2.473581 10.050690 5.718469 15 C 5.686578 6.880026 3.137874 10.321753 6.712134 16 C 4.971906 6.491783 1.307315 8.894051 6.196343 17 C 6.452140 8.126314 2.311707 7.760138 7.719353 18 C 5.753517 7.665879 1.378773 6.862179 7.069877 19 C 8.979744 11.224098 6.479178 1.169428 10.107451 20 C 6.258437 8.360069 2.457341 5.398581 7.566171 21 C 7.301676 9.368684 3.739947 4.832683 8.574352 22 C 8.062465 10.210617 4.880695 3.511514 9.292393 23 C 7.917095 10.153967 5.087647 2.593152 9.112911 24 C 6.965083 9.231662 4.237687 3.517821 8.169733 25 C 6.075953 8.297398 2.854243 4.838469 7.350424 26 C 3.622875 4.132245 4.447079 11.408685 4.238022 27 C 3.920351 4.387724 5.223161 11.630770 4.338260 28 C 4.883240 4.775613 6.572126 12.960529 4.978417 29 C 5.520069 4.945307 7.235988 14.021971 5.492928 30 C 5.307258 4.705841 6.703195 13.847893 5.404683 31 C 4.416849 4.290907 5.371012 12.604708 4.802384 32 H 2.100731 2.149181 6.904062 11.029611 1.081475 33 H 3.240884 2.154317 6.159682 12.615206 3.146402 34 H 3.453974 5.383094 1.996323 8.224287 4.696962 35 H 5.083937 5.906253 3.325866 10.954126 6.030160 36 H 7.336959 8.983558 3.355148 7.714553 8.584309 37 H 7.706064 9.641839 4.089419 5.635359 8.963328 38 H 8.950469 11.055078 5.843518 3.490407 10.153482 39 H 7.135452 9.408751 4.873503 3.501987 8.269707 40 H 5.496767 7.700092 2.493284 5.654623 6.759490 41 H 3.826377 4.724234 4.981501 10.854931 4.357230 42 H 6.427165 5.615001 8.310587 15.035337 6.248231 43 H 6.091151 5.224901 7.456633 14.739764 6.104190 44 H 3.300611 3.918695 3.847793 10.774801 4.121463 45 H 2.638712 4.224384 2.756644 9.066387 3.839383 46 H 5.613600 7.053698 2.943123 9.581340 6.686312 47 H 6.654706 7.849246 3.438878 10.490834 7.714887 48 H 5.884035 6.779877 4.147592 11.280720 6.749104 11 12 13 14 15 11 C 0.000000 12 C 2.515742 0.000000 13 C 3.435995 1.551446 0.000000 14 C 4.717858 2.539694 1.565502 0.000000 15 C 5.866668 3.903535 2.550370 1.527619 0.000000 16 C 5.400257 2.913529 2.513607 1.500018 2.484220 17 C 7.085588 4.655500 4.782432 3.908112 4.708633 18 C 6.756483 4.306447 4.264515 3.663325 4.340011 19 C 10.853712 8.941637 8.955394 8.910937 9.214895 20 C 7.618177 5.306975 5.290454 4.923057 5.450117 21 C 8.641852 6.396151 6.562822 6.146550 6.734980 22 C 9.610124 7.480068 7.632526 7.342751 7.843158 23 C 9.679268 7.650055 7.656697 7.538899 7.894786 24 C 8.779076 6.768460 6.601441 6.584469 6.836328 25 C 7.712467 5.551724 5.335128 5.221213 5.535294 26 C 3.256211 2.519126 1.519920 2.535572 3.016269 27 C 3.892588 3.601497 2.534175 3.611518 3.652508 28 C 4.453266 4.736817 3.806687 4.761464 4.668414 29 C 4.510449 5.084358 4.348582 5.125896 5.147234 30 C 3.960316 4.381281 3.843889 4.435165 4.719202 31 C 3.291120 3.091576 2.554760 3.141282 3.692510 32 H 3.128181 4.466581 5.112251 6.636798 7.545534 33 H 1.081644 2.834175 3.702802 4.740800 5.905421 34 H 4.683875 2.643119 1.926867 2.492840 3.034798 35 H 4.675448 2.763635 2.167238 1.094257 2.151421 36 H 7.949077 5.592644 5.833318 4.944607 5.721300 37 H 8.830573 6.577107 6.868202 6.319967 7.014246 38 H 10.456750 8.363294 8.606243 8.278167 8.818977 39 H 9.071606 7.210638 6.932366 7.057119 7.180164 40 H 7.133797 5.022332 4.587697 4.586872 4.771846 41 H 4.378838 3.854563 2.732505 3.847625 3.767640 42 H 5.325340 6.131740 5.432108 6.176771 6.115285 43 H 4.458433 5.051088 4.691179 5.116896 5.455096 44 H 2.651698 1.091972 2.189597 2.690509 4.149591 45 H 3.291443 1.092567 2.172116 2.848123 4.225040 46 H 6.176770 4.192718 2.777656 2.165053 1.092478 47 H 6.770225 4.702616 3.506423 2.169270 1.092187 48 H 5.809380 4.239505 2.808619 2.169499 1.093033 16 17 18 19 20 16 C 0.000000 17 C 2.430048 0.000000 18 C 2.226377 1.375417 0.000000 19 C 7.732958 6.605815 5.692784 0.000000 20 C 3.589806 2.532509 1.463644 4.229195 0.000000 21 C 4.722900 3.010520 2.499114 3.714211 1.404303 22 C 5.977124 4.391576 3.769233 2.450858 2.425745 23 C 6.325346 5.207013 4.269036 1.423752 2.805444 24 C 5.535884 4.951594 3.760732 2.450692 2.426092 25 C 4.152183 3.775955 2.484909 3.715266 1.403814 26 C 3.853455 6.208186 5.753087 10.338998 6.778721 27 C 4.874449 7.231440 6.580674 10.623770 7.422692 28 C 6.126720 8.518303 7.931946 11.971671 8.804183 29 C 6.569772 8.952490 8.558850 12.993949 9.578497 30 C 5.856991 8.155730 7.947530 12.771561 9.096738 31 C 4.512083 6.789072 6.586803 11.509755 7.756467 32 H 7.061378 8.499663 7.750001 10.216454 8.081550 33 H 5.522667 7.228654 7.084268 11.568594 8.094562 34 H 2.485726 4.239377 3.235258 7.154969 3.847043 35 H 2.115929 4.249688 4.327733 9.800778 5.696641 36 H 3.488968 1.080477 2.219005 6.601638 2.938076 37 H 4.833763 2.705077 2.726246 4.580224 2.163583 38 H 6.867262 5.048732 4.643548 2.673536 3.409230 39 H 6.176699 5.896238 4.631284 2.673636 3.409723 40 H 3.768042 4.055054 2.685876 4.590712 2.152037 41 H 4.904145 7.158552 6.327130 9.891085 6.986238 42 H 7.634531 10.019705 9.637311 14.021552 10.652629 43 H 6.498255 8.699140 8.635969 13.645909 9.857139 44 H 3.096378 4.704225 4.672719 9.660567 5.833721 45 H 2.637948 3.918659 3.493295 7.972834 4.384826 46 H 2.767367 4.834517 4.176121 8.511613 5.047034 47 H 2.709211 4.557543 4.403684 9.377933 5.557996 48 H 3.437542 5.738030 5.394869 10.190217 6.497215 21 22 23 24 25 21 C 0.000000 22 C 1.383356 0.000000 23 C 2.413040 1.404698 0.000000 24 C 2.789149 2.428137 1.403317 0.000000 25 C 2.415273 2.789453 2.413216 1.384740 0.000000 26 C 8.072003 9.122154 9.076293 7.951014 6.727383 27 C 8.775611 9.697740 9.455983 8.217185 7.114662 28 C 10.157338 11.083746 10.824245 9.567507 8.486104 29 C 10.891032 11.915621 11.785023 10.586943 9.426576 30 C 10.341431 11.461428 11.491700 10.390016 9.145621 31 C 8.978951 10.118989 10.204527 9.151618 7.878156 32 H 9.053556 9.638086 9.339662 8.397511 7.728164 33 H 9.096848 10.159477 10.336423 9.469366 8.323271 34 H 5.204269 6.090414 5.911318 4.759731 3.566210 35 H 6.811396 8.079935 8.405151 7.536190 6.158939 36 H 2.898488 4.226849 5.274922 5.302611 4.311432 37 H 1.085461 2.131503 3.391342 3.874509 3.404235 38 H 2.146160 1.084689 2.159520 3.410350 3.874124 39 H 3.874004 3.410638 2.158260 1.084868 2.147568 40 H 3.397066 3.873976 3.397248 2.142730 1.084553 41 H 8.359786 9.168639 8.793582 7.499613 6.496646 42 H 11.970640 12.986419 12.830306 11.613303 10.472897 43 H 11.051281 12.222442 12.338310 11.286276 10.011108 44 H 6.820310 8.000269 8.328950 7.546550 6.284452 45 H 5.399884 6.461749 6.681719 5.893731 4.709192 46 H 6.394087 7.372328 7.254825 6.103876 4.885094 47 H 6.738747 7.883992 8.046017 7.092390 5.796133 48 H 7.800566 8.894552 8.893408 7.780089 6.507164 26 27 28 29 30 26 C 0.000000 27 C 1.395921 0.000000 28 C 2.408899 1.386794 0.000000 29 C 2.828836 2.431964 1.386875 0.000000 30 C 2.446499 2.789217 2.382786 1.390659 0.000000 31 C 1.395070 2.379188 2.720367 2.393868 1.385187 32 H 5.122989 5.007033 5.564201 6.183403 6.268972 33 H 3.356601 4.187004 4.589070 4.328892 3.514502 34 H 3.191718 3.607374 4.993515 5.876998 5.633891 35 H 2.736357 4.000061 4.950742 5.013303 4.075921 36 H 7.251612 8.301212 9.581168 9.978950 9.132540 37 H 8.380728 9.221533 10.585566 11.203888 10.531693 38 H 10.109532 10.730841 12.117622 12.917891 12.416374 39 H 8.170895 8.254359 9.556757 10.671239 10.614728 40 H 5.887574 6.157309 7.511651 8.506721 8.320467 41 H 2.149244 1.082561 2.147676 3.406517 3.871648 42 H 3.912415 3.407545 2.148604 1.083800 2.164182 43 H 3.412997 3.872578 3.380667 2.164209 1.083941 44 H 2.876837 4.156503 5.127608 5.191241 4.231958 45 H 3.451557 4.427525 5.660543 6.120865 5.456790 46 H 3.366478 3.682367 4.794127 5.533985 5.332317 47 H 4.016181 4.704053 5.633846 5.994465 5.475263 48 H 2.677221 3.142649 3.912769 4.290036 3.960297 31 32 33 34 35 31 C 0.000000 32 H 5.763793 0.000000 33 H 2.941940 4.162359 0.000000 34 H 4.430966 5.333985 5.239175 0.000000 35 H 2.816963 7.028334 4.449809 3.504723 0.000000 36 H 7.769472 9.346232 8.061730 5.279131 5.190289 37 H 9.151177 9.517558 9.181954 5.751874 6.833026 38 H 11.059788 10.485765 10.983284 7.126272 8.954354 39 H 9.448893 8.386895 9.831568 5.019214 8.070088 40 H 7.108494 7.146813 7.762291 2.725370 5.605710 41 H 3.368687 4.870335 4.876289 3.170446 4.483646 42 H 3.388274 6.853812 5.092610 6.930836 6.018374 43 H 2.136530 6.990536 3.784326 6.554545 4.557910 44 H 2.954603 5.172142 2.549493 3.558820 2.470631 45 H 4.143548 4.711660 3.719741 2.424042 3.244775 46 H 4.338253 7.407010 6.393430 2.588580 3.061072 47 H 4.493009 8.570927 6.720091 3.864990 2.512262 48 H 3.172345 7.582656 5.766707 3.684844 2.476706 36 37 38 39 40 36 H 0.000000 37 H 2.232817 0.000000 38 H 4.673204 2.455868 0.000000 39 H 6.325596 4.959341 4.305661 0.000000 40 H 4.796207 4.300696 4.958657 2.473448 0.000000 41 H 8.233929 8.917142 10.224841 7.431808 5.488657 42 H 11.041587 12.286747 13.993231 11.659157 9.534765 43 H 9.621866 11.156281 13.143906 11.565438 9.232245 44 H 5.559715 6.835224 8.818689 8.080175 5.841294 45 H 4.809866 5.587627 7.320099 6.416130 4.329386 46 H 5.860991 6.830888 8.393304 6.334298 4.020193 47 H 5.469496 6.921268 8.805149 7.515805 5.158363 48 H 6.748252 8.085086 9.882650 8.043827 5.672665 41 42 43 44 45 41 H 0.000000 42 H 4.290599 0.000000 43 H 4.955096 2.523244 0.000000 44 H 4.620654 6.199466 4.692861 0.000000 45 H 4.470700 7.177654 6.128486 1.771375 0.000000 46 H 3.478248 6.496173 6.184506 4.680190 4.367019 47 H 4.840934 6.912576 6.083620 4.797196 4.920892 48 H 3.450810 5.191191 4.694342 4.426967 4.789624 46 47 48 46 H 0.000000 47 H 1.773030 0.000000 48 H 1.771903 1.770361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2421818 0.0695726 0.0646014 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7043028089 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.019284 -0.004488 0.003392 Rot= 1.000000 0.000147 0.000327 -0.000398 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= 39661488. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 3.13D-15 for 3415 3340. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 2422 2159. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28903518 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000182244 -0.000142496 -0.000104059 2 9 0.000168810 -0.000171332 -0.000014868 3 9 0.000443276 -0.000148189 -0.000260372 4 8 0.000899025 0.000405059 -0.000658476 5 7 0.000268480 0.000750130 -0.000295155 6 7 -0.000072560 -0.000324858 0.000615410 7 7 0.000111473 0.000181147 -0.000044614 8 7 -0.000152577 0.000074306 0.000024821 9 7 0.000120565 0.000308194 -0.000350834 10 6 -0.000330810 -0.000025926 -0.000441350 11 6 -0.000067837 -0.000490274 0.000423939 12 6 -0.000205499 -0.000333652 -0.000103091 13 6 -0.000524963 -0.000158538 -0.000152645 14 6 0.000550620 0.000486485 -0.000038232 15 6 -0.000082389 -0.000056684 -0.000070078 16 6 -0.000243195 0.000214675 0.000174943 17 6 0.000039496 -0.000038836 -0.000159179 18 6 0.000059602 -0.000100366 0.000237906 19 6 -0.000474506 -0.000455889 0.000516480 20 6 0.000045603 -0.000020508 -0.000056995 21 6 -0.000022055 -0.000007324 -0.000084410 22 6 0.000137813 -0.000017104 0.000107277 23 6 0.000304509 0.000148790 -0.000201597 24 6 0.000058090 0.000034577 0.000056207 25 6 -0.000182030 0.000033623 0.000013514 26 6 0.000165023 -0.000275414 0.000010951 27 6 -0.000029436 -0.000166079 -0.000082605 28 6 -0.000744260 0.000260033 0.000445942 29 6 0.000316881 -0.000099612 -0.000155528 30 6 -0.000026561 -0.000001516 0.000108877 31 6 -0.000275401 0.000174765 0.000139216 32 1 -0.000009631 -0.000026999 0.000038069 33 1 -0.000110666 0.000064541 -0.000157886 34 1 -0.000386756 -0.000248645 0.000312189 35 1 -0.000017622 0.000185328 -0.000019882 36 1 0.000000850 0.000084506 -0.000010213 37 1 0.000029178 -0.000045723 0.000013919 38 1 0.000001385 0.000012785 -0.000007227 39 1 -0.000029296 0.000015877 -0.000005371 40 1 0.000036544 -0.000036612 0.000013837 41 1 0.000002457 -0.000010989 0.000020267 42 1 -0.000071542 0.000002027 0.000023650 43 1 0.000001673 -0.000003191 -0.000028802 44 1 0.000115755 0.000046880 0.000151120 45 1 0.000058034 -0.000073983 0.000067628 46 1 -0.000009396 0.000000408 0.000031199 47 1 -0.000039369 -0.000018401 -0.000028061 48 1 -0.000009029 0.000015004 -0.000015829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000899025 RMS 0.000235443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647489 RMS 0.000145874 Search for a local minimum. Step number 24 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 DE= -6.26D-06 DEPred=-2.18D-05 R= 2.88D-01 Trust test= 2.88D-01 RLast= 6.82D-02 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00146 0.00305 0.00377 0.00626 0.00816 Eigenvalues --- 0.01072 0.01162 0.01200 0.01438 0.01634 Eigenvalues --- 0.01802 0.01839 0.01887 0.02032 0.02046 Eigenvalues --- 0.02063 0.02120 0.02132 0.02158 0.02172 Eigenvalues --- 0.02179 0.02189 0.02206 0.02208 0.02219 Eigenvalues --- 0.02229 0.02235 0.02241 0.02253 0.02262 Eigenvalues --- 0.02345 0.02439 0.02462 0.02538 0.02779 Eigenvalues --- 0.03310 0.03535 0.04479 0.04807 0.05036 Eigenvalues --- 0.05285 0.05577 0.05618 0.05903 0.06810 Eigenvalues --- 0.07565 0.08172 0.08614 0.09637 0.12490 Eigenvalues --- 0.15335 0.15663 0.15944 0.15979 0.15996 Eigenvalues --- 0.15999 0.16000 0.16002 0.16004 0.16005 Eigenvalues --- 0.16009 0.16046 0.16123 0.16692 0.17541 Eigenvalues --- 0.19329 0.19727 0.20434 0.22034 0.22296 Eigenvalues --- 0.22344 0.22779 0.23055 0.23541 0.23675 Eigenvalues --- 0.23866 0.24390 0.24705 0.24961 0.25003 Eigenvalues --- 0.25046 0.25107 0.25201 0.26011 0.26994 Eigenvalues --- 0.28677 0.29173 0.29605 0.30108 0.31244 Eigenvalues --- 0.32661 0.33456 0.34066 0.34449 0.34469 Eigenvalues --- 0.34530 0.34699 0.34761 0.35222 0.35288 Eigenvalues --- 0.35393 0.35437 0.35458 0.35499 0.35531 Eigenvalues --- 0.35748 0.35931 0.36036 0.36574 0.37490 Eigenvalues --- 0.38526 0.39273 0.41442 0.41669 0.42279 Eigenvalues --- 0.43228 0.44266 0.44899 0.45183 0.46238 Eigenvalues --- 0.46676 0.46874 0.47135 0.47323 0.47450 Eigenvalues --- 0.48033 0.48106 0.49681 0.49846 0.51246 Eigenvalues --- 0.52556 0.53530 0.55072 0.56492 0.59876 Eigenvalues --- 0.62162 0.63589 1.22018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 RFO step: Lambda=-2.85668855D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.63628 1.10149 -0.96192 -1.55037 0.52959 RFO-DIIS coefs: 1.24494 Iteration 1 RMS(Cart)= 0.00513065 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00001210 RMS(Int)= 0.00000669 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29369 -0.00025 -0.00024 -0.00044 -0.00069 3.29300 R2 3.23610 -0.00006 -0.00027 0.00008 -0.00018 3.23592 R3 2.57150 -0.00019 -0.00035 -0.00006 -0.00041 2.57109 R4 2.54599 0.00054 0.00077 0.00011 0.00088 2.54687 R5 2.66364 0.00026 0.00049 0.00026 0.00074 2.66438 R6 1.83991 0.00045 0.00035 0.00017 0.00052 1.84044 R7 2.56766 -0.00014 -0.00002 -0.00005 -0.00008 2.56758 R8 2.55092 -0.00041 -0.00018 -0.00026 -0.00044 2.55048 R9 2.73253 -0.00010 0.00085 -0.00030 0.00055 2.73308 R10 2.50676 0.00013 -0.00004 0.00006 0.00003 2.50679 R11 2.56902 -0.00002 0.00008 -0.00010 -0.00002 2.56900 R12 2.50009 -0.00001 0.00037 -0.00016 0.00021 2.50030 R13 2.47047 0.00007 0.00026 -0.00013 0.00012 2.47059 R14 2.60550 0.00014 0.00014 0.00001 0.00015 2.60565 R15 2.20990 -0.00028 0.00016 -0.00023 -0.00007 2.20983 R16 2.04369 -0.00001 -0.00005 0.00004 -0.00002 2.04368 R17 2.04401 0.00017 -0.00018 0.00020 0.00002 2.04403 R18 2.93181 -0.00001 0.00013 -0.00027 -0.00013 2.93168 R19 2.06353 -0.00009 -0.00027 0.00021 -0.00006 2.06347 R20 2.06465 0.00009 -0.00020 0.00016 -0.00004 2.06461 R21 2.95837 -0.00059 0.00110 -0.00233 -0.00123 2.95714 R22 2.87223 -0.00034 -0.00047 -0.00010 -0.00056 2.87167 R23 2.88678 0.00010 0.00001 0.00029 0.00030 2.88708 R24 2.83462 0.00017 0.00041 -0.00014 0.00027 2.83490 R25 2.06785 0.00013 -0.00028 0.00032 0.00004 2.06789 R26 2.06448 0.00000 0.00008 -0.00003 0.00006 2.06454 R27 2.06393 0.00004 -0.00009 0.00009 -0.00000 2.06393 R28 2.06553 0.00002 -0.00004 0.00008 0.00004 2.06557 R29 2.59916 -0.00006 -0.00006 0.00004 -0.00002 2.59914 R30 2.04180 -0.00002 -0.00002 -0.00001 -0.00002 2.04178 R31 2.76589 0.00003 -0.00002 -0.00002 -0.00004 2.76585 R32 2.69050 -0.00006 -0.00023 0.00013 -0.00010 2.69040 R33 2.65375 0.00001 0.00019 -0.00013 0.00006 2.65381 R34 2.65282 -0.00009 0.00023 -0.00023 -0.00000 2.65282 R35 2.61416 0.00005 0.00001 0.00002 0.00003 2.61419 R36 2.05122 -0.00003 -0.00012 0.00006 -0.00007 2.05116 R37 2.65450 -0.00010 0.00018 -0.00019 -0.00001 2.65449 R38 2.04977 -0.00001 -0.00006 0.00004 -0.00002 2.04975 R39 2.65189 -0.00002 0.00017 -0.00014 0.00003 2.65192 R40 2.61678 0.00007 -0.00001 0.00006 0.00004 2.61682 R41 2.05010 -0.00003 -0.00003 0.00001 -0.00003 2.05007 R42 2.04951 -0.00001 -0.00004 0.00001 -0.00003 2.04947 R43 2.63791 -0.00014 -0.00007 -0.00009 -0.00016 2.63775 R44 2.63630 -0.00005 0.00033 -0.00025 0.00008 2.63638 R45 2.62066 -0.00012 -0.00012 -0.00004 -0.00015 2.62051 R46 2.04574 0.00002 0.00015 -0.00015 -0.00000 2.04574 R47 2.62081 -0.00013 -0.00008 -0.00012 -0.00020 2.62061 R48 2.62796 0.00013 0.00003 0.00015 0.00018 2.62814 R49 2.04809 -0.00003 -0.00002 -0.00004 -0.00006 2.04802 R50 2.61762 -0.00000 0.00005 -0.00004 0.00002 2.61764 R51 2.04835 0.00001 -0.00006 0.00006 -0.00000 2.04835 A1 1.55986 0.00007 0.00021 -0.00008 0.00012 1.55998 A2 1.85820 -0.00046 -0.00028 -0.00131 -0.00159 1.85661 A3 1.91443 0.00039 0.00025 0.00033 0.00058 1.91501 A4 2.12499 -0.00018 0.00021 -0.00039 -0.00018 2.12481 A5 2.23806 -0.00021 -0.00022 0.00013 -0.00008 2.23797 A6 1.77609 -0.00041 -0.00042 -0.00028 -0.00071 1.77539 A7 1.77953 -0.00019 -0.00056 0.00010 -0.00046 1.77908 A8 1.95364 0.00010 -0.00002 0.00009 0.00006 1.95369 A9 2.02219 0.00024 0.00060 0.00005 0.00065 2.02284 A10 2.11432 -0.00016 -0.00035 -0.00016 -0.00051 2.11381 A11 2.14665 -0.00008 -0.00026 0.00011 -0.00016 2.14650 A12 1.93245 -0.00002 0.00014 -0.00017 -0.00004 1.93241 A13 2.13468 0.00007 0.00038 0.00058 0.00096 2.13564 A14 2.21588 -0.00005 -0.00053 -0.00038 -0.00091 2.21497 A15 1.96832 0.00018 0.00025 0.00065 0.00090 1.96921 A16 1.87573 -0.00016 -0.00081 0.00047 -0.00035 1.87538 A17 1.88860 -0.00002 0.00016 -0.00086 -0.00071 1.88790 A18 1.93122 0.00004 -0.00004 0.00057 0.00052 1.93175 A19 1.90668 -0.00005 0.00071 -0.00101 -0.00029 1.90639 A20 1.89127 -0.00000 -0.00029 0.00016 -0.00014 1.89113 A21 1.91772 -0.00000 0.00027 -0.00051 -0.00024 1.91748 A22 1.92299 0.00052 0.00065 0.00106 0.00171 1.92470 A23 1.86585 -0.00029 -0.00168 0.00178 0.00010 1.86595 A24 1.90476 -0.00056 0.00108 -0.00202 -0.00094 1.90382 A25 1.92344 0.00053 -0.00049 0.00129 0.00080 1.92424 A26 1.92894 -0.00017 0.00011 -0.00151 -0.00140 1.92754 A27 1.93864 0.00002 0.00025 0.00011 0.00037 1.93901 A28 1.92237 0.00010 0.00195 -0.00049 0.00147 1.92384 A29 1.88189 -0.00011 -0.00036 -0.00059 -0.00095 1.88093 A30 1.92456 0.00004 -0.00045 0.00021 -0.00022 1.92434 A31 1.90531 0.00002 -0.00071 0.00016 -0.00056 1.90475 A32 1.88985 -0.00009 -0.00074 0.00060 -0.00014 1.88970 A33 1.92584 -0.00003 0.00045 -0.00033 0.00012 1.92596 A34 1.93200 0.00004 -0.00038 0.00025 -0.00013 1.93186 A35 1.93143 -0.00001 0.00009 0.00008 0.00017 1.93160 A36 1.89370 -0.00000 -0.00019 0.00002 -0.00017 1.89353 A37 1.89086 0.00002 0.00023 -0.00009 0.00014 1.89100 A38 1.88882 -0.00002 -0.00019 0.00007 -0.00012 1.88870 A39 1.98736 -0.00007 -0.00016 0.00015 0.00001 1.98737 A40 2.14193 -0.00019 -0.00022 0.00032 0.00014 2.14208 A41 2.15389 0.00026 0.00027 -0.00047 -0.00015 2.15374 A42 1.93174 0.00007 -0.00003 0.00012 0.00009 1.93184 A43 2.10225 -0.00008 -0.00016 -0.00008 -0.00024 2.10200 A44 2.24901 0.00001 0.00019 -0.00001 0.00017 2.24919 A45 1.99214 -0.00018 -0.00001 -0.00027 -0.00028 1.99186 A46 2.08789 0.00015 0.00013 0.00023 0.00036 2.08825 A47 2.20312 0.00002 -0.00013 0.00006 -0.00008 2.20304 A48 2.11583 -0.00002 -0.00016 0.00001 -0.00015 2.11569 A49 2.09640 0.00009 0.00003 0.00015 0.00018 2.09658 A50 2.07095 -0.00006 0.00013 -0.00016 -0.00003 2.07092 A51 2.11107 0.00006 -0.00008 0.00010 0.00002 2.11109 A52 2.09685 0.00001 0.00021 -0.00003 0.00018 2.09703 A53 2.07521 -0.00006 -0.00012 -0.00007 -0.00020 2.07501 A54 2.09223 -0.00002 -0.00020 0.00013 -0.00007 2.09216 A55 2.10028 -0.00000 -0.00024 0.00006 -0.00018 2.10010 A56 2.09066 0.00002 0.00045 -0.00019 0.00025 2.09092 A57 2.09628 -0.00012 -0.00017 0.00010 -0.00007 2.09621 A58 2.09774 0.00013 -0.00026 0.00019 -0.00008 2.09766 A59 2.08917 -0.00001 0.00043 -0.00029 0.00014 2.08931 A60 2.09249 0.00002 -0.00036 0.00021 -0.00015 2.09234 A61 2.09039 0.00001 0.00046 -0.00019 0.00027 2.09066 A62 2.10030 -0.00002 -0.00010 -0.00003 -0.00012 2.10018 A63 2.11045 0.00002 0.00008 0.00001 0.00009 2.11054 A64 2.07997 0.00004 0.00026 0.00005 0.00031 2.08028 A65 2.09275 -0.00006 -0.00034 -0.00006 -0.00039 2.09235 A66 2.10575 0.00009 -0.00080 0.00116 0.00036 2.10611 A67 2.13575 -0.00022 0.00083 -0.00143 -0.00060 2.13515 A68 2.04132 0.00014 0.00000 0.00029 0.00030 2.04161 A69 2.09295 -0.00010 -0.00003 -0.00032 -0.00035 2.09259 A70 2.08964 0.00003 0.00012 0.00015 0.00026 2.08991 A71 2.10059 0.00007 -0.00008 0.00017 0.00009 2.10068 A72 2.06978 -0.00011 -0.00028 -0.00011 -0.00040 2.06938 A73 2.07506 -0.00002 0.00010 -0.00015 -0.00005 2.07501 A74 2.13835 0.00013 0.00019 0.00026 0.00045 2.13879 A75 2.06225 -0.00007 -0.00011 -0.00014 -0.00025 2.06201 A76 2.10030 0.00009 0.00033 0.00016 0.00049 2.10079 A77 2.12062 -0.00003 -0.00022 -0.00002 -0.00024 2.12038 A78 2.07995 -0.00003 0.00008 -0.00002 0.00007 2.08001 A79 2.12047 -0.00002 -0.00025 0.00006 -0.00019 2.12028 A80 2.08275 0.00004 0.00017 -0.00004 0.00013 2.08288 A81 2.07762 -0.00014 0.00037 -0.00061 -0.00023 2.07739 A82 2.05374 0.00022 -0.00021 0.00067 0.00046 2.05420 A83 2.15153 -0.00008 -0.00013 -0.00007 -0.00020 2.15133 A84 3.13409 0.00065 0.00352 0.00264 0.00616 3.14024 A85 3.14848 -0.00045 -0.00958 0.00250 -0.00707 3.14140 D1 -0.00099 0.00003 0.00042 0.00054 0.00097 -0.00002 D2 -3.14093 0.00003 -0.00206 0.00125 -0.00077 3.14148 D3 0.00509 -0.00001 -0.00029 -0.00026 -0.00054 0.00455 D4 -3.11774 -0.00006 -0.00006 -0.00163 -0.00168 -3.11942 D5 1.22949 -0.00015 0.00772 0.00100 0.00872 1.23821 D6 -0.86979 0.00021 0.00579 0.00316 0.00894 -0.86084 D7 -2.96652 0.00031 0.00629 0.00331 0.00960 -2.95692 D8 0.01168 -0.00012 -0.00135 -0.00155 -0.00289 0.00879 D9 3.04755 -0.00015 0.00101 -0.00095 0.00004 3.04758 D10 -0.01328 0.00008 0.00069 0.00132 0.00201 -0.01127 D11 -3.13582 -0.00003 0.00157 -0.00036 0.00122 -3.13460 D12 -3.04039 0.00011 -0.00185 0.00071 -0.00116 -3.04155 D13 0.12026 -0.00000 -0.00098 -0.00097 -0.00196 0.11831 D14 -1.33508 -0.00008 -0.00160 0.00074 -0.00084 -1.33592 D15 2.81499 -0.00013 -0.00111 -0.00072 -0.00183 2.81316 D16 0.77608 -0.00003 -0.00041 -0.00071 -0.00112 0.77496 D17 1.67968 -0.00007 0.00124 0.00147 0.00272 1.68240 D18 -0.45344 -0.00013 0.00173 0.00000 0.00173 -0.45171 D19 -2.49234 -0.00003 0.00243 0.00002 0.00244 -2.48991 D20 -0.00689 0.00013 0.00164 0.00137 0.00300 -0.00389 D21 3.12729 0.00001 0.00047 0.00007 0.00054 3.12783 D22 -0.00064 -0.00008 -0.00125 -0.00062 -0.00187 -0.00251 D23 -3.13467 0.00004 -0.00006 0.00070 0.00064 -3.13403 D24 0.00829 -0.00000 0.00028 -0.00044 -0.00016 0.00812 D25 3.12972 0.00011 -0.00064 0.00135 0.00070 3.13042 D26 -0.00344 -0.00004 -0.00044 -0.00067 -0.00111 -0.00454 D27 3.13649 -0.00003 0.00198 -0.00138 0.00064 3.13714 D28 0.00756 0.00003 0.00021 0.00046 0.00068 0.00824 D29 3.14047 0.00007 -0.00081 0.00195 0.00115 -3.14157 D30 1.22084 -0.00003 0.00299 0.00005 0.00305 1.22389 D31 -2.95205 0.00025 0.00466 -0.00024 0.00442 -2.94763 D32 -0.83082 0.00001 0.00517 -0.00260 0.00258 -0.82824 D33 -2.96074 -0.00009 0.00208 0.00150 0.00358 -2.95716 D34 -0.85045 0.00020 0.00375 0.00121 0.00496 -0.84549 D35 1.27078 -0.00005 0.00426 -0.00114 0.00312 1.27390 D36 -0.87998 -0.00010 0.00214 0.00142 0.00355 -0.87642 D37 1.23031 0.00019 0.00381 0.00113 0.00493 1.23524 D38 -2.93164 -0.00005 0.00432 -0.00123 0.00309 -2.92855 D39 -0.99436 0.00005 -0.00207 0.00023 -0.00183 -0.99619 D40 1.14310 0.00019 -0.00109 0.00024 -0.00085 1.14225 D41 -3.08126 0.00008 -0.00111 0.00035 -0.00076 -3.08202 D42 -3.10143 0.00009 -0.00350 0.00149 -0.00201 -3.10344 D43 -0.96397 0.00022 -0.00252 0.00150 -0.00103 -0.96500 D44 1.09486 0.00011 -0.00255 0.00161 -0.00094 1.09392 D45 1.06387 -0.00010 -0.00367 0.00216 -0.00150 1.06236 D46 -3.08186 0.00004 -0.00269 0.00217 -0.00053 -3.08238 D47 -1.02303 -0.00007 -0.00271 0.00227 -0.00044 -1.02347 D48 0.01150 0.00013 -0.00013 0.00009 -0.00004 0.01146 D49 -3.10023 0.00009 -0.00112 -0.00102 -0.00214 -3.10237 D50 2.09498 0.00025 -0.00106 0.00124 0.00018 2.09516 D51 -1.01676 0.00020 -0.00205 0.00014 -0.00192 -1.01867 D52 -2.08142 -0.00022 0.00004 -0.00142 -0.00138 -2.08280 D53 1.09003 -0.00026 -0.00095 -0.00252 -0.00348 1.08656 D54 1.01835 0.00010 0.00203 0.00053 0.00256 1.02091 D55 3.11487 0.00011 0.00183 0.00050 0.00233 3.11720 D56 -1.07425 0.00010 0.00140 0.00080 0.00220 -1.07205 D57 -1.11784 -0.00007 -0.00032 0.00092 0.00060 -1.11724 D58 0.97868 -0.00007 -0.00052 0.00089 0.00037 0.97905 D59 3.07274 -0.00007 -0.00095 0.00120 0.00024 3.07299 D60 3.09122 -0.00000 0.00129 -0.00003 0.00125 3.09247 D61 -1.09545 0.00000 0.00109 -0.00006 0.00103 -1.09442 D62 0.99861 -0.00001 0.00066 0.00024 0.00090 0.99951 D63 2.25438 -0.00002 0.00002 0.00121 0.00123 2.25561 D64 -0.88540 -0.00003 -0.00266 0.00199 -0.00067 -0.88608 D65 -1.88307 0.00011 0.00136 0.00117 0.00254 -1.88054 D66 1.26033 0.00010 -0.00132 0.00195 0.00063 1.26096 D67 0.20047 0.00011 -0.00022 0.00185 0.00164 0.20211 D68 -2.93931 0.00010 -0.00290 0.00263 -0.00027 -2.93958 D69 -0.00820 -0.00000 0.00011 -0.00005 0.00005 -0.00815 D70 -3.14044 -0.00005 0.00121 -0.00166 -0.00045 -3.14089 D71 3.11262 0.00005 -0.00016 0.00147 0.00131 3.11393 D72 -0.01962 0.00001 0.00094 -0.00013 0.00081 -0.01881 D73 3.00825 -0.00003 0.00098 -0.00172 -0.00074 3.00751 D74 -0.13441 -0.00001 0.00054 -0.00081 -0.00027 -0.13468 D75 -0.14316 0.00001 -0.00018 -0.00004 -0.00022 -0.14338 D76 2.99736 0.00003 -0.00062 0.00087 0.00025 2.99761 D77 3.13555 0.00004 -0.00030 0.00097 0.00067 3.13621 D78 -0.01714 0.00003 0.00006 0.00049 0.00055 -0.01659 D79 -0.00499 0.00002 0.00013 0.00008 0.00021 -0.00479 D80 3.12551 0.00001 0.00049 -0.00041 0.00009 3.12559 D81 -3.13718 -0.00004 0.00032 -0.00098 -0.00066 -3.13785 D82 -0.00200 -0.00003 0.00006 -0.00050 -0.00044 -0.00245 D83 0.00337 -0.00002 -0.00011 -0.00010 -0.00020 0.00316 D84 3.13855 -0.00001 -0.00037 0.00038 0.00001 3.13856 D85 0.00337 -0.00002 -0.00016 -0.00002 -0.00018 0.00319 D86 3.13942 -0.00000 0.00006 -0.00013 -0.00008 3.13934 D87 -3.12727 -0.00001 -0.00053 0.00046 -0.00006 -3.12733 D88 0.00878 0.00001 -0.00030 0.00035 0.00004 0.00883 D89 3.13932 0.00003 0.00026 0.00005 0.00032 3.13964 D90 -0.00005 0.00001 0.00017 -0.00002 0.00015 0.00010 D91 0.00324 0.00002 0.00005 0.00017 0.00021 0.00345 D92 -3.13613 0.00000 -0.00005 0.00009 0.00004 -3.13609 D93 -3.14092 -0.00003 -0.00024 -0.00007 -0.00031 -3.14123 D94 0.00234 -0.00002 0.00007 -0.00019 -0.00012 0.00223 D95 -0.00155 -0.00001 -0.00015 0.00000 -0.00014 -0.00170 D96 -3.14147 0.00000 0.00016 -0.00011 0.00005 -3.14142 D97 -0.00014 0.00001 0.00012 0.00006 0.00018 0.00003 D98 -3.13528 0.00000 0.00038 -0.00043 -0.00005 -3.13533 D99 3.13977 0.00000 -0.00020 0.00017 -0.00002 3.13974 D100 0.00463 -0.00001 0.00007 -0.00032 -0.00025 0.00439 D101 -3.12103 -0.00001 -0.00059 0.00028 -0.00031 -3.12134 D102 0.01863 -0.00002 0.00011 -0.00054 -0.00043 0.01820 D103 -0.00773 0.00003 0.00036 0.00130 0.00166 -0.00607 D104 3.13193 0.00001 0.00106 0.00048 0.00154 3.13347 D105 0.00593 -0.00001 -0.00116 0.00043 -0.00073 0.00519 D106 3.12023 0.00002 0.00066 0.00003 0.00068 3.12091 D107 -3.10685 -0.00005 -0.00211 -0.00065 -0.00276 -3.10961 D108 0.00746 -0.00003 -0.00029 -0.00106 -0.00134 0.00611 D109 -3.13994 -0.00003 -0.00010 -0.00088 -0.00098 -3.14092 D110 0.00236 -0.00002 -0.00019 -0.00063 -0.00082 0.00154 D111 0.00360 -0.00001 -0.00081 -0.00005 -0.00086 0.00274 D112 -3.13729 0.00000 -0.00090 0.00020 -0.00070 -3.13799 D113 -3.13709 0.00001 -0.00016 -0.00013 -0.00029 -3.13738 D114 -0.00085 0.00003 0.00010 0.00052 0.00062 -0.00023 D115 0.00379 -0.00001 -0.00008 -0.00037 -0.00045 0.00334 D116 3.14003 0.00001 0.00018 0.00027 0.00046 3.14049 D117 -0.00419 0.00001 0.00016 0.00064 0.00079 -0.00340 D118 3.13140 0.00002 0.00048 0.00067 0.00115 3.13256 D119 -3.14037 -0.00001 -0.00011 -0.00002 -0.00013 -3.14050 D120 -0.00477 0.00000 0.00022 0.00002 0.00023 -0.00454 D121 3.11318 0.00003 0.00183 -0.00033 0.00150 3.11468 D122 -0.00148 0.00001 0.00003 0.00008 0.00011 -0.00136 D123 -0.02255 0.00001 0.00151 -0.00036 0.00115 -0.02140 D124 -3.13721 -0.00001 -0.00029 0.00005 -0.00024 -3.13744 Item Value Threshold Converged? Maximum Force 0.000647 0.000002 NO RMS Force 0.000146 0.000001 NO Maximum Displacement 0.024857 0.000006 NO RMS Displacement 0.005130 0.000004 NO Predicted change in Energy=-1.178361D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.876629 8.152032 6.751050 2 9 0 -1.809022 10.923069 2.978121 3 9 0 2.418902 9.349025 -0.040120 4 8 0 1.185658 8.331764 4.481286 5 7 0 1.078911 11.302932 4.939809 6 7 0 2.371850 11.075940 5.290330 7 7 0 2.186435 13.003840 4.093638 8 7 0 -0.464859 7.300732 6.531602 9 7 0 3.531338 3.918103 12.084127 10 6 0 2.983478 12.126430 4.759217 11 6 0 0.994468 12.444858 4.225350 12 6 0 0.036207 10.338299 5.211829 13 6 0 0.056202 9.137392 4.229896 14 6 0 -1.255778 8.304495 4.413601 15 6 0 -1.259720 7.076923 3.504117 16 6 0 -1.410273 7.889487 5.846915 17 6 0 -2.144588 7.420151 8.115125 18 6 0 -0.858011 7.029794 7.825147 19 6 0 2.783240 4.448815 11.358753 20 6 0 0.073290 6.370685 8.741906 21 6 0 -0.229775 6.222129 10.105081 22 6 0 0.651729 5.592608 10.965530 23 6 0 1.871333 5.095415 10.477135 24 6 0 2.187386 5.241203 9.117649 25 6 0 1.295955 5.871549 8.265835 26 6 0 0.175267 9.631004 2.797618 27 6 0 1.257889 9.252834 2.001832 28 6 0 1.363059 9.732040 0.704807 29 6 0 0.425666 10.588855 0.147770 30 6 0 -0.654936 10.978192 0.931933 31 6 0 -0.757316 10.497664 2.227070 32 1 0 4.050539 12.265370 4.867130 33 1 0 0.054280 12.823083 3.847238 34 1 0 1.020493 7.884687 5.330614 35 1 0 -2.100062 8.948841 4.150076 36 1 0 -2.697112 7.303816 9.036312 37 1 0 -1.161671 6.612165 10.502057 38 1 0 0.408186 5.485291 12.017052 39 1 0 3.128874 4.857544 8.739085 40 1 0 1.537625 5.979044 7.214048 41 1 0 2.012371 8.587754 2.402286 42 1 0 0.543347 10.942812 -0.869784 43 1 0 -1.414808 11.652492 0.553989 44 1 0 -0.918993 10.864631 5.157943 45 1 0 0.169581 9.971079 6.232131 46 1 0 -0.395306 6.443631 3.716963 47 1 0 -2.166639 6.487477 3.655509 48 1 0 -1.217421 7.375035 2.453353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.801398 0.000000 3 F 8.694563 5.427959 0.000000 4 O 4.656856 4.235856 4.795709 0.000000 5 N 5.371690 3.511791 5.514800 3.008235 0.000000 6 N 6.182998 4.780101 5.603405 3.097113 1.358705 7 N 7.499099 4.640869 5.522650 4.793758 2.199023 8 N 2.567003 5.249317 7.463184 2.826841 4.575439 9 N 9.350396 12.669189 13.331534 9.098671 10.563682 10 C 7.355548 5.252469 5.573720 4.208193 2.082819 11 C 6.308161 3.425051 5.459618 4.125481 1.349658 12 C 3.953932 2.955719 5.851398 2.425101 1.446286 13 C 3.991071 2.869607 4.884688 1.409931 2.497894 14 C 2.848521 3.037040 5.867703 2.442526 3.836443 15 C 3.783229 3.920618 5.590735 2.917080 5.038805 16 C 1.742581 4.194234 7.172866 2.966380 4.320936 17 C 1.712376 6.226704 9.542222 5.012620 5.962345 18 C 2.547140 6.289330 8.830596 4.129542 5.507863 19 C 8.184061 11.542956 12.412861 8.057860 9.543924 20 C 3.979789 7.582118 9.565374 4.820381 6.308270 21 C 4.688271 8.682535 10.941575 6.170987 7.362557 22 C 6.063151 9.913012 11.762564 7.059283 8.312617 23 C 6.765335 10.185370 11.358066 6.847941 8.356026 24 C 6.302218 9.270851 10.039548 5.661350 7.444973 25 C 4.990555 7.944725 9.074290 4.515267 6.372557 26 C 5.208748 2.374745 3.628521 2.354497 2.863721 27 C 6.392266 3.626124 2.350909 2.645993 3.587010 28 C 7.551717 4.080271 1.347746 4.031630 4.525891 29 C 7.774739 3.621660 2.354882 4.944837 4.888791 30 C 6.839972 2.349860 3.612139 4.794713 4.378899 31 C 5.519046 1.360564 4.067908 3.680729 3.373298 32 H 8.273715 6.301157 5.937038 4.881565 3.124443 33 H 6.232260 2.799520 5.724689 4.674823 2.134113 34 H 4.156522 4.772017 5.739740 0.973917 3.441009 35 H 2.828962 2.314251 6.175672 3.359530 4.033769 36 H 2.444202 7.112621 10.617820 6.072960 6.858033 37 H 4.402536 8.695548 11.465095 6.687051 7.613285 38 H 6.755168 10.779041 12.819783 8.092876 9.185978 39 H 7.132461 9.714016 9.886956 5.828820 7.757568 40 H 4.941849 7.320280 8.047135 3.623142 5.807440 41 H 6.557737 4.515344 2.590396 2.251938 3.831783 42 H 8.806918 4.510034 2.597345 5.988663 5.845331 43 H 7.265927 2.562007 4.511790 5.763099 5.057296 44 H 3.705201 2.355247 6.360697 3.361969 2.057015 45 H 3.585749 3.925523 6.692348 2.604846 2.066594 46 H 4.275661 4.754981 5.520575 2.578504 5.223166 47 H 3.585694 4.501247 6.547772 3.914231 5.947406 48 H 4.671926 3.635096 4.830827 3.286736 5.184977 6 7 8 9 10 6 N 0.000000 7 N 2.276674 0.000000 8 N 4.882610 6.745256 0.000000 9 N 9.936535 12.174042 7.631664 0.000000 10 C 1.326536 1.359456 6.190294 11.015039 0.000000 11 C 2.214791 1.323101 5.823269 11.870199 2.083884 12 C 2.450613 3.602629 3.349580 10.033113 3.476877 13 C 3.200737 4.416546 2.990431 10.050199 4.217046 14 C 4.648575 5.833957 2.473666 10.049572 5.718210 15 C 5.689551 6.881269 3.138082 10.322255 6.713979 16 C 4.976719 6.493604 1.307378 8.893494 6.199986 17 C 6.460841 8.130663 2.311556 7.761022 7.727110 18 C 5.764426 7.673463 1.378853 6.862064 7.080443 19 C 8.995209 11.239507 6.479580 1.169391 10.126191 20 C 6.271857 8.370813 2.457648 5.398491 7.580211 21 C 7.315037 9.379078 3.740106 4.834370 8.588599 22 C 8.076735 10.222748 4.881001 3.513884 9.308394 23 C 7.932222 10.168160 5.088068 2.593088 9.130532 24 C 6.980441 9.246578 4.238360 3.515224 8.187554 25 C 6.090720 8.310822 2.854925 4.836553 7.366657 26 C 3.623042 4.135273 4.447761 11.407880 4.238050 27 C 3.921587 4.394075 5.224690 11.631019 4.340320 28 C 4.883723 4.781924 6.572982 12.961182 4.979669 29 C 5.520037 4.949983 7.235890 14.022152 5.492902 30 C 5.307223 4.708824 6.701951 13.847064 5.404129 31 C 4.416972 4.293095 5.369815 12.603363 4.801894 32 H 2.100437 2.149072 6.914255 11.046786 1.081466 33 H 3.241319 2.153943 6.162116 12.618833 3.145986 34 H 3.465817 5.394002 1.997411 8.224845 4.708735 35 H 5.081607 5.900869 3.325932 10.953090 6.025820 36 H 7.345453 8.987176 3.355076 7.716594 8.591871 37 H 7.718365 9.650448 4.089521 5.637842 8.976057 38 H 8.964382 11.066672 5.843646 3.494947 10.169220 39 H 7.150905 9.424993 4.874122 3.497690 8.288376 40 H 5.511350 7.713991 2.494500 5.651552 6.775473 41 H 3.828980 4.732101 4.984410 10.855917 4.361238 42 H 6.427142 5.619888 8.310340 15.035905 6.248267 43 H 6.091314 5.227256 7.454668 14.738698 6.103562 44 H 3.300277 3.918245 3.846369 10.771802 4.120728 45 H 2.637745 4.223564 2.760969 9.065638 3.838363 46 H 5.620580 7.060000 2.943069 9.581559 6.693031 47 H 6.657667 7.848834 3.439382 10.493342 7.716195 48 H 5.884557 6.779397 4.147769 11.280643 6.748356 11 12 13 14 15 11 C 0.000000 12 C 2.515748 0.000000 13 C 3.437978 1.551377 0.000000 14 C 4.716105 2.538258 1.564850 0.000000 15 C 5.866537 3.902855 2.550282 1.527779 0.000000 16 C 5.400338 2.914159 2.514471 1.500163 2.484276 17 C 7.087432 4.658388 4.784077 3.908110 4.707673 18 C 6.761149 4.309904 4.266567 3.663568 4.339918 19 C 10.863785 8.945216 8.957684 8.911513 9.216712 20 C 7.625183 5.310818 5.292749 4.923440 5.450699 21 C 8.648257 6.399806 6.564933 6.146696 6.735293 22 C 9.617734 7.483684 7.634718 7.343071 7.844075 23 C 9.688550 7.653690 7.658999 7.539460 7.896381 24 C 8.789214 6.772252 6.603966 6.585378 6.838431 25 C 7.721710 5.555698 5.337746 5.222095 5.536999 26 C 3.259951 2.519528 1.519622 2.533559 3.013579 27 C 3.899030 3.602058 2.534097 3.610332 3.651000 28 C 4.459761 4.737229 3.806276 4.759343 4.665271 29 C 4.516076 5.085189 4.348218 5.122780 5.141912 30 C 3.964624 4.382311 3.843283 4.430765 4.711878 31 C 3.294455 3.092550 2.554107 3.136778 3.685747 32 H 3.127886 4.466238 5.113223 6.637110 7.548287 33 H 1.081654 2.834887 3.705502 4.738634 5.904462 34 H 4.692275 2.646346 1.926320 2.489691 3.031162 35 H 4.669466 2.760717 2.165963 1.094278 2.151166 36 H 7.950058 5.595158 5.834756 4.944519 5.720381 37 H 8.835513 6.580692 6.870225 6.319979 7.014041 38 H 10.463743 8.366668 8.608225 8.278234 8.819596 39 H 9.082776 7.214208 6.934782 7.058077 7.182638 40 H 7.143814 5.026554 4.590745 4.588390 4.774313 41 H 4.385993 3.855277 2.732921 3.847911 3.768716 42 H 5.331046 6.132589 5.431721 6.173470 6.109596 43 H 4.462213 5.052526 4.690617 5.111847 5.446387 44 H 2.651071 1.091941 2.189893 2.687334 4.147043 45 H 3.290469 1.092545 2.171827 2.848895 4.226239 46 H 6.180990 4.193956 2.779084 2.165301 1.092508 47 H 6.768139 4.701436 3.506137 2.169315 1.092186 48 H 5.808230 4.238126 2.807868 2.169779 1.093053 16 17 18 19 20 16 C 0.000000 17 C 2.429870 0.000000 18 C 2.226538 1.375408 0.000000 19 C 7.733314 6.605562 5.692673 0.000000 20 C 3.590083 2.532433 1.463623 4.229102 0.000000 21 C 4.722884 3.010264 2.499020 3.714107 1.404337 22 C 5.977268 4.391368 3.769194 2.450760 2.425799 23 C 6.325718 5.206833 4.268978 1.423698 2.805404 24 C 5.536629 4.951653 3.760859 2.450606 2.426173 25 C 4.152942 3.776006 2.485017 3.715148 1.403813 26 C 3.852925 6.208500 5.754130 10.341646 6.780460 27 C 4.874676 7.232421 6.582548 10.628135 7.425540 28 C 6.125981 8.518288 7.933129 11.976475 8.806655 29 C 6.567915 8.951292 8.559023 12.997861 9.579995 30 C 5.853860 8.153341 7.946540 12.773895 9.096984 31 C 4.509126 6.787106 6.585950 11.511375 7.756607 32 H 7.066032 8.509125 7.762409 10.239421 8.098130 33 H 5.521231 7.227831 7.086483 11.575769 8.098862 34 H 2.484998 4.241112 3.237641 7.158977 3.850495 35 H 2.115964 4.249763 4.328000 9.801117 5.696951 36 H 3.488728 1.080464 2.219076 6.601440 2.938117 37 H 4.833601 2.704887 2.726255 4.579993 2.163694 38 H 6.867136 5.048305 4.643362 2.673672 3.409203 39 H 6.177474 5.896243 4.631329 2.673796 3.409721 40 H 3.769476 4.055541 2.686370 4.590396 2.152210 41 H 4.905867 7.161014 6.330383 9.896633 6.990437 42 H 7.632396 10.018120 9.637290 14.025913 10.654102 43 H 6.494250 8.695749 8.634182 13.647691 9.856668 44 H 3.093140 4.702280 4.671581 9.660189 5.833092 45 H 2.641468 3.925337 3.499258 7.975517 4.389884 46 H 2.767192 4.832950 4.175507 8.513484 5.047272 47 H 2.709240 4.556154 4.403691 9.380693 5.558988 48 H 3.437749 5.737363 5.394863 10.191869 6.497734 21 22 23 24 25 21 C 0.000000 22 C 1.383372 0.000000 23 C 2.412998 1.404694 0.000000 24 C 2.789248 2.428249 1.403334 0.000000 25 C 2.415281 2.789478 2.413149 1.384764 0.000000 26 C 8.073630 9.124169 9.078722 7.953727 6.729848 27 C 8.778437 9.701163 9.459978 8.221435 7.118446 28 C 10.159810 11.087080 10.828436 9.571993 8.489820 29 C 10.892472 11.917950 11.788283 10.590551 9.429388 30 C 10.341544 11.462328 11.493475 10.392198 9.147126 31 C 8.978951 10.119569 10.205766 9.153236 7.879312 32 H 9.070721 9.657543 9.361054 8.418858 7.747250 33 H 9.100213 10.163995 10.342826 9.476934 8.330041 34 H 5.207956 6.094415 5.915289 4.763536 3.569892 35 H 6.811389 8.080042 8.405507 7.536947 6.159719 36 H 2.898286 4.226683 5.274816 5.302764 4.311567 37 H 1.085426 2.131367 3.391204 3.874572 3.404281 38 H 2.146057 1.084679 2.159664 3.410524 3.874140 39 H 3.874088 3.410811 2.158428 1.084853 2.147502 40 H 3.397184 3.873985 3.397042 2.142497 1.084534 41 H 8.363997 9.173407 8.798835 7.505073 6.501710 42 H 11.972060 12.988884 12.833868 11.617230 10.475861 43 H 11.050633 12.222641 12.339481 11.287900 10.011998 44 H 6.819238 7.999341 8.328479 7.546641 6.284573 45 H 5.404984 6.465953 6.684917 5.896565 4.712836 46 H 6.394100 7.373076 7.256394 6.106025 4.886705 47 H 6.739349 7.885455 8.048455 7.095470 5.798623 48 H 7.800870 8.895388 8.894838 7.781952 6.508647 26 27 28 29 30 26 C 0.000000 27 C 1.395836 0.000000 28 C 2.408509 1.386714 0.000000 29 C 2.828758 2.432097 1.386769 0.000000 30 C 2.446412 2.789345 2.382601 1.390754 0.000000 31 C 1.395111 2.379367 2.720194 2.394003 1.385196 32 H 5.122548 5.008413 5.564643 6.182456 6.267704 33 H 3.362395 4.195339 4.598078 4.337714 3.522160 34 H 3.190627 3.606795 4.992810 5.876072 5.632516 35 H 2.733425 3.997900 4.947372 5.008733 4.069779 36 H 7.251736 8.302085 9.580984 9.977445 9.129759 37 H 8.382075 9.223948 10.587445 11.204685 10.531203 38 H 10.111339 10.734105 12.120790 12.920005 12.417007 39 H 8.173784 8.258918 9.561822 10.675484 10.617494 40 H 5.890475 6.161424 7.515695 8.509941 8.322486 41 H 2.149328 1.082561 2.147658 3.406594 3.871778 42 H 3.912309 3.407753 2.148775 1.083767 2.164098 43 H 3.413007 3.872714 3.380447 2.164181 1.083940 44 H 2.879301 4.159055 5.130395 5.194805 4.235775 45 H 3.451313 4.426705 5.659756 6.121003 5.457674 46 H 3.366021 3.683252 4.793596 5.531366 5.327855 47 H 4.012763 4.702047 5.629619 5.987119 5.465312 48 H 2.673480 3.139612 3.907910 4.283000 3.951436 31 32 33 34 35 31 C 0.000000 32 H 5.762827 0.000000 33 H 2.948085 4.161888 0.000000 34 H 4.429475 5.346623 5.246115 0.000000 35 H 2.810654 7.024488 4.443270 3.501994 0.000000 36 H 7.767191 9.355741 8.059712 5.281117 5.190172 37 H 9.150739 9.533009 9.183717 5.755430 6.832883 38 H 11.060110 10.505122 10.987006 7.130251 8.954150 39 H 9.450914 8.409362 9.840381 5.022602 8.070904 40 H 7.110178 7.165239 7.770237 2.728777 5.607173 41 H 3.368920 4.873853 4.884671 3.170682 4.482997 42 H 3.388272 6.852864 5.101461 6.929988 6.013529 43 H 2.136614 6.989193 3.791305 6.553105 4.550949 44 H 2.958179 5.171353 2.549656 3.559703 2.465962 45 H 4.144508 4.710503 3.719534 2.426894 3.245181 46 H 4.334284 7.414922 6.396600 2.585536 3.061022 47 H 4.484221 8.573528 6.716334 3.862122 2.511443 48 H 3.164446 7.582421 5.765533 3.680576 2.476851 36 37 38 39 40 36 H 0.000000 37 H 2.232569 0.000000 38 H 4.672763 2.455506 0.000000 39 H 6.325717 4.959390 4.305959 0.000000 40 H 4.796734 4.300935 4.958656 2.472969 0.000000 41 H 8.236384 8.920974 10.229487 7.437477 5.493979 42 H 11.039639 12.287407 13.995477 11.663867 9.538130 43 H 9.617957 11.154955 13.143800 11.567720 9.233702 44 H 5.557234 6.833879 8.817374 8.080525 5.842216 45 H 4.816187 5.593461 7.324244 6.417980 4.332672 46 H 5.859497 6.830316 8.393777 6.336973 4.022644 47 H 5.468167 6.921034 8.806219 7.519434 5.161712 48 H 6.747586 8.084968 9.883222 8.046022 5.674794 41 42 43 44 45 41 H 0.000000 42 H 4.290778 0.000000 43 H 4.955237 2.522924 0.000000 44 H 4.622846 6.203068 4.697122 0.000000 45 H 4.469583 7.177824 6.130149 1.771244 0.000000 46 H 3.481745 6.493223 6.178674 4.679306 4.368987 47 H 4.842093 6.904515 6.071413 4.793058 4.922640 48 H 3.450341 5.183877 4.684355 4.425059 4.789821 46 47 48 46 H 0.000000 47 H 1.772941 0.000000 48 H 1.772031 1.770298 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2421244 0.0695067 0.0645722 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2726789743 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.001337 -0.000166 0.000134 Rot= 1.000000 0.000009 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= 39858075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2407 617. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2027 1000. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28904733 A.U. after 9 cycles NFock= 9 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 0.000076196 -0.000027320 -0.000059251 2 9 0.000134062 0.000079406 0.000035238 3 9 0.000179301 -0.000067518 -0.000119613 4 8 0.000387622 0.000221484 -0.000360778 5 7 -0.000151289 0.000531817 0.000031536 6 7 -0.000098235 -0.000334568 0.000091755 7 7 0.000131476 -0.000063098 -0.000053142 8 7 -0.000039267 0.000145197 -0.000014587 9 7 -0.000103355 0.000071130 -0.000161429 10 6 -0.000045344 0.000222603 -0.000109097 11 6 0.000026549 -0.000372692 0.000188243 12 6 -0.000042334 -0.000143644 -0.000011525 13 6 -0.000341642 -0.000066530 -0.000150747 14 6 0.000313038 0.000189189 -0.000037232 15 6 -0.000068279 -0.000070338 -0.000011289 16 6 -0.000061416 0.000108986 0.000074461 17 6 0.000018795 -0.000033440 -0.000115674 18 6 0.000041442 -0.000067202 0.000133859 19 6 0.000074594 -0.000057726 0.000188178 20 6 0.000048319 -0.000012291 -0.000033899 21 6 0.000015591 0.000002360 -0.000078483 22 6 0.000092078 -0.000017076 -0.000007314 23 6 0.000033489 -0.000011097 -0.000007622 24 6 0.000001200 0.000002983 0.000063840 25 6 -0.000138466 0.000049485 0.000033139 26 6 0.000108742 -0.000198473 -0.000056923 27 6 -0.000019278 -0.000066735 -0.000031791 28 6 -0.000357540 0.000145609 0.000197282 29 6 0.000183725 -0.000090183 -0.000079863 30 6 -0.000031050 0.000011715 0.000093064 31 6 -0.000100038 0.000099568 0.000001927 32 1 0.000015669 -0.000005823 0.000026780 33 1 -0.000156332 -0.000029358 -0.000123775 34 1 -0.000157572 -0.000148851 0.000205031 35 1 0.000016133 0.000082423 0.000050206 36 1 -0.000004432 0.000041359 -0.000008470 37 1 0.000007039 -0.000022953 -0.000000332 38 1 0.000017530 -0.000006645 -0.000002631 39 1 -0.000020281 0.000000760 0.000015843 40 1 0.000006546 -0.000007976 -0.000007708 41 1 0.000008229 0.000013409 0.000039644 42 1 -0.000033176 -0.000001520 0.000013841 43 1 -0.000002715 0.000003222 -0.000018678 44 1 0.000058615 0.000038372 0.000086072 45 1 0.000005782 -0.000128956 0.000079084 46 1 0.000004563 0.000005226 0.000013933 47 1 -0.000033692 -0.000028083 -0.000015881 48 1 -0.000000593 0.000013794 0.000014777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531817 RMS 0.000122316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000430390 RMS 0.000086363 Search for a local minimum. Step number 25 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 DE= -1.21D-05 DEPred=-1.18D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-02 DXNew= 2.3784D-01 7.6609D-02 Trust test= 1.03D+00 RLast= 2.55D-02 DXMaxT set to 1.41D-01 ITU= 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00285 0.00379 0.00634 0.00789 Eigenvalues --- 0.01053 0.01160 0.01234 0.01462 0.01627 Eigenvalues --- 0.01801 0.01826 0.01892 0.02034 0.02048 Eigenvalues --- 0.02056 0.02122 0.02132 0.02159 0.02172 Eigenvalues --- 0.02185 0.02191 0.02206 0.02208 0.02219 Eigenvalues --- 0.02230 0.02235 0.02241 0.02254 0.02263 Eigenvalues --- 0.02360 0.02438 0.02497 0.02563 0.02799 Eigenvalues --- 0.03358 0.04140 0.04447 0.04834 0.05030 Eigenvalues --- 0.05289 0.05582 0.05629 0.05919 0.06758 Eigenvalues --- 0.07569 0.08155 0.08665 0.09674 0.12518 Eigenvalues --- 0.15267 0.15643 0.15942 0.15978 0.15996 Eigenvalues --- 0.15999 0.16000 0.16003 0.16005 0.16006 Eigenvalues --- 0.16011 0.16047 0.16128 0.16570 0.17304 Eigenvalues --- 0.18996 0.19735 0.20375 0.22044 0.22197 Eigenvalues --- 0.22322 0.22717 0.23076 0.23434 0.23690 Eigenvalues --- 0.24189 0.24658 0.24736 0.24923 0.24994 Eigenvalues --- 0.25020 0.25091 0.25213 0.25898 0.26263 Eigenvalues --- 0.28637 0.29458 0.29733 0.30096 0.31056 Eigenvalues --- 0.32921 0.33252 0.34181 0.34459 0.34477 Eigenvalues --- 0.34536 0.34713 0.34891 0.35140 0.35266 Eigenvalues --- 0.35394 0.35436 0.35467 0.35500 0.35529 Eigenvalues --- 0.35746 0.35932 0.36198 0.36681 0.36770 Eigenvalues --- 0.38627 0.39253 0.41441 0.41685 0.42280 Eigenvalues --- 0.43053 0.44182 0.44825 0.45180 0.46246 Eigenvalues --- 0.46665 0.46885 0.46977 0.47165 0.47535 Eigenvalues --- 0.47937 0.48076 0.49070 0.50075 0.51356 Eigenvalues --- 0.52169 0.53381 0.54575 0.55369 0.58615 Eigenvalues --- 0.62338 0.63712 1.22121 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 RFO step: Lambda=-1.97456614D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59128 -0.04288 0.37355 1.50341 -2.00000 RFO-DIIS coefs: 0.51683 0.05781 Iteration 1 RMS(Cart)= 0.01047065 RMS(Int)= 0.00002761 Iteration 2 RMS(Cart)= 0.00005120 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29300 -0.00014 -0.00113 0.00118 0.00005 3.29305 R2 3.23592 -0.00002 0.00016 -0.00046 -0.00030 3.23562 R3 2.57109 -0.00006 0.00004 -0.00061 -0.00057 2.57052 R4 2.54687 0.00023 0.00010 0.00091 0.00101 2.54788 R5 2.66438 0.00012 0.00001 0.00074 0.00075 2.66514 R6 1.84044 0.00027 0.00046 0.00002 0.00047 1.84091 R7 2.56758 -0.00005 -0.00012 0.00034 0.00023 2.56781 R8 2.55048 -0.00035 -0.00033 -0.00027 -0.00060 2.54988 R9 2.73308 -0.00025 -0.00005 0.00063 0.00058 2.73367 R10 2.50679 0.00017 0.00018 -0.00015 0.00003 2.50682 R11 2.56900 -0.00006 -0.00005 0.00008 0.00003 2.56903 R12 2.50030 0.00008 0.00008 0.00040 0.00047 2.50077 R13 2.47059 -0.00002 0.00033 -0.00046 -0.00014 2.47045 R14 2.60565 0.00005 -0.00004 0.00026 0.00022 2.60588 R15 2.20983 -0.00020 -0.00023 0.00026 0.00004 2.20986 R16 2.04368 0.00002 0.00011 -0.00008 0.00003 2.04370 R17 2.04403 0.00017 0.00012 -0.00004 0.00009 2.04412 R18 2.93168 -0.00008 -0.00060 0.00073 0.00013 2.93181 R19 2.06347 -0.00004 0.00018 -0.00032 -0.00014 2.06333 R20 2.06461 0.00012 0.00019 -0.00032 -0.00013 2.06448 R21 2.95714 -0.00042 0.00008 -0.00135 -0.00127 2.95587 R22 2.87167 -0.00009 -0.00012 -0.00023 -0.00035 2.87131 R23 2.88708 0.00007 0.00001 0.00033 0.00034 2.88742 R24 2.83490 -0.00003 -0.00009 0.00030 0.00020 2.83510 R25 2.06789 0.00002 0.00016 -0.00026 -0.00010 2.06779 R26 2.06454 0.00001 0.00002 0.00002 0.00003 2.06457 R27 2.06393 0.00004 0.00010 -0.00001 0.00009 2.06402 R28 2.06557 -0.00001 -0.00012 0.00015 0.00002 2.06560 R29 2.59914 -0.00001 0.00000 -0.00005 -0.00004 2.59910 R30 2.04178 -0.00001 -0.00003 0.00000 -0.00003 2.04175 R31 2.76585 0.00002 0.00011 -0.00016 -0.00005 2.76580 R32 2.69040 -0.00001 0.00023 -0.00033 -0.00010 2.69030 R33 2.65381 -0.00003 -0.00020 0.00027 0.00006 2.65388 R34 2.65282 -0.00011 -0.00033 0.00026 -0.00007 2.65275 R35 2.61419 0.00006 0.00016 -0.00006 0.00010 2.61430 R36 2.05116 -0.00001 0.00005 -0.00012 -0.00007 2.05109 R37 2.65449 -0.00009 -0.00032 0.00024 -0.00008 2.65440 R38 2.04975 -0.00000 -0.00002 -0.00003 -0.00005 2.04969 R39 2.65192 -0.00005 -0.00019 0.00021 0.00002 2.65194 R40 2.61682 0.00006 0.00018 -0.00008 0.00010 2.61692 R41 2.05007 -0.00003 -0.00006 -0.00002 -0.00009 2.04999 R42 2.04947 0.00001 -0.00001 -0.00001 -0.00002 2.04945 R43 2.63775 -0.00009 -0.00005 -0.00007 -0.00012 2.63763 R44 2.63638 0.00004 0.00013 0.00012 0.00025 2.63663 R45 2.62051 -0.00006 -0.00014 -0.00007 -0.00021 2.62030 R46 2.04574 0.00001 -0.00006 0.00012 0.00006 2.04581 R47 2.62061 -0.00011 -0.00020 -0.00007 -0.00027 2.62034 R48 2.62814 0.00008 0.00009 0.00003 0.00013 2.62827 R49 2.04802 -0.00002 -0.00003 -0.00003 -0.00006 2.04796 R50 2.61764 -0.00002 -0.00002 0.00009 0.00007 2.61772 R51 2.04835 0.00001 0.00003 -0.00004 -0.00000 2.04835 A1 1.55998 -0.00000 0.00016 -0.00017 -0.00002 1.55996 A2 1.85661 -0.00016 -0.00025 -0.00136 -0.00161 1.85500 A3 1.91501 0.00020 -0.00031 0.00054 0.00024 1.91525 A4 2.12481 -0.00007 0.00181 -0.00232 -0.00051 2.12431 A5 2.23797 -0.00014 -0.00120 0.00113 -0.00006 2.23791 A6 1.77539 -0.00016 0.00055 -0.00086 -0.00031 1.77508 A7 1.77908 -0.00003 0.00024 -0.00057 -0.00033 1.77874 A8 1.95369 0.00004 0.00026 -0.00008 0.00016 1.95386 A9 2.02284 0.00000 -0.00063 0.00093 0.00030 2.02313 A10 2.11381 -0.00002 0.00030 -0.00042 -0.00012 2.11369 A11 2.14650 0.00002 0.00033 -0.00050 -0.00017 2.14632 A12 1.93241 -0.00001 0.00015 -0.00005 0.00010 1.93251 A13 2.13564 -0.00004 -0.00045 0.00102 0.00058 2.13622 A14 2.21497 0.00006 0.00029 -0.00099 -0.00069 2.21427 A15 1.96921 -0.00006 0.00048 -0.00005 0.00043 1.96965 A16 1.87538 -0.00006 -0.00097 0.00046 -0.00051 1.87487 A17 1.88790 0.00010 0.00058 -0.00074 -0.00016 1.88774 A18 1.93175 0.00004 0.00034 -0.00013 0.00021 1.93195 A19 1.90639 -0.00001 -0.00067 0.00084 0.00018 1.90657 A20 1.89113 -0.00002 0.00025 -0.00043 -0.00018 1.89095 A21 1.91748 0.00010 -0.00084 0.00077 -0.00007 1.91741 A22 1.92470 0.00018 0.00075 -0.00006 0.00070 1.92540 A23 1.86595 -0.00023 -0.00008 -0.00100 -0.00108 1.86487 A24 1.90382 -0.00043 -0.00021 -0.00047 -0.00068 1.90314 A25 1.92424 0.00023 0.00138 -0.00085 0.00052 1.92476 A26 1.92754 0.00016 -0.00099 0.00162 0.00062 1.92817 A27 1.93901 0.00011 0.00067 0.00002 0.00069 1.93970 A28 1.92384 -0.00019 0.00051 0.00105 0.00156 1.92540 A29 1.88093 0.00001 -0.00112 0.00085 -0.00027 1.88066 A30 1.92434 0.00011 -0.00007 -0.00039 -0.00045 1.92389 A31 1.90475 -0.00003 -0.00006 -0.00066 -0.00072 1.90402 A32 1.88970 -0.00002 0.00002 -0.00089 -0.00087 1.88883 A33 1.92596 -0.00002 0.00006 0.00024 0.00030 1.92626 A34 1.93186 0.00004 0.00003 -0.00006 -0.00003 1.93183 A35 1.93160 -0.00003 -0.00004 -0.00008 -0.00012 1.93147 A36 1.89353 -0.00000 -0.00010 0.00001 -0.00009 1.89344 A37 1.89100 0.00002 -0.00002 0.00020 0.00018 1.89118 A38 1.88870 -0.00001 0.00007 -0.00032 -0.00024 1.88846 A39 1.98737 0.00002 -0.00005 -0.00005 -0.00008 1.98729 A40 2.14208 -0.00006 0.00140 -0.00282 -0.00138 2.14069 A41 2.15374 0.00005 -0.00145 0.00287 0.00146 2.15519 A42 1.93184 0.00006 0.00006 0.00019 0.00026 1.93209 A43 2.10200 -0.00006 -0.00043 0.00039 -0.00004 2.10197 A44 2.24919 -0.00000 0.00034 -0.00054 -0.00020 2.24899 A45 1.99186 -0.00011 -0.00042 0.00010 -0.00032 1.99154 A46 2.08825 0.00004 0.00015 0.00033 0.00047 2.08873 A47 2.20304 0.00007 0.00027 -0.00042 -0.00015 2.20289 A48 2.11569 0.00003 0.00011 -0.00026 -0.00016 2.11553 A49 2.09658 0.00002 0.00012 0.00013 0.00025 2.09683 A50 2.07092 -0.00005 -0.00023 0.00013 -0.00009 2.07083 A51 2.11109 0.00004 0.00015 -0.00011 0.00004 2.11113 A52 2.09703 -0.00001 0.00000 0.00006 0.00007 2.09710 A53 2.07501 -0.00003 -0.00015 0.00004 -0.00011 2.07490 A54 2.09216 0.00001 0.00011 -0.00016 -0.00004 2.09211 A55 2.10010 0.00001 0.00004 -0.00016 -0.00012 2.09998 A56 2.09092 -0.00002 -0.00016 0.00031 0.00016 2.09108 A57 2.09621 0.00001 0.00010 -0.00013 -0.00003 2.09618 A58 2.09766 0.00004 0.00020 -0.00026 -0.00007 2.09759 A59 2.08931 -0.00005 -0.00029 0.00039 0.00010 2.08941 A60 2.09234 0.00004 0.00021 -0.00034 -0.00013 2.09221 A61 2.09066 -0.00003 -0.00017 0.00039 0.00021 2.09088 A62 2.10018 -0.00001 -0.00003 -0.00005 -0.00008 2.10009 A63 2.11054 0.00002 0.00005 0.00008 0.00013 2.11067 A64 2.08028 -0.00000 0.00003 0.00023 0.00026 2.08054 A65 2.09235 -0.00002 -0.00008 -0.00031 -0.00039 2.09196 A66 2.10611 -0.00008 -0.00041 -0.00031 -0.00072 2.10539 A67 2.13515 0.00004 0.00047 0.00014 0.00061 2.13576 A68 2.04161 0.00004 -0.00002 0.00009 0.00007 2.04169 A69 2.09259 -0.00003 -0.00006 -0.00009 -0.00015 2.09244 A70 2.08991 -0.00002 0.00003 0.00014 0.00017 2.09008 A71 2.10068 0.00004 0.00003 -0.00005 -0.00002 2.10066 A72 2.06938 -0.00005 -0.00009 -0.00031 -0.00040 2.06898 A73 2.07501 -0.00002 -0.00013 0.00009 -0.00004 2.07497 A74 2.13879 0.00007 0.00022 0.00023 0.00044 2.13924 A75 2.06201 -0.00003 -0.00013 -0.00021 -0.00034 2.06166 A76 2.10079 0.00004 0.00019 0.00037 0.00055 2.10135 A77 2.12038 -0.00001 -0.00006 -0.00015 -0.00021 2.12017 A78 2.08001 -0.00001 0.00003 0.00018 0.00021 2.08023 A79 2.12028 -0.00001 -0.00008 -0.00023 -0.00031 2.11997 A80 2.08288 0.00002 0.00005 0.00005 0.00009 2.08297 A81 2.07739 -0.00001 0.00010 0.00016 0.00026 2.07765 A82 2.05420 0.00006 -0.00005 -0.00001 -0.00006 2.05414 A83 2.15133 -0.00004 -0.00004 -0.00019 -0.00023 2.15109 A84 3.14024 0.00009 0.00773 -0.00622 0.00151 3.14176 A85 3.14140 0.00002 -0.00070 0.00012 -0.00058 3.14082 D1 -0.00002 -0.00001 0.00076 0.00000 0.00076 0.00074 D2 3.14148 0.00002 -0.00085 -0.00344 -0.00425 3.13723 D3 0.00455 0.00002 -0.00091 0.00057 -0.00034 0.00422 D4 -3.11942 -0.00003 0.00037 -0.00204 -0.00166 -3.12108 D5 1.23821 -0.00014 0.00828 -0.00856 -0.00028 1.23792 D6 -0.86084 0.00022 0.00860 -0.00843 0.00016 -0.86068 D7 -2.95692 0.00006 0.00941 -0.00974 -0.00033 -2.95725 D8 0.00879 0.00004 -0.00103 0.00204 0.00101 0.00979 D9 3.04758 -0.00005 0.00195 -0.00403 -0.00210 3.04549 D10 -0.01127 -0.00001 0.00114 -0.00175 -0.00060 -0.01187 D11 -3.13460 -0.00010 0.00107 -0.00077 0.00031 -3.13429 D12 -3.04155 0.00008 -0.00228 0.00508 0.00279 -3.03876 D13 0.11831 -0.00000 -0.00235 0.00606 0.00370 0.12201 D14 -1.33592 -0.00005 0.00011 -0.00087 -0.00075 -1.33667 D15 2.81316 -0.00003 0.00007 -0.00099 -0.00093 2.81223 D16 0.77496 -0.00003 -0.00000 -0.00035 -0.00036 0.77460 D17 1.68240 -0.00014 0.00377 -0.00824 -0.00446 1.67794 D18 -0.45171 -0.00012 0.00373 -0.00836 -0.00464 -0.45635 D19 -2.48991 -0.00012 0.00366 -0.00772 -0.00407 -2.49398 D20 -0.00389 -0.00006 0.00064 -0.00178 -0.00114 -0.00503 D21 3.12783 -0.00002 0.00036 -0.00094 -0.00058 3.12725 D22 -0.00251 0.00005 0.00000 0.00081 0.00081 -0.00170 D23 -3.13403 0.00001 0.00030 -0.00006 0.00024 -3.13379 D24 0.00812 -0.00002 -0.00068 0.00059 -0.00009 0.00803 D25 3.13042 0.00007 -0.00062 -0.00042 -0.00104 3.12938 D26 -0.00454 0.00000 -0.00039 -0.00057 -0.00097 -0.00551 D27 3.13714 -0.00003 0.00116 0.00290 0.00410 3.14124 D28 0.00824 0.00002 -0.00034 0.00103 0.00070 0.00895 D29 -3.14157 0.00005 -0.00069 0.00139 0.00071 -3.14086 D30 1.22389 0.00005 0.00066 0.00280 0.00347 1.22736 D31 -2.94763 0.00006 0.00096 0.00291 0.00386 -2.94377 D32 -0.82824 0.00013 0.00045 0.00407 0.00453 -0.82371 D33 -2.95716 -0.00004 -0.00001 0.00327 0.00326 -2.95390 D34 -0.84549 -0.00002 0.00028 0.00337 0.00365 -0.84185 D35 1.27390 0.00004 -0.00023 0.00454 0.00431 1.27821 D36 -0.87642 -0.00004 0.00008 0.00319 0.00327 -0.87315 D37 1.23524 -0.00002 0.00037 0.00329 0.00366 1.23890 D38 -2.92855 0.00004 -0.00013 0.00446 0.00432 -2.92422 D39 -0.99619 0.00005 -0.00351 0.00204 -0.00146 -0.99765 D40 1.14225 0.00014 -0.00276 0.00229 -0.00047 1.14178 D41 -3.08202 0.00001 -0.00312 0.00231 -0.00081 -3.08283 D42 -3.10344 0.00009 -0.00280 0.00143 -0.00138 -3.10481 D43 -0.96500 0.00017 -0.00206 0.00168 -0.00039 -0.96539 D44 1.09392 0.00005 -0.00242 0.00169 -0.00073 1.09319 D45 1.06236 -0.00002 -0.00375 0.00177 -0.00198 1.06039 D46 -3.08238 0.00007 -0.00301 0.00202 -0.00099 -3.08337 D47 -1.02347 -0.00006 -0.00336 0.00203 -0.00133 -1.02480 D48 0.01146 0.00013 0.00237 -0.00218 0.00020 0.01166 D49 -3.10237 0.00016 0.00037 0.00137 0.00174 -3.10063 D50 2.09516 0.00025 0.00209 -0.00232 -0.00024 2.09492 D51 -1.01867 0.00028 0.00009 0.00122 0.00131 -1.01736 D52 -2.08280 -0.00004 0.00207 -0.00241 -0.00034 -2.08314 D53 1.08656 -0.00001 0.00007 0.00113 0.00120 1.08776 D54 1.02091 -0.00005 0.00137 0.00077 0.00214 1.02305 D55 3.11720 -0.00004 0.00130 0.00091 0.00221 3.11941 D56 -1.07205 -0.00004 0.00138 0.00042 0.00180 -1.07025 D57 -1.11724 0.00003 0.00031 -0.00031 -0.00001 -1.11724 D58 0.97905 0.00004 0.00024 -0.00018 0.00006 0.97912 D59 3.07299 0.00004 0.00032 -0.00067 -0.00035 3.07264 D60 3.09247 0.00001 0.00035 0.00142 0.00177 3.09424 D61 -1.09442 0.00002 0.00029 0.00155 0.00184 -1.09259 D62 0.99951 0.00002 0.00037 0.00106 0.00143 1.00094 D63 2.25561 -0.00001 -0.00971 0.02701 0.01730 2.27291 D64 -0.88608 0.00003 -0.01143 0.02324 0.01180 -0.87427 D65 -1.88054 0.00007 -0.00856 0.02750 0.01893 -1.86160 D66 1.26096 0.00011 -0.01029 0.02372 0.01343 1.27439 D67 0.20211 0.00010 -0.00866 0.02592 0.01726 0.21937 D68 -2.93958 0.00013 -0.01038 0.02214 0.01176 -2.92782 D69 -0.00815 -0.00003 0.00091 -0.00102 -0.00012 -0.00827 D70 -3.14089 -0.00006 0.00128 -0.00141 -0.00013 -3.14102 D71 3.11393 0.00003 -0.00053 0.00187 0.00135 3.11528 D72 -0.01881 -0.00000 -0.00015 0.00149 0.00134 -0.01747 D73 3.00751 -0.00002 0.00392 -0.00690 -0.00299 3.00452 D74 -0.13468 -0.00000 0.00331 -0.00627 -0.00296 -0.13764 D75 -0.14338 0.00001 0.00352 -0.00650 -0.00298 -0.14636 D76 2.99761 0.00003 0.00291 -0.00586 -0.00295 2.99466 D77 3.13621 0.00003 -0.00005 0.00015 0.00009 3.13631 D78 -0.01659 0.00003 0.00040 -0.00048 -0.00007 -0.01666 D79 -0.00479 0.00001 0.00054 -0.00048 0.00006 -0.00473 D80 3.12559 0.00001 0.00100 -0.00111 -0.00011 3.12549 D81 -3.13785 -0.00003 0.00019 -0.00018 0.00001 -3.13783 D82 -0.00245 -0.00002 -0.00025 0.00026 0.00001 -0.00244 D83 0.00316 -0.00001 -0.00039 0.00044 0.00004 0.00321 D84 3.13856 -0.00000 -0.00084 0.00088 0.00004 3.13860 D85 0.00319 -0.00001 -0.00033 0.00023 -0.00010 0.00308 D86 3.13934 -0.00000 0.00014 -0.00031 -0.00017 3.13918 D87 -3.12733 -0.00000 -0.00079 0.00085 0.00006 -3.12727 D88 0.00883 0.00000 -0.00031 0.00031 -0.00000 0.00882 D89 3.13964 0.00000 0.00027 -0.00033 -0.00007 3.13957 D90 0.00010 -0.00000 -0.00003 0.00007 0.00004 0.00014 D91 0.00345 0.00000 -0.00020 0.00020 -0.00000 0.00345 D92 -3.13609 -0.00000 -0.00050 0.00060 0.00011 -3.13598 D93 -3.14123 -0.00000 -0.00012 0.00029 0.00017 -3.14106 D94 0.00223 -0.00000 0.00010 0.00018 0.00028 0.00251 D95 -0.00170 0.00000 0.00017 -0.00011 0.00006 -0.00163 D96 -3.14142 0.00000 0.00039 -0.00022 0.00017 -3.14124 D97 0.00003 0.00000 0.00004 -0.00015 -0.00011 -0.00008 D98 -3.13533 -0.00001 0.00049 -0.00059 -0.00010 -3.13543 D99 3.13974 0.00000 -0.00018 -0.00004 -0.00022 3.13953 D100 0.00439 -0.00001 0.00027 -0.00049 -0.00021 0.00418 D101 -3.12134 -0.00001 -0.00185 0.00340 0.00155 -3.11980 D102 0.01820 -0.00001 -0.00135 0.00303 0.00169 0.01988 D103 -0.00607 -0.00004 0.00006 0.00003 0.00009 -0.00598 D104 3.13347 -0.00003 0.00056 -0.00033 0.00023 3.13370 D105 0.00519 0.00008 0.00171 -0.00169 0.00002 0.00521 D106 3.12091 0.00000 0.00211 -0.00360 -0.00149 3.11942 D107 -3.10961 0.00011 -0.00022 0.00174 0.00152 -3.10808 D108 0.00611 0.00003 0.00019 -0.00017 0.00001 0.00613 D109 -3.14092 0.00001 0.00006 -0.00014 -0.00009 -3.14100 D110 0.00154 0.00002 -0.00027 0.00016 -0.00011 0.00143 D111 0.00274 0.00001 -0.00045 0.00022 -0.00023 0.00251 D112 -3.13799 0.00001 -0.00077 0.00052 -0.00025 -3.13824 D113 -3.13738 0.00002 -0.00010 0.00009 -0.00001 -3.13739 D114 -0.00023 0.00000 0.00002 0.00002 0.00003 -0.00020 D115 0.00334 0.00002 0.00023 -0.00021 0.00002 0.00336 D116 3.14049 -0.00000 0.00034 -0.00028 0.00006 3.14055 D117 -0.00340 -0.00003 0.00002 0.00007 0.00009 -0.00331 D118 3.13256 -0.00003 0.00005 -0.00039 -0.00034 3.13222 D119 -3.14050 -0.00001 -0.00010 0.00014 0.00005 -3.14045 D120 -0.00454 -0.00001 -0.00006 -0.00031 -0.00038 -0.00492 D121 3.11468 -0.00007 0.00018 -0.00177 -0.00159 3.11309 D122 -0.00136 0.00000 -0.00022 0.00012 -0.00010 -0.00147 D123 -0.02140 -0.00007 0.00015 -0.00132 -0.00117 -0.02257 D124 -3.13744 0.00001 -0.00026 0.00057 0.00031 -3.13713 Item Value Threshold Converged? Maximum Force 0.000430 0.000002 NO RMS Force 0.000086 0.000001 NO Maximum Displacement 0.053295 0.000006 NO RMS Displacement 0.010466 0.000004 NO Predicted change in Energy=-7.794123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.884597 8.131285 6.744890 2 9 0 -1.802829 10.932888 2.983854 3 9 0 2.414904 9.346811 -0.042413 4 8 0 1.184602 8.325306 4.475624 5 7 0 1.084522 11.298671 4.939411 6 7 0 2.378955 11.069909 5.283673 7 7 0 2.190059 12.997840 4.087121 8 7 0 -0.463797 7.304262 6.533340 9 7 0 3.537485 3.936585 12.091902 10 6 0 2.989005 12.119931 4.749789 11 6 0 0.997973 12.439947 4.224765 12 6 0 0.042596 10.333528 5.214224 13 6 0 0.056465 9.134999 4.229175 14 6 0 -1.257440 8.306794 4.414610 15 6 0 -1.270162 7.081910 3.501291 16 6 0 -1.411199 7.887589 5.846894 17 6 0 -2.152121 7.400375 8.109054 18 6 0 -0.860420 7.023704 7.823897 19 6 0 2.786769 4.462844 11.365957 20 6 0 0.072432 6.369622 8.742637 21 6 0 -0.234872 6.215555 10.104285 22 6 0 0.648096 5.590910 10.966871 23 6 0 1.873370 5.104265 10.482184 24 6 0 2.193743 5.255528 9.124295 25 6 0 1.300793 5.881027 8.270416 26 6 0 0.174567 9.631005 2.797843 27 6 0 1.254773 9.250249 2.000116 28 6 0 1.360828 9.732710 0.704488 29 6 0 0.427068 10.595108 0.150330 30 6 0 -0.651210 10.986962 0.936554 31 6 0 -0.754794 10.503441 2.230523 32 1 0 4.056672 12.257935 4.852960 33 1 0 0.056595 12.819813 3.851157 34 1 0 1.019107 7.877398 5.324739 35 1 0 -2.099933 8.955193 4.155537 36 1 0 -2.707548 7.275613 9.027369 37 1 0 -1.171226 6.597504 10.498522 38 1 0 0.401161 5.479486 12.017145 39 1 0 3.139503 4.879918 8.748448 40 1 0 1.546130 5.992690 7.219924 41 1 0 2.006642 8.580547 2.397862 42 1 0 0.545223 10.951509 -0.866283 43 1 0 -1.408115 11.665906 0.560985 44 1 0 -0.912293 10.860887 5.166792 45 1 0 0.180979 9.963865 6.232902 46 1 0 -0.408907 6.442963 3.710096 47 1 0 -2.180094 6.497079 3.652836 48 1 0 -1.228818 7.383143 2.451366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812961 0.000000 3 F 8.696534 5.428002 0.000000 4 O 4.663217 4.236698 4.792679 0.000000 5 N 5.389434 3.506393 5.513460 3.010982 0.000000 6 N 6.202875 4.774438 5.597995 3.100367 1.358825 7 N 7.516597 4.628647 5.516667 4.795253 2.199042 8 N 2.566903 5.249646 7.463206 2.827356 4.570908 9 N 9.350357 12.665850 13.333129 9.099704 10.553458 10 C 7.374885 5.243021 5.566416 4.210727 2.082661 11 C 6.323761 3.414026 5.457471 4.126504 1.349341 12 C 3.970047 2.956244 5.850956 2.425420 1.446594 13 C 3.998264 2.870576 4.884011 1.410330 2.498562 14 C 2.847569 3.039882 5.867947 2.442874 3.835562 15 C 3.772072 3.921927 5.591719 2.919113 5.039226 16 C 1.742609 4.198121 7.173028 2.968191 4.322919 17 C 1.712219 6.234447 9.544252 5.019067 5.976556 18 C 2.547211 6.292525 8.831953 4.133668 5.511661 19 C 8.183893 11.540603 12.415406 8.059916 9.535548 20 C 3.979757 7.583112 9.567023 4.823797 6.307486 21 C 4.687920 8.684023 10.944476 6.176389 7.365786 22 C 6.062882 9.913240 11.765743 7.064067 8.312598 23 C 6.765239 10.183920 11.360439 6.850420 8.349568 24 C 6.302466 9.268766 10.040719 5.661452 7.433922 25 C 4.990829 7.943646 9.075022 4.515357 6.363430 26 C 5.214098 2.374783 3.628627 2.353714 2.862768 27 C 6.395260 3.626009 2.350989 2.643594 3.586707 28 C 7.554777 4.079787 1.348279 4.029058 4.523621 29 C 7.779831 3.621518 2.355184 4.943079 4.884929 30 C 6.846874 2.349593 3.612414 4.793708 4.374104 31 C 5.526545 1.360261 4.068294 3.680490 3.369502 32 H 8.293965 6.291507 5.927455 4.884337 3.124314 33 H 6.245527 2.787500 5.725666 4.675785 2.134199 34 H 4.161754 4.772743 5.737049 0.974169 3.443525 35 H 2.828299 2.317842 6.177370 3.359670 4.030770 36 H 2.444019 7.121674 10.620278 6.080219 6.875769 37 H 4.402031 8.698546 11.468667 6.694066 7.621882 38 H 6.754621 10.779494 12.823583 8.098580 9.188265 39 H 7.132700 9.710594 9.887234 5.826608 7.741582 40 H 4.942731 7.318837 8.046516 3.619804 5.793726 41 H 6.559170 4.515414 2.590130 2.248999 3.833793 42 H 8.811770 4.509684 2.597985 5.986795 5.841014 43 H 7.274217 2.561915 4.511959 5.762481 5.051605 44 H 3.719019 2.358698 6.363842 3.362121 2.056850 45 H 3.608079 3.928207 6.689600 2.603874 2.066693 46 H 4.264909 4.757087 5.521554 2.582347 5.226801 47 H 3.567597 4.501808 6.549034 3.916704 5.947124 48 H 4.662153 3.635068 4.832353 3.287839 5.183943 6 7 8 9 10 6 N 0.000000 7 N 2.276913 0.000000 8 N 4.880881 6.741199 0.000000 9 N 9.928670 12.165460 7.632111 0.000000 10 C 1.326551 1.359473 6.188179 11.007934 0.000000 11 C 2.214814 1.323352 5.817348 11.859517 2.083811 12 C 2.450644 3.602848 3.342596 10.021855 3.476818 13 C 3.201532 4.415195 2.988552 10.048059 4.216711 14 C 4.649027 5.830816 2.474663 10.051411 5.717050 15 C 5.691844 6.878558 3.145312 10.334657 6.714232 16 C 4.980929 6.494654 1.307306 8.893820 6.203076 17 C 6.479114 8.146293 2.311396 7.760963 7.745325 18 C 5.772180 7.678490 1.378971 6.862051 7.088000 19 C 8.989650 11.233150 6.480280 1.169410 10.121540 20 C 6.275124 8.372063 2.458066 5.398503 7.583883 21 C 7.323603 9.385411 3.740233 4.834770 8.598004 22 C 8.081711 10.226007 4.881401 3.514407 9.314509 23 C 7.929000 10.163938 5.088782 2.593058 9.128229 24 C 6.970775 9.236694 4.239443 3.514534 8.178556 25 C 6.083385 8.302998 2.856013 4.836052 7.359946 26 C 3.620652 4.130378 4.446928 11.406803 4.233900 27 C 3.918763 4.390306 5.224028 11.631421 4.336282 28 C 4.877871 4.773983 6.572833 12.961717 4.971343 29 C 5.512396 4.937568 7.236444 14.021832 5.481206 30 C 5.299644 4.694946 6.702344 13.845389 5.392174 31 C 4.411689 4.282656 5.369698 12.601352 4.793305 32 H 2.100394 2.149003 6.913551 11.041590 1.081482 33 H 3.241547 2.153844 6.155178 12.607071 3.145855 34 H 3.470303 5.396457 1.997049 8.225980 4.712764 35 H 5.079878 5.895058 3.325126 10.952297 6.022126 36 H 7.367799 9.007579 3.354910 7.716276 8.614861 37 H 7.733101 9.662742 4.089331 5.638378 8.991810 38 H 8.972410 11.072988 5.843806 3.496093 10.178748 39 H 7.134360 9.409042 4.875235 3.496706 8.272225 40 H 5.497347 7.700729 2.496283 5.650596 6.762140 41 H 3.829288 4.732834 4.983388 10.857453 4.361632 42 H 6.418610 5.606172 8.311134 15.035869 6.235186 43 H 6.082836 5.211002 7.455514 14.736466 6.089900 44 H 3.299950 3.918781 3.836428 10.756563 4.120584 45 H 2.637323 4.224427 2.753086 9.051084 3.838393 46 H 5.626451 7.061387 2.952212 9.597428 6.697368 47 H 6.659981 7.845173 3.448844 10.510218 7.716175 48 H 5.884746 6.774159 4.153792 11.293199 6.746105 11 12 13 14 15 11 C 0.000000 12 C 2.515706 0.000000 13 C 3.436442 1.551446 0.000000 14 C 4.712311 2.537149 1.564180 0.000000 15 C 5.863140 3.902626 2.550476 1.527958 0.000000 16 C 5.399942 2.914860 2.515370 1.500271 2.484123 17 C 7.099865 4.669070 4.789597 3.907809 4.702208 18 C 6.763362 4.310541 4.268521 3.664312 4.342373 19 C 10.854980 8.935280 8.956408 8.913630 9.228823 20 C 7.623427 5.306895 5.293289 4.924735 5.457254 21 C 8.650533 6.399015 6.566959 6.147465 6.739579 22 C 9.617053 7.480107 7.635911 7.344332 7.850967 23 C 9.681624 7.645150 7.658203 7.541460 7.907322 24 C 8.777877 6.760338 6.601549 6.588021 6.852188 25 C 7.712226 5.545100 5.335571 5.224572 5.549458 26 C 3.256418 2.519891 1.519434 2.533400 3.013298 27 C 3.897330 3.601855 2.533363 3.609862 3.651098 28 C 4.455687 4.736712 3.805528 4.759577 4.665935 29 C 4.508922 5.085200 4.348131 5.124259 5.143160 30 C 3.955161 4.382557 3.843427 4.432572 4.712792 31 C 3.286220 3.093085 2.554484 3.138176 3.686100 32 H 3.127843 4.466169 5.113071 6.636525 7.549398 33 H 1.081700 2.835448 3.704154 4.734080 5.899680 34 H 4.693318 2.645441 1.925746 2.489053 3.032906 35 H 4.663188 2.758815 2.165134 1.094227 2.150755 36 H 7.966570 5.608405 5.841211 4.944056 5.713242 37 H 8.843053 6.584454 6.873923 6.320055 7.014676 38 H 10.465437 8.364808 8.610114 8.279080 8.825012 39 H 9.066636 7.198849 6.930704 7.061072 7.199067 40 H 7.130118 5.012616 4.586697 4.591827 4.790212 41 H 4.387477 3.855167 2.732090 3.846615 3.768410 42 H 5.323457 6.132463 5.431601 6.175107 6.111065 43 H 4.451031 5.052962 4.691067 5.114368 5.447702 44 H 2.651407 1.091867 2.190048 2.684827 4.145194 45 H 3.291060 1.092476 2.171968 2.849758 4.227668 46 H 6.181263 4.195563 2.780840 2.165691 1.092526 47 H 6.763497 4.700705 3.506136 2.169484 1.092232 48 H 5.802999 4.237292 2.807411 2.169856 1.093066 16 17 18 19 20 16 C 0.000000 17 C 2.429756 0.000000 18 C 2.226700 1.375387 0.000000 19 C 7.733813 6.605236 5.692642 0.000000 20 C 3.590364 2.532295 1.463598 4.229093 0.000000 21 C 4.722798 3.010081 2.498917 3.714044 1.404371 22 C 5.977423 4.391184 3.769191 2.450657 2.425901 23 C 6.326231 5.206577 4.268998 1.423648 2.805446 24 C 5.537572 4.951527 3.761036 2.450526 2.426278 25 C 4.153872 3.775854 2.485142 3.715069 1.403776 26 C 3.853682 6.212741 5.755904 10.341473 6.781417 27 C 4.874623 7.235198 6.583918 10.629452 7.426812 28 C 6.126414 8.521045 7.934648 11.977968 8.808074 29 C 6.569683 8.955436 8.561319 12.998582 9.581662 30 C 5.856205 8.158499 7.949005 12.773264 9.098265 31 C 4.511285 6.792546 6.588290 11.510328 7.757603 32 H 7.070039 8.529195 7.771836 10.236954 8.104072 33 H 5.519441 7.237295 7.086499 11.565683 8.095172 34 H 2.485787 4.246958 3.241482 7.161015 3.853779 35 H 2.115378 4.248586 4.327113 9.800572 5.696125 36 H 3.488618 1.080447 2.218938 6.600620 2.937717 37 H 4.833171 2.704868 2.726145 4.579840 2.163735 38 H 6.866993 5.047993 4.643223 2.673711 3.409223 39 H 6.178510 5.896000 4.631414 2.673897 3.409717 40 H 3.771160 4.055761 2.686868 4.590120 2.152329 41 H 4.904860 7.162810 6.331324 9.899031 6.991819 42 H 7.634261 10.022121 9.639643 14.026938 10.655917 43 H 6.497425 8.701819 8.637123 13.646559 9.858097 44 H 3.090623 4.708421 4.667641 9.646122 5.824759 45 H 2.644797 3.941419 3.501474 7.962388 4.385104 46 H 2.767208 4.827657 4.179053 8.529093 5.056040 47 H 2.708987 4.546934 4.406430 9.396812 5.567423 48 H 3.437636 5.732558 5.397129 10.204069 6.503889 21 22 23 24 25 21 C 0.000000 22 C 1.383426 0.000000 23 C 2.412977 1.404650 0.000000 24 C 2.789301 2.428289 1.403346 0.000000 25 C 2.415212 2.789453 2.413114 1.384816 0.000000 26 C 8.075706 9.125766 9.078898 7.952726 6.729025 27 C 8.781001 9.703686 9.461360 8.221520 7.118318 28 C 10.162324 11.089589 10.829983 9.572464 8.490132 29 C 10.894947 11.920084 11.789332 10.590765 9.429833 30 C 10.343450 11.463544 11.493419 10.391448 9.146936 31 C 8.980669 10.120516 10.205305 9.151970 7.878608 32 H 9.083179 9.666826 9.361088 8.411214 7.742018 33 H 9.099605 10.160724 10.334451 9.465295 8.320135 34 H 5.213277 6.099126 5.917708 4.763466 3.569575 35 H 6.809675 8.078634 8.404953 7.537356 6.160168 36 H 2.897861 4.226138 5.274092 5.302149 4.310991 37 H 1.085388 2.131318 3.391105 3.874585 3.404214 38 H 2.146012 1.084651 2.159698 3.410584 3.874086 39 H 3.874097 3.410867 2.158532 1.084807 2.147460 40 H 3.397231 3.873952 3.396870 2.142298 1.084525 41 H 8.366991 9.176682 8.801055 7.505709 6.501733 42 H 11.974605 12.991156 12.835183 11.617808 10.476638 43 H 11.052484 12.223585 12.339103 11.287010 10.011910 44 H 6.812991 7.990519 8.315769 7.531888 6.271303 45 H 5.404662 6.461532 6.673552 5.880460 4.698406 46 H 6.400598 7.382684 7.270631 6.123507 4.902588 47 H 6.744208 7.893979 8.062908 7.113984 5.815337 48 H 7.805022 8.902175 8.905666 7.795425 6.520478 26 27 28 29 30 26 C 0.000000 27 C 1.395775 0.000000 28 C 2.408256 1.386603 0.000000 29 C 2.828883 2.432169 1.386625 0.000000 30 C 2.446411 2.789284 2.382289 1.390821 0.000000 31 C 1.395245 2.379482 2.720048 2.394243 1.385236 32 H 5.118106 5.003553 5.554652 6.168772 6.254420 33 H 3.360340 4.195685 4.597038 4.333899 3.515002 34 H 3.189605 3.604632 4.990558 5.874603 5.631653 35 H 2.733753 3.998368 4.948852 5.011660 4.072927 36 H 7.256820 8.305508 9.584328 9.982318 9.135859 37 H 8.385329 9.227428 10.590747 11.208053 10.534182 38 H 10.113455 10.737233 12.123823 12.922521 12.418505 39 H 8.171497 8.257844 9.561306 10.674658 10.615610 40 H 5.888405 6.159787 7.514851 8.509624 8.321767 41 H 2.149406 1.082594 2.147573 3.406597 3.871748 42 H 3.912408 3.407930 2.148954 1.083736 2.164008 43 H 3.413099 3.872656 3.380072 2.164057 1.083938 44 H 2.881978 4.161511 5.133422 5.198982 4.240162 45 H 3.451154 4.424789 5.657636 6.120189 5.458074 46 H 3.366936 3.684117 4.794588 5.532730 5.329088 47 H 4.012099 4.702100 5.630293 5.988213 5.465778 48 H 2.672530 3.139734 3.908748 4.284092 3.951683 31 32 33 34 35 31 C 0.000000 32 H 5.753749 0.000000 33 H 2.941154 4.161723 0.000000 34 H 4.429108 5.351493 5.246460 0.000000 35 H 2.812855 7.021275 4.436052 3.501012 0.000000 36 H 7.773625 9.381039 8.072906 5.287681 5.188924 37 H 9.153664 9.552160 9.187608 5.762267 6.830421 38 H 11.061389 10.518350 10.985558 7.135835 8.952144 39 H 9.448434 8.393519 9.824954 5.020234 8.071827 40 H 7.108815 7.152527 7.757379 2.724263 5.608981 41 H 3.369132 4.873737 4.887344 3.168004 4.482604 42 H 3.388364 6.837161 5.097406 6.928453 6.016710 43 H 2.136705 6.973912 3.781812 6.552675 4.554929 44 H 2.962136 5.171156 2.550889 3.557592 2.462681 45 H 4.145582 4.710414 3.720837 2.424987 3.245832 46 H 4.335465 7.420340 6.395374 2.589189 3.060929 47 H 4.483904 8.574673 6.709626 3.864638 2.510270 48 H 3.163816 7.580742 5.759260 3.681538 2.476768 36 37 38 39 40 36 H 0.000000 37 H 2.232579 0.000000 38 H 4.672141 2.455316 0.000000 39 H 6.324963 4.959359 4.306086 0.000000 40 H 4.796512 4.301050 4.958595 2.472546 0.000000 41 H 8.238738 8.924797 10.233511 7.436933 5.491936 42 H 11.044323 12.290742 13.998089 11.663514 9.538262 43 H 9.625115 11.157932 13.144918 11.565683 9.233332 44 H 5.566074 6.831605 8.809766 8.063331 5.827396 45 H 4.835217 5.599675 7.322267 6.397449 4.313709 46 H 5.852388 6.832843 8.401878 6.357619 4.042748 47 H 5.456182 6.920355 8.812493 7.541789 5.182979 48 H 6.741070 8.085621 9.888623 8.062357 5.689714 41 42 43 44 45 41 H 0.000000 42 H 4.290902 0.000000 43 H 4.955211 2.522496 0.000000 44 H 4.624620 6.207299 4.701846 0.000000 45 H 4.467007 7.176806 6.131297 1.771012 0.000000 46 H 3.482255 6.494659 6.180166 4.679040 4.371415 47 H 4.841959 6.905921 6.072254 4.789802 4.924430 48 H 3.450339 5.185291 4.684842 4.423622 4.790372 46 47 48 46 H 0.000000 47 H 1.772939 0.000000 48 H 1.772172 1.770189 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2420871 0.0695437 0.0645192 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.1533918193 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.014515 -0.005003 0.004240 Rot= 1.000000 0.000150 0.000163 -0.000333 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1914. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2787 417. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1914. Iteration 1 A^-1*A deviation from orthogonality is 2.31D-15 for 3171 2682. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28905452 A.U. after 9 cycles NFock= 9 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 0.000056952 0.000054418 -0.000038565 2 9 -0.000041249 0.000011382 0.000196953 3 9 -0.000099321 0.000046328 0.000052846 4 8 0.000032188 0.000050061 0.000047594 5 7 -0.000235394 0.000064050 0.000098648 6 7 -0.000168735 -0.000173797 0.000102496 7 7 -0.000024075 -0.000179519 0.000118502 8 7 0.000049763 0.000123606 -0.000061720 9 7 -0.000178986 0.000079778 -0.000145789 10 6 0.000087868 0.000192707 -0.000212781 11 6 0.000152404 -0.000014552 0.000050770 12 6 0.000080302 0.000103536 -0.000030058 13 6 -0.000094089 -0.000063764 -0.000075049 14 6 0.000283391 0.000052388 -0.000083574 15 6 -0.000084438 -0.000069933 -0.000004877 16 6 -0.000125718 0.000025484 0.000066785 17 6 0.000029022 -0.000031717 -0.000023484 18 6 0.000014174 -0.000024921 0.000026637 19 6 0.000229408 -0.000080409 0.000152758 20 6 0.000054514 -0.000004419 -0.000004624 21 6 0.000055157 -0.000022869 -0.000067955 22 6 0.000033164 0.000022052 -0.000087175 23 6 0.000011229 -0.000025834 0.000026870 24 6 -0.000091836 0.000034632 0.000062022 25 6 -0.000075944 0.000029183 0.000025619 26 6 0.000014005 -0.000028602 -0.000112408 27 6 -0.000035676 -0.000093260 -0.000080510 28 6 0.000039792 -0.000020467 -0.000083482 29 6 0.000052318 -0.000061770 -0.000015839 30 6 -0.000018527 0.000012231 0.000063867 31 6 0.000162166 0.000047171 -0.000117659 32 1 0.000017292 -0.000013343 0.000017942 33 1 -0.000122616 -0.000076904 -0.000094609 34 1 0.000002014 -0.000050986 0.000078977 35 1 -0.000025608 0.000142201 -0.000018666 36 1 -0.000017068 0.000008317 -0.000003337 37 1 -0.000016898 -0.000004249 -0.000000970 38 1 0.000026644 -0.000016221 0.000015888 39 1 0.000007051 -0.000007567 0.000020755 40 1 -0.000009757 0.000005171 -0.000018723 41 1 -0.000017390 0.000067456 0.000015591 42 1 -0.000000656 -0.000012685 0.000000917 43 1 -0.000017414 0.000006662 -0.000000750 44 1 -0.000030871 0.000042454 0.000043397 45 1 0.000011828 -0.000156191 0.000063681 46 1 0.000025645 0.000028070 0.000013194 47 1 -0.000011862 -0.000022043 -0.000001404 48 1 0.000015837 0.000006682 0.000021296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283391 RMS 0.000080731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000374253 RMS 0.000077373 Search for a local minimum. Step number 26 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 DE= -7.19D-06 DEPred=-7.79D-06 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 2.3784D-01 1.2722D-01 Trust test= 9.22D-01 RLast= 4.24D-02 DXMaxT set to 1.41D-01 ITU= 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00178 0.00222 0.00377 0.00630 0.00805 Eigenvalues --- 0.00996 0.01166 0.01275 0.01475 0.01623 Eigenvalues --- 0.01800 0.01817 0.01894 0.02034 0.02047 Eigenvalues --- 0.02056 0.02122 0.02133 0.02163 0.02173 Eigenvalues --- 0.02186 0.02196 0.02207 0.02217 0.02226 Eigenvalues --- 0.02233 0.02237 0.02241 0.02255 0.02266 Eigenvalues --- 0.02370 0.02442 0.02492 0.02548 0.02810 Eigenvalues --- 0.03395 0.04171 0.04511 0.04849 0.05031 Eigenvalues --- 0.05288 0.05592 0.05628 0.05919 0.06781 Eigenvalues --- 0.07566 0.08315 0.08679 0.09719 0.12561 Eigenvalues --- 0.15143 0.15836 0.15970 0.15978 0.15995 Eigenvalues --- 0.15999 0.16000 0.16002 0.16006 0.16008 Eigenvalues --- 0.16024 0.16045 0.16130 0.16791 0.17191 Eigenvalues --- 0.18910 0.19871 0.20522 0.22053 0.22197 Eigenvalues --- 0.22438 0.22763 0.23080 0.23453 0.23733 Eigenvalues --- 0.24115 0.24666 0.24860 0.24977 0.24988 Eigenvalues --- 0.25057 0.25193 0.25424 0.25960 0.26619 Eigenvalues --- 0.29351 0.29405 0.29854 0.30114 0.30858 Eigenvalues --- 0.32304 0.33509 0.34362 0.34460 0.34525 Eigenvalues --- 0.34643 0.34703 0.34828 0.35255 0.35393 Eigenvalues --- 0.35431 0.35446 0.35491 0.35520 0.35539 Eigenvalues --- 0.35854 0.35938 0.36021 0.36585 0.38240 Eigenvalues --- 0.38930 0.40214 0.41454 0.41683 0.42282 Eigenvalues --- 0.43017 0.44052 0.44965 0.45188 0.46171 Eigenvalues --- 0.46587 0.46735 0.46905 0.47154 0.47559 Eigenvalues --- 0.47969 0.48495 0.48856 0.49904 0.51509 Eigenvalues --- 0.52543 0.53328 0.54350 0.55806 0.58381 Eigenvalues --- 0.62876 0.64200 1.22464 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 RFO step: Lambda=-1.00892382D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.24832 -0.11612 -0.13981 0.13994 -0.91386 RFO-DIIS coefs: -1.37667 0.46258 1.69562 Iteration 1 RMS(Cart)= 0.00712523 RMS(Int)= 0.00000995 Iteration 2 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000602 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000602 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29305 -0.00009 0.00038 -0.00037 0.00000 3.29305 R2 3.23562 0.00005 -0.00017 0.00024 0.00007 3.23569 R3 2.57052 0.00014 -0.00021 0.00024 0.00003 2.57055 R4 2.54788 -0.00012 0.00029 -0.00032 -0.00003 2.54785 R5 2.66514 0.00005 0.00020 0.00002 0.00022 2.66536 R6 1.84091 0.00009 0.00001 0.00011 0.00011 1.84102 R7 2.56781 -0.00006 0.00005 -0.00001 0.00004 2.56785 R8 2.54988 -0.00015 -0.00007 -0.00003 -0.00010 2.54978 R9 2.73367 -0.00036 0.00025 -0.00045 -0.00019 2.73347 R10 2.50682 0.00016 -0.00007 0.00015 0.00008 2.50690 R11 2.56903 -0.00009 0.00005 -0.00023 -0.00018 2.56885 R12 2.50077 -0.00005 0.00010 -0.00007 0.00003 2.50080 R13 2.47045 -0.00007 -0.00009 -0.00008 -0.00017 2.47028 R14 2.60588 -0.00003 0.00009 -0.00009 0.00000 2.60588 R15 2.20986 -0.00024 0.00009 -0.00020 -0.00011 2.20976 R16 2.04370 0.00002 -0.00006 0.00008 0.00002 2.04373 R17 2.04412 0.00011 -0.00006 0.00013 0.00007 2.04419 R18 2.93181 -0.00005 0.00031 -0.00011 0.00019 2.93200 R19 2.06333 0.00005 -0.00023 0.00030 0.00007 2.06340 R20 2.06448 0.00011 -0.00014 0.00020 0.00005 2.06454 R21 2.95587 -0.00037 -0.00004 -0.00089 -0.00093 2.95494 R22 2.87131 0.00007 -0.00012 0.00018 0.00006 2.87138 R23 2.88742 0.00004 0.00010 0.00016 0.00026 2.88768 R24 2.83510 -0.00010 0.00020 -0.00020 0.00000 2.83510 R25 2.06779 0.00011 -0.00015 0.00031 0.00016 2.06795 R26 2.06457 0.00001 0.00003 -0.00001 0.00002 2.06459 R27 2.06402 0.00002 -0.00007 0.00011 0.00004 2.06406 R28 2.06560 -0.00002 0.00005 -0.00005 -0.00000 2.06559 R29 2.59910 0.00002 -0.00003 0.00003 0.00001 2.59911 R30 2.04175 0.00000 0.00000 0.00000 0.00000 2.04175 R31 2.76580 -0.00000 -0.00005 -0.00001 -0.00005 2.76575 R32 2.69030 0.00003 -0.00021 0.00028 0.00007 2.69038 R33 2.65388 -0.00006 0.00016 -0.00023 -0.00007 2.65380 R34 2.65275 -0.00010 0.00021 -0.00035 -0.00014 2.65261 R35 2.61430 0.00002 -0.00005 0.00007 0.00001 2.61431 R36 2.05109 0.00001 -0.00008 0.00012 0.00004 2.05113 R37 2.65440 -0.00006 0.00019 -0.00027 -0.00008 2.65432 R38 2.04969 0.00001 -0.00002 0.00004 0.00003 2.04972 R39 2.65194 -0.00007 0.00013 -0.00021 -0.00008 2.65186 R40 2.61692 0.00002 -0.00006 0.00009 0.00003 2.61695 R41 2.04999 -0.00000 0.00001 -0.00000 0.00000 2.04999 R42 2.04945 0.00002 -0.00001 0.00003 0.00002 2.04948 R43 2.63763 -0.00001 -0.00003 -0.00002 -0.00006 2.63758 R44 2.63663 -0.00012 0.00012 -0.00015 -0.00003 2.63660 R45 2.62030 0.00002 -0.00001 0.00002 0.00001 2.62031 R46 2.04581 -0.00005 0.00008 -0.00012 -0.00004 2.04577 R47 2.62034 -0.00003 0.00001 -0.00006 -0.00005 2.62030 R48 2.62827 0.00005 -0.00001 0.00011 0.00009 2.62836 R49 2.04796 -0.00000 -0.00000 -0.00002 -0.00002 2.04794 R50 2.61772 -0.00005 0.00003 -0.00007 -0.00004 2.61768 R51 2.04835 0.00001 -0.00003 0.00007 0.00004 2.04838 A1 1.55996 -0.00004 0.00000 -0.00009 -0.00010 1.55986 A2 1.85500 0.00004 -0.00041 0.00034 -0.00007 1.85493 A3 1.91525 0.00009 0.00029 -0.00037 -0.00008 1.91516 A4 2.12431 -0.00008 -0.00103 0.00014 -0.00089 2.12342 A5 2.23791 -0.00001 0.00066 0.00018 0.00084 2.23875 A6 1.77508 -0.00006 -0.00043 0.00052 0.00010 1.77517 A7 1.77874 0.00007 -0.00028 0.00039 0.00011 1.77885 A8 1.95386 0.00000 -0.00007 0.00016 0.00007 1.95393 A9 2.02313 -0.00007 0.00045 -0.00058 -0.00013 2.02300 A10 2.11369 0.00001 -0.00027 0.00028 0.00002 2.11371 A11 2.14632 0.00006 -0.00019 0.00030 0.00011 2.14643 A12 1.93251 -0.00003 -0.00004 0.00004 0.00001 1.93252 A13 2.13622 -0.00007 0.00035 -0.00002 0.00033 2.13655 A14 2.21427 0.00010 -0.00032 -0.00001 -0.00033 2.21395 A15 1.96965 -0.00007 -0.00025 0.00016 -0.00009 1.96956 A16 1.87487 0.00001 0.00039 0.00042 0.00080 1.87567 A17 1.88774 0.00008 -0.00044 -0.00033 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-0.00209 -0.86277 D7 -2.95725 0.00005 -0.00209 0.00012 -0.00197 -2.95922 D8 0.00979 -0.00000 0.00016 -0.00023 -0.00006 0.00973 D9 3.04549 -0.00006 -0.00052 -0.00066 -0.00119 3.04430 D10 -0.01187 -0.00001 -0.00030 -0.00027 -0.00056 -0.01244 D11 -3.13429 -0.00008 -0.00022 -0.00079 -0.00101 -3.13530 D12 -3.03876 0.00006 0.00060 0.00020 0.00080 -3.03796 D13 0.12201 -0.00001 0.00067 -0.00032 0.00035 0.12236 D14 -1.33667 -0.00000 -0.00357 0.00057 -0.00299 -1.33966 D15 2.81223 -0.00001 -0.00370 -0.00034 -0.00404 2.80819 D16 0.77460 -0.00006 -0.00331 -0.00089 -0.00422 0.77038 D17 1.67794 -0.00006 -0.00446 0.00002 -0.00443 1.67351 D18 -0.45635 -0.00007 -0.00458 -0.00089 -0.00548 -0.46182 D19 -2.49398 -0.00012 -0.00420 -0.00144 -0.00566 -2.49963 D20 -0.00503 0.00001 0.00001 0.00067 0.00068 -0.00435 D21 3.12725 -0.00001 -0.00014 0.00007 -0.00006 3.12719 D22 -0.00170 -0.00001 -0.00018 -0.00083 -0.00101 -0.00271 D23 -3.13379 0.00001 -0.00002 -0.00022 -0.00025 -3.13404 D24 0.00803 0.00001 0.00027 0.00063 0.00090 0.00893 D25 3.12938 0.00008 0.00021 0.00118 0.00138 3.13077 D26 -0.00551 0.00002 -0.00018 0.00090 0.00072 -0.00479 D27 3.14124 -0.00004 0.00018 0.00106 0.00127 -3.14068 D28 0.00895 0.00001 0.00035 -0.00022 0.00013 0.00908 D29 -3.14086 0.00003 0.00043 -0.00036 0.00008 -3.14078 D30 1.22736 0.00007 -0.00220 0.00003 -0.00216 1.22520 D31 -2.94377 0.00000 -0.00164 -0.00048 -0.00212 -2.94589 D32 -0.82371 -0.00005 -0.00134 -0.00143 -0.00277 -0.82648 D33 -2.95390 0.00005 -0.00186 0.00097 -0.00088 -2.95479 D34 -0.84185 -0.00001 -0.00130 0.00046 -0.00084 -0.84269 D35 1.27821 -0.00006 -0.00100 -0.00049 -0.00149 1.27672 D36 -0.87315 0.00004 -0.00185 0.00107 -0.00078 -0.87393 D37 1.23890 -0.00002 -0.00129 0.00056 -0.00073 1.23817 D38 -2.92422 -0.00007 -0.00100 -0.00039 -0.00139 -2.92561 D39 -0.99765 -0.00001 0.00057 -0.00062 -0.00004 -0.99769 D40 1.14178 0.00003 0.00088 -0.00101 -0.00013 1.14165 D41 -3.08283 -0.00007 0.00086 -0.00094 -0.00008 -3.08291 D42 -3.10481 0.00010 -0.00008 0.00045 0.00037 -3.10444 D43 -0.96539 0.00014 0.00023 0.00007 0.00029 -0.96510 D44 1.09319 0.00005 0.00020 0.00014 0.00034 1.09353 D45 1.06039 0.00005 0.00008 0.00039 0.00047 1.06086 D46 -3.08337 0.00009 0.00039 0.00001 0.00039 -3.08298 D47 -1.02480 -0.00000 0.00036 0.00008 0.00044 -1.02436 D48 0.01166 0.00009 -0.00037 0.00177 0.00141 0.01306 D49 -3.10063 0.00008 -0.00026 0.00036 0.00011 -3.10052 D50 2.09492 0.00019 -0.00057 0.00205 0.00148 2.09640 D51 -1.01736 0.00018 -0.00046 0.00064 0.00018 -1.01719 D52 -2.08314 -0.00001 -0.00037 0.00130 0.00093 -2.08221 D53 1.08776 -0.00002 -0.00026 -0.00011 -0.00037 1.08739 D54 1.02305 -0.00011 0.00063 -0.00090 -0.00027 1.02278 D55 3.11941 -0.00010 0.00062 -0.00080 -0.00018 3.11923 D56 -1.07025 -0.00008 0.00040 -0.00035 0.00005 -1.07020 D57 -1.11724 0.00009 0.00008 -0.00060 -0.00053 -1.11777 D58 0.97912 0.00009 0.00007 -0.00051 -0.00044 0.97868 D59 3.07264 0.00011 -0.00015 -0.00006 -0.00021 3.07243 D60 3.09424 -0.00002 0.00071 -0.00109 -0.00038 3.09386 D61 -1.09259 -0.00001 0.00070 -0.00099 -0.00029 -1.09288 D62 1.00094 0.00001 0.00048 -0.00054 -0.00006 1.00087 D63 2.27291 -0.00004 0.00654 0.00011 0.00665 2.27956 D64 -0.87427 0.00003 0.00612 -0.00007 0.00604 -0.86823 D65 -1.86160 0.00001 0.00675 0.00018 0.00693 -1.85468 D66 1.27439 0.00008 0.00633 -0.00001 0.00633 1.28072 D67 0.21937 0.00007 0.00615 0.00061 0.00677 0.22613 D68 -2.92782 0.00014 0.00574 0.00043 0.00617 -2.92165 D69 -0.00827 -0.00004 -0.00036 -0.00055 -0.00092 -0.00919 D70 -3.14102 -0.00006 -0.00045 -0.00041 -0.00086 3.14130 D71 3.11528 0.00001 0.00046 -0.00035 0.00012 3.11540 D72 -0.01747 -0.00002 0.00037 -0.00020 0.00017 -0.01729 D73 3.00452 -0.00001 -0.00184 0.00072 -0.00112 3.00341 D74 -0.13764 0.00001 -0.00152 0.00048 -0.00104 -0.13868 D75 -0.14636 0.00002 -0.00175 0.00057 -0.00118 -0.14754 D76 2.99466 0.00003 -0.00143 0.00033 -0.00110 2.99356 D77 3.13631 0.00003 0.00023 -0.00007 0.00016 3.13647 D78 -0.01666 0.00002 0.00012 -0.00012 0.00001 -0.01666 D79 -0.00473 0.00001 -0.00009 0.00017 0.00009 -0.00464 D80 3.12549 0.00000 -0.00019 0.00013 -0.00007 3.12542 D81 -3.13783 -0.00003 -0.00028 0.00016 -0.00013 -3.13796 D82 -0.00244 -0.00002 -0.00008 0.00003 -0.00005 -0.00249 D83 0.00321 -0.00001 0.00003 -0.00008 -0.00005 0.00315 D84 3.13860 0.00000 0.00023 -0.00021 0.00002 3.13862 D85 0.00308 -0.00000 0.00006 -0.00015 -0.00009 0.00299 D86 3.13918 -0.00000 -0.00007 0.00001 -0.00005 3.13912 D87 -3.12727 0.00000 0.00016 -0.00010 0.00006 -3.12721 D88 0.00882 0.00000 0.00004 0.00006 0.00010 0.00892 D89 3.13957 0.00000 0.00000 0.00017 0.00017 3.13974 D90 0.00014 -0.00000 0.00004 0.00003 0.00006 0.00020 D91 0.00345 0.00000 0.00012 0.00001 0.00013 0.00359 D92 -3.13598 -0.00000 0.00016 -0.00013 0.00003 -3.13596 D93 -3.14106 -0.00000 -0.00006 -0.00008 -0.00014 -3.14120 D94 0.00251 -0.00000 -0.00004 -0.00008 -0.00012 0.00239 D95 -0.00163 0.00000 -0.00010 0.00007 -0.00003 -0.00166 D96 -3.14124 0.00000 -0.00007 0.00007 -0.00001 -3.14125 D97 -0.00008 0.00000 0.00006 -0.00004 0.00003 -0.00005 D98 -3.13543 -0.00001 -0.00015 0.00010 -0.00005 -3.13548 D99 3.13953 0.00001 0.00004 -0.00004 0.00000 3.13953 D100 0.00418 -0.00000 -0.00017 0.00010 -0.00007 0.00410 D101 -3.11980 -0.00004 0.00054 -0.00126 -0.00071 -3.12051 D102 0.01988 -0.00004 0.00046 -0.00158 -0.00111 0.01877 D103 -0.00598 -0.00003 0.00044 0.00006 0.00051 -0.00547 D104 3.13370 -0.00003 0.00036 -0.00026 0.00011 3.13381 D105 0.00521 0.00005 -0.00104 0.00045 -0.00059 0.00462 D106 3.11942 0.00004 -0.00066 0.00150 0.00085 3.12027 D107 -3.10808 0.00003 -0.00093 -0.00092 -0.00185 -3.10993 D108 0.00613 0.00002 -0.00055 0.00013 -0.00041 0.00571 D109 -3.14100 0.00001 -0.00023 -0.00005 -0.00028 -3.14129 D110 0.00143 0.00001 -0.00008 -0.00023 -0.00030 0.00113 D111 0.00251 0.00001 -0.00015 0.00027 0.00012 0.00263 D112 -3.13824 0.00001 0.00000 0.00009 0.00010 -3.13814 D113 -3.13739 0.00002 -0.00007 0.00002 -0.00005 -3.13744 D114 -0.00020 0.00001 0.00012 0.00009 0.00021 0.00001 D115 0.00336 0.00002 -0.00022 0.00019 -0.00003 0.00333 D116 3.14055 0.00000 -0.00003 0.00026 0.00023 3.14078 D117 -0.00331 -0.00002 0.00013 0.00000 0.00014 -0.00317 D118 3.13222 -0.00002 0.00031 0.00033 0.00064 3.13286 D119 -3.14045 -0.00001 -0.00006 -0.00007 -0.00013 -3.14058 D120 -0.00492 0.00000 0.00011 0.00026 0.00037 -0.00455 D121 3.11309 -0.00001 0.00064 0.00086 0.00150 3.11459 D122 -0.00147 0.00000 0.00026 -0.00017 0.00009 -0.00137 D123 -0.02257 -0.00002 0.00047 0.00054 0.00101 -0.02156 D124 -3.13713 -0.00001 0.00009 -0.00048 -0.00040 -3.13752 Item Value Threshold Converged? Maximum Force 0.000374 0.000002 NO RMS Force 0.000077 0.000001 NO Maximum Displacement 0.029759 0.000006 NO RMS Displacement 0.007128 0.000004 NO Predicted change in Energy=-3.104003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.889160 8.122164 6.739866 2 9 0 -1.803177 10.933605 2.987938 3 9 0 2.408153 9.347381 -0.047174 4 8 0 1.183535 8.322739 4.473445 5 7 0 1.088169 11.293721 4.943425 6 7 0 2.380691 11.061621 5.292680 7 7 0 2.201888 12.988565 4.093253 8 7 0 -0.464098 7.306793 6.532174 9 7 0 3.541933 3.951650 12.095222 10 6 0 2.995925 12.108967 4.759379 11 6 0 1.007703 12.434141 4.226809 12 6 0 0.043552 10.330788 5.215226 13 6 0 0.055955 9.133765 4.228167 14 6 0 -1.258556 8.307285 4.412843 15 6 0 -1.273395 7.083245 3.498194 16 6 0 -1.412836 7.886368 5.844570 17 6 0 -2.156430 7.391569 8.104106 18 6 0 -0.862118 7.022073 7.821389 19 6 0 2.790454 4.474539 11.367723 20 6 0 0.072038 6.371353 8.741146 21 6 0 -0.236910 6.214659 10.102081 22 6 0 0.647417 5.593357 10.965700 23 6 0 1.875737 5.112692 10.482887 24 6 0 2.197667 5.266648 9.125716 25 6 0 1.303389 5.888779 8.270745 26 6 0 0.173385 9.631473 2.797336 27 6 0 1.251582 9.249929 1.997322 28 6 0 1.355892 9.733704 0.702035 29 6 0 0.422238 10.597801 0.150411 30 6 0 -0.654279 10.990108 0.938907 31 6 0 -0.756092 10.505405 2.232551 32 1 0 4.063632 12.243895 4.866253 33 1 0 0.069107 12.816125 3.848280 34 1 0 1.018660 7.875533 5.323118 35 1 0 -2.100174 8.957307 4.154633 36 1 0 -2.713226 7.262507 9.020998 37 1 0 -1.175685 6.592064 10.494999 38 1 0 0.399221 5.479886 12.015472 39 1 0 3.145802 4.895666 8.751250 40 1 0 1.550149 6.002475 7.220793 41 1 0 2.003294 8.578980 2.393199 42 1 0 0.538957 10.954971 -0.866086 43 1 0 -1.411357 11.669914 0.565194 44 1 0 -0.910351 10.860078 5.168540 45 1 0 0.181007 9.958725 6.233186 46 1 0 -0.412757 6.443158 3.706099 47 1 0 -2.183982 6.499299 3.649379 48 1 0 -1.231908 7.385540 2.448581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.812538 0.000000 3 F 8.696354 5.428011 0.000000 4 O 4.665162 4.236013 4.794328 0.000000 5 N 5.394916 3.509059 5.516944 3.009437 0.000000 6 N 6.205327 4.778387 5.608334 3.099323 1.358846 7 N 7.523641 4.635205 5.517599 4.790775 2.199013 8 N 2.566883 5.244855 7.463353 2.825810 4.563907 9 N 9.350507 12.659404 13.335560 9.097249 10.539220 10 C 7.379102 5.248891 5.574475 4.207379 2.082794 11 C 6.331994 3.418692 5.454931 4.122545 1.349286 12 C 3.975342 2.955436 5.852459 2.425297 1.446493 13 C 4.000708 2.869488 4.884363 1.410448 2.498494 14 C 2.847485 3.037190 5.866712 2.442892 3.835028 15 C 3.768087 3.919987 5.590147 2.919583 5.039225 16 C 1.742609 4.195041 7.172667 2.968425 4.321706 17 C 1.712254 6.232654 9.544840 5.020373 5.978638 18 C 2.547310 6.288714 8.832667 4.133420 5.507565 19 C 8.184146 11.534374 12.417352 8.057413 9.522112 20 C 3.979844 7.578257 9.568111 4.822510 6.299596 21 C 4.688016 8.679440 10.946126 6.176019 7.359649 22 C 6.062995 9.907994 11.767594 7.063024 8.303987 23 C 6.765454 10.178001 11.362141 6.848134 8.337327 24 C 6.302543 9.262476 10.041842 5.657895 7.419443 25 C 4.990898 7.937825 9.075804 4.511985 6.350651 26 C 5.215433 2.374589 3.628516 2.354259 2.864542 27 C 6.396039 3.625967 2.350982 2.644901 3.589333 28 C 7.554663 4.079808 1.348262 4.030393 4.527110 29 C 7.779142 3.621711 2.355089 4.944098 4.888840 30 C 6.846234 2.349827 3.612394 4.794308 4.377725 31 C 5.526817 1.360277 4.068243 3.680732 3.372178 32 H 8.297012 6.297966 5.939037 4.881057 3.124446 33 H 6.256667 2.790970 5.716457 4.671542 2.134372 34 H 4.164019 4.771544 5.739082 0.974228 3.439914 35 H 2.829027 2.314117 6.175139 3.359623 4.030702 36 H 2.444080 7.120602 10.621062 6.081865 6.879527 37 H 4.402071 8.694751 11.470531 6.694794 7.619094 38 H 6.754784 10.774506 12.825784 8.098094 9.180913 39 H 7.132791 9.703858 9.888082 5.821935 7.724538 40 H 4.942856 7.312858 8.046608 3.614685 5.779023 41 H 6.560357 4.515218 2.590323 2.250575 3.835482 42 H 8.810634 4.509939 2.597856 5.987881 5.845238 43 H 7.273032 2.562296 4.511963 5.762940 5.055498 44 H 3.725711 2.357449 6.364306 3.362381 2.057379 45 H 3.613254 3.926705 6.691550 2.603498 2.066069 46 H 4.260912 4.755327 5.520788 2.582594 5.226061 47 H 3.561190 4.499510 6.547044 3.917167 5.947102 48 H 4.658779 3.634008 4.829871 3.288280 5.184678 6 7 8 9 10 6 N 0.000000 7 N 2.276776 0.000000 8 N 4.871129 6.733375 0.000000 9 N 9.908317 12.144672 7.632350 0.000000 10 C 1.326595 1.359379 6.178627 10.984286 0.000000 11 C 2.214721 1.323367 5.811248 11.844277 2.083841 12 C 2.449967 3.602917 3.337156 10.013313 3.476524 13 C 3.202221 4.413922 2.986089 10.044746 4.216329 14 C 4.648075 5.830197 2.474614 10.051627 5.716072 15 C 5.692100 6.877826 3.148011 10.339398 6.713833 16 C 4.977717 6.493516 1.307215 8.893953 6.200416 17 C 6.477566 8.149125 2.311308 7.761017 7.745179 18 C 5.764385 7.673732 1.378971 6.862129 7.080741 19 C 8.970157 11.213963 6.480456 1.169353 10.099353 20 C 6.262620 8.362216 2.458057 5.398607 7.571248 21 C 7.312675 9.377609 3.740134 4.834612 8.587115 22 C 8.067794 10.214499 4.881339 3.514149 9.299843 23 C 7.910941 10.147077 5.088913 2.593039 9.108306 24 C 6.950350 9.217033 4.239533 3.514860 8.155945 25 C 6.065290 8.286477 2.856116 4.836339 7.340647 26 C 3.625503 4.130895 4.445170 11.404306 4.237254 27 C 3.926385 4.390149 5.223430 11.631210 4.341173 28 C 4.887495 4.776002 6.572122 12.962085 4.979319 29 C 5.522101 4.942561 7.234862 14.020782 5.490907 30 C 5.307683 4.701215 6.699823 13.842379 5.401096 31 C 4.417372 4.286950 5.366855 12.597500 4.799364 32 H 2.100452 2.148989 6.902941 11.013241 1.081493 33 H 3.241604 2.153718 6.151449 12.595693 3.145860 34 H 3.465143 5.390333 1.995959 8.223451 4.706308 35 H 5.079512 5.895976 3.324703 10.951846 6.022366 36 H 7.367606 9.012700 3.354815 7.716193 8.616495 37 H 7.725858 9.659481 4.089153 5.638122 8.985315 38 H 8.959795 11.063065 5.843754 3.495497 10.165553 39 H 7.110984 9.385250 4.875367 3.497175 8.245557 40 H 5.477442 7.681908 2.496523 5.650942 6.740776 41 H 3.835743 4.730123 4.983733 10.858583 4.364050 42 H 6.429134 5.612120 8.309607 15.035287 6.246138 43 H 6.090876 5.219347 7.452448 14.732557 6.099843 44 H 3.299545 3.920807 3.832033 10.748402 4.121423 45 H 2.634301 4.224121 2.745596 9.041252 3.836588 46 H 5.625904 7.058938 2.955538 9.603362 6.695513 47 H 6.659690 7.844964 3.452616 10.517076 7.715693 48 H 5.886709 6.774200 4.155896 11.297736 6.747230 11 12 13 14 15 11 C 0.000000 12 C 2.516078 0.000000 13 C 3.434866 1.551548 0.000000 14 C 4.711845 2.536507 1.563686 0.000000 15 C 5.862284 3.902446 2.550424 1.528096 0.000000 16 C 5.399852 2.914161 2.515175 1.500271 2.483934 17 C 7.104414 4.671676 4.790908 3.907702 4.699919 18 C 6.760749 4.308123 4.267710 3.664303 4.343144 19 C 10.840947 8.927170 8.953164 8.913742 9.233077 20 C 7.616568 5.301892 5.291329 4.924685 5.459444 21 C 8.645799 6.395509 6.565807 6.147379 6.740925 22 C 9.609307 7.475016 7.634046 7.344254 7.853211 23 C 9.669313 7.637650 7.655205 7.541528 7.911134 24 C 8.762891 6.751123 6.597538 6.588028 6.856916 25 C 7.699520 5.536681 5.331835 5.224571 5.553720 26 C 3.254908 2.520335 1.519468 2.532547 3.012945 27 C 3.894778 3.603123 2.533710 3.608894 3.650020 28 C 4.453945 4.737894 3.805703 4.758163 4.664396 29 C 4.509094 5.085965 4.348063 5.122486 5.141491 30 C 3.956983 4.382759 3.843134 4.430680 4.711352 31 C 3.287561 3.092939 2.554075 3.136539 3.685191 32 H 3.127904 4.465737 5.112879 6.635372 7.549023 33 H 1.081739 2.836563 3.701926 4.734032 5.898371 34 H 4.688595 2.644004 1.925842 2.490126 3.035059 35 H 4.663955 2.758055 2.164586 1.094313 2.150950 36 H 7.973416 5.612315 5.843047 4.943958 5.710220 37 H 8.842356 6.583359 6.873890 6.319927 7.014705 38 H 10.459216 8.360688 8.608762 8.279032 8.826801 39 H 9.048240 7.188044 6.925815 7.061111 7.204818 40 H 7.115090 5.002642 4.581855 4.591901 4.795644 41 H 4.383559 3.856586 2.732585 3.846095 3.767615 42 H 5.324025 6.133301 5.431528 6.173199 6.109159 43 H 4.454584 5.053000 4.690674 5.112243 5.446013 44 H 2.653953 1.091906 2.190480 2.684972 4.145639 45 H 3.291908 1.092506 2.171704 2.848376 4.226565 46 H 6.179055 4.195158 2.780578 2.165602 1.092536 47 H 6.763330 4.700436 3.506099 2.169817 1.092254 48 H 5.802269 4.237406 2.807456 2.169942 1.093065 16 17 18 19 20 16 C 0.000000 17 C 2.429663 0.000000 18 C 2.226681 1.375390 0.000000 19 C 7.733916 6.605447 5.692777 0.000000 20 C 3.590303 2.532337 1.463570 4.229255 0.000000 21 C 4.722692 3.010245 2.498872 3.714136 1.404331 22 C 5.977333 4.391337 3.769166 2.450711 2.425897 23 C 6.326293 5.206750 4.269093 1.423686 2.805569 24 C 5.537561 4.951478 3.760993 2.450598 2.426224 25 C 4.153862 3.775777 2.485095 3.715200 1.403701 26 C 3.853197 6.213455 5.755202 10.338983 6.779936 27 C 4.874396 7.236080 6.584135 10.629060 7.426755 28 C 6.125698 8.521306 7.934590 11.978051 8.808007 29 C 6.568318 8.954927 8.560333 12.997341 9.580513 30 C 5.854412 8.157575 7.947142 12.770241 9.095899 31 C 4.509695 6.792060 6.586346 11.506551 7.754869 32 H 7.066601 8.527481 7.762942 10.210435 8.089151 33 H 5.521216 7.245058 7.086876 11.555510 8.091676 34 H 2.486806 4.248448 3.241463 7.158440 3.852475 35 H 2.115474 4.248887 4.327010 9.800109 5.695768 36 H 3.488540 1.080449 2.218889 6.600786 2.937715 37 H 4.833007 2.705077 2.726064 4.579936 2.163684 38 H 6.866931 5.048234 4.643237 2.673630 3.409248 39 H 6.178533 5.895930 4.631379 2.673865 3.409659 40 H 3.771249 4.055681 2.686880 4.590205 2.152291 41 H 4.905264 7.164335 6.332439 9.899906 6.992838 42 H 7.632740 10.021341 9.638616 14.026095 10.654880 43 H 6.495154 8.700262 8.634608 13.642701 9.855019 44 H 3.090706 4.711774 4.665857 9.638514 5.820417 45 H 2.643109 3.943887 3.497775 7.952923 4.378467 46 H 2.766960 4.825178 4.180033 8.534431 5.058841 47 H 2.708780 4.543291 4.407525 9.403059 5.570645 48 H 3.437485 5.730597 5.397770 10.208057 6.505784 21 22 23 24 25 21 C 0.000000 22 C 1.383433 0.000000 23 C 2.413011 1.404605 0.000000 24 C 2.789118 2.428076 1.403301 0.000000 25 C 2.415059 2.789328 2.413185 1.384830 0.000000 26 C 8.074792 9.124322 9.076623 7.949705 6.726283 27 C 8.781548 9.703985 9.461031 8.220438 7.117293 28 C 10.162754 11.089960 10.830007 9.571916 8.489498 29 C 10.894133 11.919129 11.788093 10.589118 9.428210 30 C 10.341319 11.461061 11.490542 10.388235 9.143953 31 C 8.978282 10.117605 10.201761 9.147950 7.874927 32 H 9.069743 9.649012 9.337426 8.384916 7.719909 33 H 9.098517 10.156795 10.325929 9.453925 8.310822 34 H 5.212816 6.097940 5.915326 4.759841 3.566058 35 H 6.809259 8.078122 8.404507 7.536847 6.159747 36 H 2.898080 4.226328 5.274221 5.302008 4.310824 37 H 1.085411 2.131355 3.391145 3.874424 3.404074 38 H 2.146071 1.084665 2.159571 3.410362 3.873976 39 H 3.873916 3.410643 2.158409 1.084810 2.147474 40 H 3.397120 3.873839 3.396908 2.142301 1.084536 41 H 8.368715 9.178241 8.801958 7.505738 6.501738 42 H 11.973855 12.990374 12.834266 11.616559 10.475320 43 H 11.049495 12.220213 12.335428 11.283147 10.008341 44 H 6.809792 7.985741 8.308852 7.523661 6.264035 45 H 5.400096 6.455282 6.664541 5.869347 4.687840 46 H 6.402477 7.385657 7.275451 6.129497 4.908002 47 H 6.746071 7.897221 8.068508 7.120993 5.821642 48 H 7.806218 8.904218 8.909173 7.799732 6.524233 26 27 28 29 30 26 C 0.000000 27 C 1.395746 0.000000 28 C 2.408124 1.386610 0.000000 29 C 2.828768 2.432210 1.386601 0.000000 30 C 2.446360 2.789403 2.382320 1.390870 0.000000 31 C 1.395229 2.379560 2.720014 2.394223 1.385214 32 H 5.122420 5.010212 5.565395 6.181305 6.265358 33 H 3.355200 4.188323 4.588681 4.326649 3.510282 34 H 3.190203 3.606125 4.992087 5.875658 5.632106 35 H 2.732366 3.996734 4.946475 5.008749 4.069863 36 H 7.257996 8.306719 9.584868 9.982116 9.135342 37 H 8.385227 9.228564 10.591550 11.207577 10.532501 38 H 10.112404 10.737927 12.124522 12.921813 12.416228 39 H 8.167755 8.256102 9.560348 10.672702 10.612047 40 H 5.884902 6.157901 7.513588 8.507614 8.318538 41 H 2.149333 1.082572 2.147686 3.406681 3.871847 42 H 3.912281 3.407947 2.148925 1.083725 2.164034 43 H 3.413078 3.872797 3.380134 2.164150 1.083958 44 H 2.882111 4.162110 5.133639 5.198673 4.239372 45 H 3.451408 4.426180 5.659030 6.121010 5.458099 46 H 3.366715 3.683464 4.793768 5.531835 5.328269 47 H 4.011692 4.700889 5.628404 5.986058 5.463884 48 H 2.672207 3.138041 3.906534 4.282103 3.950403 31 32 33 34 35 31 C 0.000000 32 H 5.760944 0.000000 33 H 2.937850 4.161724 0.000000 34 H 4.429173 5.344452 5.242733 0.000000 35 H 2.810260 7.021436 4.437353 3.501817 0.000000 36 H 7.773659 9.380935 8.083382 5.289338 5.189383 37 H 9.151959 9.543397 9.190610 5.762881 6.830030 38 H 11.058758 10.501955 10.983278 7.135154 8.951661 39 H 9.443907 8.362540 9.810139 5.015618 8.071312 40 H 7.104764 7.128588 7.745524 2.718822 5.608674 41 H 3.369144 4.877765 4.879727 3.169979 4.481543 42 H 3.388334 6.851596 5.090177 6.929596 6.013592 43 H 2.136711 6.985991 3.779448 6.552874 4.551568 44 H 2.961354 5.171735 2.555101 3.557034 2.462564 45 H 4.145129 4.708002 3.723578 2.422721 3.244535 46 H 4.334867 7.418393 6.392739 2.591409 3.060965 47 H 4.482762 8.574022 6.709565 3.866826 2.510799 48 H 3.163325 7.582314 5.757000 3.683492 2.476883 36 37 38 39 40 36 H 0.000000 37 H 2.232982 0.000000 38 H 4.672466 2.455424 0.000000 39 H 6.324785 4.959201 4.305829 0.000000 40 H 4.796330 4.300955 4.958496 2.472536 0.000000 41 H 8.240532 8.927088 10.235505 7.436191 5.490844 42 H 11.043795 12.290208 13.997521 11.662074 9.536631 43 H 9.623966 11.155319 13.141670 11.561559 9.229700 44 H 5.570845 6.830631 8.805790 8.053720 5.819116 45 H 4.839223 5.598042 7.317271 6.384765 4.301375 46 H 5.849072 6.833257 8.404336 6.364874 4.049724 47 H 5.451319 6.920100 8.814967 7.550319 5.190911 48 H 6.738405 8.085642 9.890273 8.067680 5.694446 41 42 43 44 45 41 H 0.000000 42 H 4.290985 0.000000 43 H 4.955332 2.522584 0.000000 44 H 4.625500 6.206948 4.700812 0.000000 45 H 4.468772 7.177764 6.131062 1.771150 0.000000 46 H 3.481773 6.493619 6.179115 4.679265 4.370119 47 H 4.841109 6.903393 6.069960 4.790238 4.923095 48 H 3.448753 5.183032 4.683504 4.424250 4.789660 46 47 48 46 H 0.000000 47 H 1.773022 0.000000 48 H 1.772130 1.770250 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2419216 0.0696310 0.0645369 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3552360150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.004389 -0.002131 0.002174 Rot= 1.000000 0.000066 0.000027 -0.000124 Ang= 0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3297. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1731 1612. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3297. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 2938 2736. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28905810 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000036762 -0.000044644 -0.000042653 2 9 -0.000004314 0.000132382 0.000128068 3 9 -0.000090826 0.000034567 0.000048234 4 8 0.000014743 0.000087396 -0.000091913 5 7 -0.000134718 0.000003075 0.000054320 6 7 -0.000096353 -0.000165795 0.000041212 7 7 -0.000035967 -0.000187358 -0.000035547 8 7 0.000058356 0.000005383 -0.000020796 9 7 -0.000091550 -0.000002865 -0.000094200 10 6 0.000046975 0.000183950 -0.000048976 11 6 0.000103374 0.000075291 0.000038828 12 6 0.000073880 0.000078163 0.000016587 13 6 0.000014450 -0.000001819 -0.000008384 14 6 0.000110525 -0.000046311 -0.000066957 15 6 -0.000052620 -0.000032192 0.000008112 16 6 -0.000129326 0.000112487 0.000032450 17 6 0.000062663 0.000035333 0.000029772 18 6 -0.000036325 -0.000034685 0.000004924 19 6 0.000113326 0.000047298 0.000110191 20 6 0.000026492 -0.000003904 -0.000001698 21 6 0.000029861 -0.000010411 -0.000021605 22 6 0.000004568 0.000009054 -0.000027337 23 6 0.000016944 -0.000052100 -0.000009373 24 6 -0.000045248 0.000014416 0.000020131 25 6 -0.000017708 0.000019299 0.000008296 26 6 0.000014557 -0.000057453 -0.000032693 27 6 -0.000027483 -0.000028322 -0.000019250 28 6 0.000074957 -0.000030249 -0.000089965 29 6 0.000009123 -0.000038615 0.000019766 30 6 -0.000035731 0.000021028 0.000046192 31 6 0.000123038 -0.000041140 -0.000145205 32 1 0.000006395 -0.000007959 0.000022320 33 1 -0.000125508 -0.000088890 -0.000030844 34 1 -0.000033451 -0.000002025 0.000029276 35 1 0.000001782 0.000053681 0.000011955 36 1 -0.000015392 0.000016667 -0.000000778 37 1 -0.000004276 -0.000009510 -0.000001210 38 1 0.000012887 -0.000008078 0.000007184 39 1 0.000003936 -0.000005234 0.000006481 40 1 -0.000003126 -0.000004531 -0.000005480 41 1 0.000002436 0.000039052 0.000031161 42 1 0.000003270 -0.000008153 -0.000002460 43 1 -0.000001539 0.000003880 -0.000000912 44 1 0.000015846 0.000042339 0.000021947 45 1 -0.000024292 -0.000119287 0.000030160 46 1 0.000020152 0.000015079 0.000008839 47 1 -0.000001363 -0.000001573 0.000005313 48 1 0.000005819 0.000003284 0.000016518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187358 RMS 0.000057164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000305224 RMS 0.000053580 Search for a local minimum. Step number 27 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 DE= -3.58D-06 DEPred=-3.10D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 2.3784D-01 6.4570D-02 Trust test= 1.15D+00 RLast= 2.15D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00176 0.00252 0.00378 0.00651 0.00799 Eigenvalues --- 0.00865 0.01166 0.01269 0.01477 0.01597 Eigenvalues --- 0.01798 0.01810 0.01894 0.02034 0.02047 Eigenvalues --- 0.02118 0.02128 0.02133 0.02170 0.02176 Eigenvalues --- 0.02181 0.02206 0.02209 0.02213 0.02221 Eigenvalues --- 0.02229 0.02240 0.02254 0.02257 0.02271 Eigenvalues --- 0.02380 0.02442 0.02454 0.02615 0.02749 Eigenvalues --- 0.03391 0.04433 0.04654 0.05019 0.05265 Eigenvalues --- 0.05568 0.05587 0.05663 0.05913 0.06737 Eigenvalues --- 0.07529 0.08213 0.08608 0.09720 0.12546 Eigenvalues --- 0.15190 0.15814 0.15949 0.15986 0.15993 Eigenvalues --- 0.15997 0.16000 0.16003 0.16006 0.16010 Eigenvalues --- 0.16015 0.16043 0.16132 0.16598 0.17049 Eigenvalues --- 0.18700 0.19729 0.20468 0.22054 0.22242 Eigenvalues --- 0.22579 0.22839 0.23111 0.23531 0.23729 Eigenvalues --- 0.24237 0.24645 0.24863 0.24968 0.24983 Eigenvalues --- 0.25056 0.25217 0.25331 0.26065 0.26715 Eigenvalues --- 0.28981 0.29511 0.29618 0.30133 0.30987 Eigenvalues --- 0.32779 0.33436 0.34387 0.34463 0.34528 Eigenvalues --- 0.34618 0.34699 0.34925 0.35242 0.35389 Eigenvalues --- 0.35394 0.35447 0.35458 0.35498 0.35531 Eigenvalues --- 0.35837 0.35944 0.36094 0.36500 0.37345 Eigenvalues --- 0.38426 0.39568 0.41448 0.41668 0.42279 Eigenvalues --- 0.43058 0.44202 0.44842 0.45188 0.46202 Eigenvalues --- 0.46564 0.46714 0.46907 0.47158 0.47535 Eigenvalues --- 0.47944 0.48606 0.48857 0.49867 0.51449 Eigenvalues --- 0.52780 0.53265 0.53865 0.55792 0.58387 Eigenvalues --- 0.63081 0.64335 1.21956 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.65445908D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.30040 0.03299 -0.41474 -0.06192 -0.16398 RFO-DIIS coefs: -1.92774 -0.94251 0.54838 2.62913 Iteration 1 RMS(Cart)= 0.00719433 RMS(Int)= 0.00001722 Iteration 2 RMS(Cart)= 0.00002392 RMS(Int)= 0.00000761 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29305 -0.00007 -0.00016 0.00004 -0.00013 3.29292 R2 3.23569 0.00003 0.00005 0.00001 0.00006 3.23575 R3 2.57055 0.00011 -0.00005 0.00016 0.00011 2.57066 R4 2.54785 -0.00011 0.00002 -0.00010 -0.00009 2.54776 R5 2.66536 -0.00007 0.00007 -0.00002 0.00005 2.66541 R6 1.84102 0.00003 0.00017 -0.00008 0.00009 1.84111 R7 2.56785 -0.00005 -0.00000 -0.00002 -0.00002 2.56782 R8 2.54978 -0.00011 -0.00026 0.00019 -0.00007 2.54971 R9 2.73347 -0.00031 -0.00023 0.00004 -0.00020 2.73328 R10 2.50690 0.00013 0.00008 0.00002 0.00010 2.50700 R11 2.56885 -0.00002 -0.00006 -0.00008 -0.00014 2.56872 R12 2.50080 -0.00007 -0.00002 0.00003 0.00001 2.50081 R13 2.47028 0.00003 -0.00009 0.00009 -0.00000 2.47028 R14 2.60588 0.00000 0.00001 0.00001 0.00002 2.60590 R15 2.20976 -0.00012 -0.00017 0.00008 -0.00008 2.20968 R16 2.04373 0.00001 0.00003 -0.00002 0.00001 2.04373 R17 2.04419 0.00009 0.00014 -0.00009 0.00005 2.04424 R18 2.93200 -0.00007 -0.00002 0.00025 0.00023 2.93223 R19 2.06340 0.00001 -0.00002 -0.00002 -0.00004 2.06336 R20 2.06454 0.00007 0.00007 -0.00004 0.00004 2.06457 R21 2.95494 -0.00012 -0.00092 0.00058 -0.00034 2.95460 R22 2.87138 0.00003 0.00003 0.00000 0.00003 2.87141 R23 2.88768 -0.00001 0.00023 -0.00011 0.00012 2.88780 R24 2.83510 -0.00003 -0.00001 0.00007 0.00007 2.83517 R25 2.06795 0.00003 0.00012 -0.00001 0.00011 2.06807 R26 2.06459 0.00001 0.00001 0.00003 0.00005 2.06464 R27 2.06406 0.00000 0.00003 -0.00004 -0.00001 2.06405 R28 2.06559 -0.00001 -0.00000 -0.00004 -0.00004 2.06556 R29 2.59911 -0.00000 -0.00001 -0.00001 -0.00001 2.59910 R30 2.04175 0.00000 -0.00001 0.00002 0.00001 2.04176 R31 2.76575 0.00001 0.00001 -0.00002 -0.00001 2.76574 R32 2.69038 0.00000 0.00001 0.00002 0.00003 2.69041 R33 2.65380 -0.00002 -0.00006 0.00003 -0.00003 2.65377 R34 2.65261 -0.00003 -0.00011 0.00004 -0.00007 2.65254 R35 2.61431 0.00000 0.00004 -0.00003 0.00001 2.61432 R36 2.05113 0.00000 0.00000 0.00002 0.00002 2.05115 R37 2.65432 -0.00002 -0.00009 0.00006 -0.00003 2.65429 R38 2.04972 0.00001 0.00001 0.00000 0.00001 2.04973 R39 2.65186 -0.00002 -0.00008 0.00003 -0.00005 2.65181 R40 2.61695 0.00001 0.00005 -0.00004 0.00001 2.61696 R41 2.04999 0.00000 -0.00001 0.00001 0.00001 2.05000 R42 2.04948 0.00000 0.00000 -0.00001 -0.00000 2.04947 R43 2.63758 -0.00002 -0.00006 0.00000 -0.00006 2.63752 R44 2.63660 -0.00002 0.00007 0.00001 0.00009 2.63669 R45 2.62031 0.00001 -0.00004 0.00006 0.00002 2.62033 R46 2.04577 -0.00001 -0.00002 0.00004 0.00001 2.04578 R47 2.62030 -0.00002 -0.00009 0.00006 -0.00003 2.62026 R48 2.62836 0.00002 0.00006 0.00001 0.00007 2.62843 R49 2.04794 0.00000 -0.00002 0.00001 -0.00001 2.04794 R50 2.61768 -0.00004 -0.00001 -0.00005 -0.00006 2.61762 R51 2.04838 0.00000 0.00002 -0.00001 0.00001 2.04839 A1 1.55986 0.00000 -0.00003 0.00004 0.00000 1.55986 A2 1.85493 -0.00006 -0.00064 0.00038 -0.00026 1.85467 A3 1.91516 0.00011 0.00004 -0.00003 0.00001 1.91517 A4 2.12342 0.00006 -0.00058 -0.00008 -0.00066 2.12276 A5 2.23875 -0.00017 0.00050 0.00016 0.00067 2.23942 A6 1.77517 -0.00009 0.00004 -0.00003 0.00002 1.77519 A7 1.77885 0.00004 0.00012 -0.00004 0.00009 1.77894 A8 1.95393 0.00000 0.00011 -0.00006 0.00003 1.95396 A9 2.02300 -0.00003 -0.00019 0.00011 -0.00008 2.02292 A10 2.11371 -0.00000 0.00002 -0.00007 -0.00005 2.11366 A11 2.14643 0.00004 0.00016 -0.00004 0.00013 2.14656 A12 1.93252 -0.00002 -0.00003 -0.00001 -0.00003 1.93248 A13 2.13655 -0.00011 0.00006 0.00003 0.00009 2.13664 A14 2.21395 0.00013 -0.00003 -0.00000 -0.00003 2.21392 A15 1.96956 -0.00008 -0.00020 0.00013 -0.00008 1.96948 A16 1.87567 -0.00003 0.00062 -0.00010 0.00051 1.87618 A17 1.88697 0.00012 -0.00058 0.00009 -0.00050 1.88647 A18 1.93238 0.00004 0.00048 -0.00003 0.00044 1.93282 A19 1.90606 -0.00003 -0.00027 -0.00017 -0.00042 1.90564 A20 1.89108 -0.00000 -0.00004 0.00010 0.00005 1.89113 A21 1.91706 0.00006 -0.00039 0.00008 -0.00031 1.91675 A22 1.92580 0.00004 0.00059 -0.00036 0.00024 1.92604 A23 1.86536 -0.00010 0.00014 -0.00030 -0.00017 1.86519 A24 1.90278 -0.00021 -0.00062 0.00055 -0.00008 1.90271 A25 1.92514 0.00011 0.00084 -0.00000 0.00084 1.92598 A26 1.92763 0.00010 -0.00053 0.00002 -0.00051 1.92712 A27 1.93998 0.00008 0.00025 0.00010 0.00035 1.94033 A28 1.92564 -0.00017 -0.00002 0.00030 0.00028 1.92592 A29 1.88042 0.00002 -0.00030 -0.00004 -0.00035 1.88008 A30 1.92354 0.00007 0.00018 -0.00057 -0.00038 1.92316 A31 1.90404 -0.00002 -0.00008 0.00015 0.00008 1.90411 A32 1.88887 0.00002 -0.00005 0.00006 0.00001 1.88888 A33 1.92596 -0.00003 -0.00017 -0.00007 -0.00024 1.92572 A34 1.93210 0.00001 0.00017 -0.00006 0.00010 1.93220 A35 1.93143 -0.00001 -0.00005 0.00003 -0.00001 1.93141 A36 1.89353 0.00001 0.00006 0.00003 0.00009 1.89362 A37 1.89111 0.00001 -0.00001 -0.00002 -0.00002 1.89108 A38 1.88852 0.00001 -0.00001 0.00009 0.00009 1.88861 A39 1.98735 0.00001 0.00001 -0.00002 0.00002 1.98737 A40 2.14058 0.00010 -0.00002 0.00015 0.00019 2.14078 A41 2.15524 -0.00011 -0.00015 -0.00013 -0.00022 2.15502 A42 1.93217 0.00000 0.00006 -0.00006 0.00001 1.93218 A43 2.10201 -0.00002 -0.00005 -0.00001 -0.00007 2.10194 A44 2.24888 0.00002 -0.00001 0.00005 0.00004 2.24893 A45 1.99142 -0.00002 -0.00016 0.00010 -0.00006 1.99136 A46 2.08875 -0.00003 0.00007 -0.00008 -0.00001 2.08874 A47 2.20299 0.00004 0.00010 -0.00003 0.00007 2.20306 A48 2.11555 0.00002 -0.00000 -0.00002 -0.00002 2.11553 A49 2.09689 -0.00000 0.00007 -0.00001 0.00006 2.09695 A50 2.07075 -0.00002 -0.00007 0.00003 -0.00005 2.07070 A51 2.11116 0.00001 0.00005 -0.00002 0.00003 2.11119 A52 2.09704 -0.00001 -0.00001 -0.00001 -0.00002 2.09703 A53 2.07492 -0.00001 -0.00004 0.00003 -0.00001 2.07492 A54 2.09221 0.00001 0.00003 0.00001 0.00004 2.09225 A55 2.10005 0.00001 0.00001 0.00002 0.00003 2.10008 A56 2.09091 -0.00002 -0.00004 -0.00003 -0.00007 2.09084 A57 2.09626 0.00001 0.00002 0.00002 0.00004 2.09630 A58 2.09770 0.00002 0.00006 -0.00001 0.00005 2.09776 A59 2.08922 -0.00003 -0.00008 -0.00001 -0.00009 2.08912 A60 2.09235 0.00003 0.00006 0.00001 0.00007 2.09243 A61 2.09074 -0.00002 -0.00004 -0.00001 -0.00005 2.09069 A62 2.10009 -0.00000 -0.00002 -0.00000 -0.00002 2.10007 A63 2.11067 -0.00000 0.00002 -0.00002 0.00000 2.11067 A64 2.08057 -0.00000 0.00006 0.00002 0.00008 2.08065 A65 2.09193 0.00000 -0.00009 0.00000 -0.00008 2.09185 A66 2.10587 -0.00001 0.00009 -0.00001 0.00008 2.10595 A67 2.13515 0.00002 -0.00013 0.00001 -0.00012 2.13503 A68 2.04185 -0.00001 0.00007 0.00002 0.00009 2.04193 A69 2.09228 0.00000 -0.00008 -0.00001 -0.00008 2.09220 A70 2.09003 -0.00003 -0.00006 -0.00008 -0.00014 2.08990 A71 2.10087 0.00002 0.00013 0.00009 0.00022 2.10109 A72 2.06898 0.00002 -0.00004 0.00008 0.00004 2.06902 A73 2.07488 -0.00001 -0.00005 0.00001 -0.00005 2.07484 A74 2.13932 -0.00001 0.00010 -0.00009 0.00001 2.13933 A75 2.06167 0.00001 -0.00002 0.00012 0.00009 2.06177 A76 2.10135 -0.00002 0.00006 -0.00013 -0.00006 2.10129 A77 2.12015 0.00000 -0.00004 0.00001 -0.00003 2.12012 A78 2.08016 -0.00002 -0.00001 -0.00010 -0.00011 2.08005 A79 2.12002 0.00001 -0.00002 0.00004 0.00002 2.12004 A80 2.08299 0.00001 0.00003 0.00006 0.00009 2.08308 A81 2.07737 -0.00005 -0.00007 -0.00006 -0.00013 2.07723 A82 2.05447 0.00002 0.00013 0.00002 0.00015 2.05462 A83 2.15106 0.00003 -0.00006 0.00006 0.00001 2.15107 A84 3.14106 0.00002 0.00199 -0.00167 0.00031 3.14137 A85 3.14018 0.00011 0.00037 0.00176 0.00213 3.14231 D1 -0.00031 0.00002 -0.00003 0.00080 0.00077 0.00046 D2 3.13563 0.00005 -0.00030 -0.00007 -0.00033 3.13530 D3 0.00529 -0.00002 0.00012 -0.00099 -0.00086 0.00443 D4 -3.12095 -0.00002 -0.00044 0.00023 -0.00020 -3.12114 D5 1.23541 -0.00010 -0.00097 0.00021 -0.00076 1.23465 D6 -0.86277 0.00010 -0.00032 -0.00029 -0.00062 -0.86339 D7 -2.95922 0.00001 -0.00011 0.00007 -0.00003 -2.95925 D8 0.00973 0.00001 0.00011 -0.00069 -0.00058 0.00915 D9 3.04430 -0.00004 -0.00014 -0.00018 -0.00035 3.04395 D10 -0.01244 0.00002 -0.00007 0.00106 0.00099 -0.01145 D11 -3.13530 -0.00005 -0.00078 0.00007 -0.00070 -3.13600 D12 -3.03796 0.00006 0.00034 0.00052 0.00084 -3.03712 D13 0.12236 -0.00001 -0.00037 -0.00046 -0.00084 0.12151 D14 -1.33966 -0.00003 -0.00551 -0.00026 -0.00576 -1.34542 D15 2.80819 -0.00000 -0.00639 -0.00023 -0.00662 2.80157 D16 0.77038 -0.00004 -0.00634 -0.00034 -0.00669 0.76370 D17 1.67351 -0.00007 -0.00589 0.00033 -0.00555 1.66796 D18 -0.46182 -0.00004 -0.00677 0.00037 -0.00640 -0.46823 D19 -2.49963 -0.00008 -0.00672 0.00026 -0.00647 -2.50611 D20 -0.00435 -0.00004 -0.00012 0.00013 0.00001 -0.00434 D21 3.12719 -0.00001 -0.00020 0.00045 0.00025 3.12744 D22 -0.00271 0.00006 0.00008 0.00047 0.00055 -0.00216 D23 -3.13404 0.00002 0.00016 0.00015 0.00031 -3.13373 D24 0.00893 -0.00004 -0.00000 -0.00089 -0.00090 0.00803 D25 3.13077 0.00003 0.00074 0.00015 0.00088 3.13165 D26 -0.00479 -0.00002 -0.00008 -0.00037 -0.00045 -0.00524 D27 -3.14068 -0.00005 0.00012 0.00051 0.00066 -3.14002 D28 0.00908 0.00000 0.00018 -0.00042 -0.00024 0.00884 D29 -3.14078 0.00003 0.00067 -0.00071 -0.00004 -3.14082 D30 1.22520 0.00006 -0.00563 -0.00009 -0.00570 1.21950 D31 -2.94589 0.00002 -0.00551 -0.00014 -0.00565 -2.95154 D32 -0.82648 0.00008 -0.00605 0.00024 -0.00581 -0.83229 D33 -2.95479 -0.00000 -0.00464 -0.00016 -0.00479 -2.95957 D34 -0.84269 -0.00005 -0.00452 -0.00021 -0.00474 -0.84742 D35 1.27672 0.00001 -0.00506 0.00017 -0.00489 1.27183 D36 -0.87393 -0.00001 -0.00456 -0.00016 -0.00473 -0.87866 D37 1.23817 -0.00005 -0.00445 -0.00022 -0.00468 1.23349 D38 -2.92561 0.00001 -0.00499 0.00016 -0.00483 -2.93044 D39 -0.99769 0.00003 -0.00054 -0.00001 -0.00054 -0.99823 D40 1.14165 0.00006 -0.00013 -0.00045 -0.00058 1.14107 D41 -3.08291 -0.00001 -0.00039 -0.00023 -0.00062 -3.08353 D42 -3.10444 0.00007 -0.00003 -0.00023 -0.00025 -3.10469 D43 -0.96510 0.00009 0.00038 -0.00067 -0.00030 -0.96539 D44 1.09353 0.00003 0.00012 -0.00045 -0.00034 1.09319 D45 1.06086 0.00000 -0.00033 -0.00060 -0.00092 1.05994 D46 -3.08298 0.00003 0.00008 -0.00104 -0.00096 -3.08395 D47 -1.02436 -0.00004 -0.00019 -0.00082 -0.00100 -1.02536 D48 0.01306 0.00008 0.00177 0.00160 0.00338 0.01645 D49 -3.10052 0.00010 0.00043 0.00071 0.00115 -3.09937 D50 2.09640 0.00016 0.00186 0.00152 0.00337 2.09977 D51 -1.01719 0.00017 0.00052 0.00063 0.00114 -1.01604 D52 -2.08221 0.00003 0.00128 0.00222 0.00349 -2.07872 D53 1.08739 0.00005 -0.00007 0.00133 0.00126 1.08865 D54 1.02278 -0.00006 0.00069 -0.00106 -0.00037 1.02242 D55 3.11923 -0.00006 0.00076 -0.00111 -0.00034 3.11889 D56 -1.07020 -0.00005 0.00084 -0.00101 -0.00017 -1.07037 D57 -1.11777 0.00005 0.00042 -0.00112 -0.00070 -1.11847 D58 0.97868 0.00005 0.00050 -0.00117 -0.00067 0.97800 D59 3.07243 0.00006 0.00057 -0.00107 -0.00051 3.07192 D60 3.09386 -0.00000 0.00042 -0.00095 -0.00053 3.09333 D61 -1.09288 -0.00000 0.00049 -0.00100 -0.00051 -1.09338 D62 1.00087 0.00001 0.00057 -0.00090 -0.00034 1.00054 D63 2.27956 -0.00003 0.00372 0.00041 0.00412 2.28368 D64 -0.86823 0.00001 0.00346 -0.00055 0.00291 -0.86532 D65 -1.85468 0.00001 0.00414 0.00036 0.00450 -1.85018 D66 1.28072 0.00004 0.00389 -0.00060 0.00329 1.28401 D67 0.22613 0.00004 0.00413 0.00025 0.00438 0.23051 D68 -2.92165 0.00007 0.00387 -0.00070 0.00317 -2.91849 D69 -0.00919 0.00001 -0.00020 0.00102 0.00081 -0.00838 D70 3.14130 -0.00001 -0.00073 0.00133 0.00060 -3.14128 D71 3.11540 0.00001 0.00041 -0.00034 0.00008 3.11547 D72 -0.01729 -0.00002 -0.00011 -0.00003 -0.00013 -0.01743 D73 3.00341 -0.00001 -0.00063 0.00041 -0.00022 3.00319 D74 -0.13868 0.00000 -0.00029 -0.00014 -0.00043 -0.13911 D75 -0.14754 0.00002 -0.00008 0.00008 0.00000 -0.14753 D76 2.99356 0.00003 0.00026 -0.00047 -0.00021 2.99335 D77 3.13647 0.00002 0.00057 -0.00061 -0.00004 3.13642 D78 -0.01666 0.00002 0.00050 -0.00045 0.00006 -0.01660 D79 -0.00464 0.00001 0.00023 -0.00007 0.00017 -0.00447 D80 3.12542 0.00000 0.00017 0.00010 0.00027 3.12569 D81 -3.13796 -0.00002 -0.00056 0.00067 0.00011 -3.13784 D82 -0.00249 -0.00001 -0.00039 0.00029 -0.00009 -0.00258 D83 0.00315 -0.00001 -0.00023 0.00013 -0.00009 0.00306 D84 3.13862 -0.00000 -0.00006 -0.00024 -0.00030 3.13832 D85 0.00299 -0.00000 -0.00010 0.00000 -0.00010 0.00290 D86 3.13912 -0.00000 -0.00004 0.00002 -0.00002 3.13910 D87 -3.12721 0.00000 -0.00003 -0.00016 -0.00019 -3.12740 D88 0.00892 -0.00000 0.00003 -0.00014 -0.00012 0.00880 D89 3.13974 -0.00000 0.00011 -0.00008 0.00004 3.13978 D90 0.00020 -0.00001 -0.00005 0.00000 -0.00005 0.00015 D91 0.00359 -0.00000 0.00006 -0.00010 -0.00004 0.00355 D92 -3.13596 -0.00000 -0.00011 -0.00002 -0.00013 -3.13608 D93 -3.14120 0.00000 -0.00011 0.00014 0.00004 -3.14117 D94 0.00239 0.00000 -0.00008 0.00015 0.00007 0.00246 D95 -0.00166 0.00001 0.00006 0.00006 0.00012 -0.00154 D96 -3.14125 0.00000 0.00008 0.00007 0.00015 -3.14110 D97 -0.00005 -0.00000 0.00008 -0.00013 -0.00005 -0.00010 D98 -3.13548 -0.00000 -0.00009 0.00025 0.00016 -3.13532 D99 3.13953 0.00000 0.00006 -0.00014 -0.00008 3.13945 D100 0.00410 -0.00000 -0.00012 0.00024 0.00012 0.00423 D101 -3.12051 -0.00003 -0.00054 -0.00122 -0.00177 -3.12228 D102 0.01877 -0.00002 -0.00084 -0.00109 -0.00193 0.01684 D103 -0.00547 -0.00005 0.00073 -0.00038 0.00035 -0.00513 D104 3.13381 -0.00004 0.00043 -0.00024 0.00018 3.13399 D105 0.00462 0.00009 0.00020 0.00042 0.00062 0.00524 D106 3.12027 0.00002 0.00058 0.00114 0.00173 3.12199 D107 -3.10993 0.00010 -0.00110 -0.00044 -0.00153 -3.11147 D108 0.00571 0.00003 -0.00071 0.00028 -0.00043 0.00528 D109 -3.14129 0.00002 -0.00036 0.00024 -0.00012 -3.14140 D110 0.00113 0.00002 -0.00032 0.00017 -0.00015 0.00098 D111 0.00263 0.00001 -0.00006 0.00011 0.00005 0.00268 D112 -3.13814 0.00001 -0.00002 0.00003 0.00002 -3.13812 D113 -3.13744 0.00002 -0.00011 0.00008 -0.00003 -3.13747 D114 0.00001 -0.00000 0.00023 -0.00014 0.00009 0.00010 D115 0.00333 0.00002 -0.00015 0.00016 0.00000 0.00333 D116 3.14078 -0.00001 0.00019 -0.00006 0.00012 3.14090 D117 -0.00317 -0.00003 0.00019 -0.00026 -0.00007 -0.00324 D118 3.13286 -0.00004 0.00048 -0.00009 0.00039 3.13325 D119 -3.14058 -0.00001 -0.00016 -0.00003 -0.00019 -3.14077 D120 -0.00455 -0.00001 0.00014 0.00013 0.00027 -0.00428 D121 3.11459 -0.00006 0.00063 0.00075 0.00138 3.11597 D122 -0.00137 0.00000 0.00026 0.00004 0.00029 -0.00108 D123 -0.02156 -0.00006 0.00034 0.00058 0.00093 -0.02063 D124 -3.13752 0.00001 -0.00003 -0.00013 -0.00016 -3.13768 Item Value Threshold Converged? Maximum Force 0.000305 0.000002 NO RMS Force 0.000054 0.000001 NO Maximum Displacement 0.050696 0.000006 NO RMS Displacement 0.007199 0.000004 NO Predicted change in Energy=-1.358951D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892650 8.115144 6.736533 2 9 0 -1.804024 10.936481 2.988130 3 9 0 2.400881 9.341397 -0.051322 4 8 0 1.182268 8.325104 4.472822 5 7 0 1.089840 11.291718 4.948646 6 7 0 2.378666 11.057409 5.309833 7 7 0 2.215523 12.980111 4.101533 8 7 0 -0.464319 7.309187 6.530942 9 7 0 3.546477 3.959490 12.093920 10 6 0 3.001403 12.101005 4.777757 11 6 0 1.018568 12.429914 4.227602 12 6 0 0.041033 10.332042 5.215228 13 6 0 0.054171 9.135439 4.227477 14 6 0 -1.259869 8.308419 4.411558 15 6 0 -1.274720 7.084820 3.496212 16 6 0 -1.414315 7.886193 5.842918 17 6 0 -2.158572 7.386496 8.101129 18 6 0 -0.862749 7.021596 7.819404 19 6 0 2.794665 4.482456 11.366890 20 6 0 0.072679 6.373086 8.739421 21 6 0 -0.237095 6.213990 10.099873 22 6 0 0.648406 5.594747 10.963773 23 6 0 1.878748 5.118515 10.481762 24 6 0 2.201397 5.274774 9.125051 25 6 0 1.305983 5.894880 8.269789 26 6 0 0.171377 9.632755 2.796472 27 6 0 1.247617 9.248364 1.995243 28 6 0 1.350496 9.730248 0.699127 29 6 0 0.417209 10.594954 0.147881 30 6 0 -0.657508 10.989983 0.937537 31 6 0 -0.757923 10.507111 2.231942 32 1 0 4.068575 12.233217 4.893080 33 1 0 0.084396 12.812826 3.839124 34 1 0 1.017530 7.878120 5.322693 35 1 0 -2.101548 8.958641 4.153793 36 1 0 -2.715966 7.254591 9.017258 37 1 0 -1.177559 6.587814 10.492206 38 1 0 0.399557 5.479401 12.013194 39 1 0 3.151035 4.907097 8.751129 40 1 0 1.553406 6.010145 7.220165 41 1 0 1.998896 8.576849 2.390999 42 1 0 0.532772 10.950454 -0.869329 43 1 0 -1.414368 11.670116 0.563961 44 1 0 -0.911163 10.864081 5.165518 45 1 0 0.173728 9.958637 6.233350 46 1 0 -0.413657 6.445076 3.703540 47 1 0 -2.185002 6.500411 3.647423 48 1 0 -1.233652 7.387704 2.446773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816178 0.000000 3 F 8.694834 5.428055 0.000000 4 O 4.666201 4.235745 4.794345 0.000000 5 N 5.398832 3.513440 5.524695 3.005953 0.000000 6 N 6.203158 4.785376 5.629136 3.097974 1.358834 7 N 7.530243 4.644658 5.524564 4.782736 2.198962 8 N 2.566833 5.244387 7.460928 2.824746 4.558468 9 N 9.350584 12.657870 13.333574 9.095559 10.528608 10 C 7.379956 5.258423 5.594288 4.202340 2.082840 11 C 6.341105 3.425443 5.455173 4.115386 1.349250 12 C 3.979385 2.954581 5.855494 2.425157 1.446389 13 C 4.002514 2.869254 4.884423 1.410475 2.498446 14 C 2.847602 3.037920 5.863909 2.442963 3.835319 15 C 3.765494 3.920918 5.584548 2.920422 5.039712 16 C 1.742539 4.195944 7.170453 2.968510 4.320662 17 C 1.712286 6.234650 9.543201 5.020637 5.978385 18 C 2.547343 6.289160 8.830689 4.132896 5.503435 19 C 8.184265 11.532823 12.415310 8.055678 9.511380 20 C 3.979888 7.577859 9.566011 4.821351 6.292658 21 C 4.688115 8.679521 10.944695 6.175362 7.353858 22 C 6.063089 9.907543 11.766089 7.062032 8.296511 23 C 6.765558 10.176741 11.360071 6.846507 8.327436 24 C 6.302542 9.260676 10.039076 5.655650 7.408208 25 C 4.990888 7.936359 9.072935 4.509795 6.340550 26 C 5.216846 2.374582 3.628431 2.354146 2.868376 27 C 6.395767 3.626027 2.350978 2.644821 3.594826 28 C 7.554013 4.079892 1.348216 4.030323 4.534814 29 C 7.779136 3.621813 2.355003 4.943951 4.897475 30 C 6.847548 2.349955 3.612398 4.794225 4.385574 31 C 5.529005 1.360333 4.068197 3.680630 3.377916 32 H 8.295510 6.308547 5.965814 4.876549 3.124479 33 H 6.271044 2.794815 5.705479 4.663319 2.134414 34 H 4.164689 4.771260 5.738891 0.974276 3.434792 35 H 2.829819 2.314982 6.172630 3.359553 4.032369 36 H 2.444070 7.123085 10.619605 6.082279 6.880128 37 H 4.402198 8.695661 11.469674 6.694769 7.615699 38 H 6.754918 10.774380 12.824696 8.097398 9.174277 39 H 7.132763 9.701456 9.884781 5.819169 7.711731 40 H 4.942908 7.311036 8.043008 3.611741 5.767990 41 H 6.559273 4.515155 2.590571 2.250388 3.839069 42 H 8.810314 4.510077 2.597698 5.987728 5.854538 43 H 7.274874 2.562547 4.511943 5.762883 5.063566 44 H 3.735108 2.354456 6.364245 3.362839 2.057649 45 H 3.613078 3.924173 6.696140 2.604811 2.065631 46 H 4.258355 4.755802 5.514461 2.583269 5.225010 47 H 3.556787 4.500948 6.540813 3.917817 5.947638 48 H 4.656553 3.634860 4.823611 3.289417 5.186454 6 7 8 9 10 6 N 0.000000 7 N 2.276706 0.000000 8 N 4.860333 6.726289 0.000000 9 N 9.887773 12.125234 7.632409 0.000000 10 C 1.326650 1.359307 6.168177 10.959362 0.000000 11 C 2.214693 1.323371 5.807425 11.832894 2.083863 12 C 2.449415 3.602914 3.335287 10.010692 3.476263 13 C 3.204487 4.412347 2.984959 10.043285 4.217056 14 C 4.647879 5.830881 2.474501 10.051509 5.716315 15 C 5.693673 6.877694 3.149076 10.340803 6.714886 16 C 4.972675 6.492777 1.307213 8.894014 6.196594 17 C 6.469425 8.149724 2.311267 7.761078 7.739298 18 C 5.752608 7.668260 1.378981 6.862161 7.069913 19 C 8.949357 11.195131 6.480569 1.169310 10.074805 20 C 6.246801 8.351920 2.458054 5.398646 7.555214 21 C 7.296944 9.368875 3.740101 4.834709 8.571449 22 C 8.049938 10.202440 4.881337 3.514272 9.280882 23 C 7.891085 10.130421 5.089006 2.593012 9.085769 24 C 6.930092 9.198269 4.239608 3.514739 8.132430 25 C 6.046791 8.270557 2.856189 4.836272 7.320158 26 C 3.635759 4.133583 4.444023 11.402621 4.245797 27 C 3.941881 4.393089 5.221465 11.629283 4.353815 28 C 4.906842 4.783957 6.570019 12.960142 4.998120 29 C 5.541384 4.955227 7.233038 14.018900 5.511987 30 C 5.323521 4.714423 6.698639 13.840744 5.419344 31 C 4.428819 4.295636 5.366034 12.595944 4.811882 32 H 2.100476 2.148999 6.890268 10.980858 1.081496 33 H 3.241628 2.153728 6.151180 12.590045 3.145895 34 H 3.458430 5.381146 1.994850 8.221967 4.697389 35 H 5.080706 5.900174 3.324464 10.951590 6.025271 36 H 7.359463 9.014739 3.354797 7.716328 8.611005 37 H 7.712392 9.654800 4.089095 5.638271 8.972955 38 H 8.942375 11.052273 5.843755 3.495676 10.147255 39 H 7.089810 9.363092 4.875454 3.496939 8.219634 40 H 5.459423 7.664509 2.496748 5.650752 6.720166 41 H 3.849285 4.728802 4.981317 10.856412 4.372791 42 H 6.449869 5.626778 8.307649 15.033357 6.269568 43 H 6.106212 5.235133 7.451521 14.731045 6.118887 44 H 3.298663 3.922475 3.834231 10.749264 4.121712 45 H 2.630957 4.224083 2.741395 9.039440 3.834611 46 H 5.625910 7.055329 2.956934 9.605169 6.693737 47 H 6.660098 7.845849 3.453918 10.519003 7.716418 48 H 5.891747 6.775696 4.156738 11.299103 6.751620 11 12 13 14 15 11 C 0.000000 12 C 2.516356 0.000000 13 C 3.432729 1.551671 0.000000 14 C 4.712944 2.536392 1.563506 0.000000 15 C 5.862093 3.902650 2.550635 1.528160 0.000000 16 C 5.401257 2.914483 2.515297 1.500307 2.483690 17 C 7.108762 4.673641 4.791681 3.907754 4.698666 18 C 6.759460 4.307854 4.267436 3.664292 4.343237 19 C 10.829869 8.924298 8.951636 8.913691 9.234705 20 C 7.611596 5.300403 5.290423 4.924591 5.460155 21 C 8.642799 6.394956 6.565420 6.147327 6.741169 22 C 9.603777 7.473730 7.633302 7.344185 7.853865 23 C 9.659762 7.635080 7.653813 7.541471 7.912562 24 C 8.751008 6.747581 6.595571 6.587897 6.858826 25 C 7.689509 5.533430 5.329966 5.224434 5.555450 26 C 3.254223 2.521184 1.519485 2.531962 3.012110 27 C 3.893347 3.605344 2.533759 3.606877 3.646370 28 C 4.455166 4.740466 3.805720 4.755812 4.659800 29 C 4.513628 5.088088 4.347998 5.120525 5.137605 30 C 3.963226 4.384003 3.843114 4.429723 4.709359 31 C 3.291771 3.093376 2.554044 3.136387 3.684770 32 H 3.127953 4.465348 5.114166 6.635376 7.550366 33 H 1.081765 2.837223 3.697960 4.735442 5.897020 34 H 4.681673 2.643261 1.925724 2.490356 3.036407 35 H 4.668010 2.757450 2.164212 1.094374 2.151107 36 H 7.979444 5.614907 5.844078 4.944011 5.708587 37 H 8.842984 6.584125 6.874182 6.319931 7.014299 38 H 10.455058 8.359964 8.608327 8.279004 8.827205 39 H 9.033410 7.183644 6.923357 7.060945 7.207215 40 H 7.103163 4.998584 4.579449 4.591825 4.798026 41 H 4.379527 3.858782 2.732513 3.843731 3.763537 42 H 5.329493 6.135640 5.431461 6.171035 6.104761 43 H 4.463041 5.054001 4.690687 5.111641 5.444496 44 H 2.656197 1.091885 2.190888 2.687277 4.147477 45 H 3.293022 1.092526 2.171514 2.845584 4.224778 46 H 6.176099 4.195289 2.780545 2.165505 1.092561 47 H 6.764501 4.700494 3.506242 2.169946 1.092250 48 H 5.802390 4.237722 2.807841 2.169973 1.093045 16 17 18 19 20 16 C 0.000000 17 C 2.429636 0.000000 18 C 2.226713 1.375383 0.000000 19 C 7.734029 6.605543 5.692852 0.000000 20 C 3.590317 2.532369 1.463565 4.229336 0.000000 21 C 4.722687 3.010286 2.498842 3.714178 1.404315 22 C 5.977349 4.391380 3.769157 2.450739 2.425905 23 C 6.326388 5.206832 4.269154 1.423702 2.805635 24 C 5.537624 4.951476 3.760996 2.450628 2.426199 25 C 4.153920 3.775778 2.485102 3.715260 1.403665 26 C 3.853016 6.213994 5.754772 10.337276 6.778925 27 C 4.872986 7.235365 6.582780 10.627089 7.425069 28 C 6.123994 8.520349 7.933069 11.976064 8.806230 29 C 6.566987 8.954496 8.559173 12.995426 9.579011 30 C 5.853976 8.158146 7.946717 12.768587 9.094961 31 C 4.509901 6.793188 6.586314 11.504983 7.754183 32 H 7.061224 8.518194 7.748697 10.178770 8.068622 33 H 5.525671 7.255387 7.090702 11.550233 8.092175 34 H 2.486880 4.248414 3.240779 7.156889 3.851221 35 H 2.115556 4.249276 4.327063 9.799893 5.695643 36 H 3.488502 1.080454 2.218908 6.600951 2.937819 37 H 4.832982 2.705093 2.726012 4.579976 2.163667 38 H 6.866955 5.048295 4.643237 2.673603 3.409268 39 H 6.178603 5.895918 4.631380 2.673860 3.409625 40 H 3.771437 4.055763 2.686992 4.590195 2.152306 41 H 4.903342 7.162894 6.330513 9.897673 6.990662 42 H 7.631193 10.020690 9.637296 14.024130 10.653266 43 H 6.495034 8.701272 8.634493 13.641177 9.854339 44 H 3.095133 4.718839 4.670133 9.639259 5.823209 45 H 2.639951 3.942604 3.495148 7.950541 4.375703 46 H 2.766781 4.823876 4.180238 8.536518 5.059823 47 H 2.708237 4.541072 4.407427 9.405286 5.571515 48 H 3.437286 5.729504 5.397848 10.209618 6.506410 21 22 23 24 25 21 C 0.000000 22 C 1.383437 0.000000 23 C 2.413027 1.404589 0.000000 24 C 2.789023 2.427974 1.403276 0.000000 25 C 2.414980 2.789272 2.413220 1.384837 0.000000 26 C 8.074309 9.123479 9.075085 7.947571 6.724301 27 C 8.780480 9.702706 9.459122 8.217864 7.114716 28 C 10.161621 11.088654 10.828069 9.569299 8.486869 29 C 10.893260 11.918014 11.786288 10.586654 9.425816 30 C 10.340950 11.460340 11.489080 10.386161 9.142061 31 C 8.978112 10.117013 10.200418 9.146031 7.873244 32 H 9.048789 9.623936 9.308474 8.355589 7.694712 33 H 9.101921 10.157726 10.322149 9.446955 8.305482 34 H 5.211992 6.096870 5.913807 4.757823 3.563961 35 H 6.809197 8.077986 8.404316 7.536552 6.159490 36 H 2.898224 4.226464 5.274371 5.302051 4.310869 37 H 1.085423 2.131363 3.391160 3.874343 3.404009 38 H 2.146099 1.084672 2.159520 3.410259 3.873927 39 H 3.873824 3.410544 2.158357 1.084812 2.147469 40 H 3.397082 3.873781 3.396891 2.142254 1.084534 41 H 8.367168 9.176557 8.799714 7.502811 6.498712 42 H 11.972894 12.989198 12.832398 11.614013 10.472830 43 H 11.049385 12.219707 12.334134 11.281242 10.006670 44 H 6.813632 7.988610 8.310089 7.523715 6.264598 45 H 5.398255 6.453352 6.662047 5.866170 4.684357 46 H 6.402941 7.386610 7.277306 6.131957 4.910244 47 H 6.746146 7.897937 8.070433 7.123699 5.824080 48 H 7.806450 8.904837 8.910517 7.801502 6.525778 26 27 28 29 30 26 C 0.000000 27 C 1.395714 0.000000 28 C 2.408046 1.386619 0.000000 29 C 2.828657 2.432207 1.386583 0.000000 30 C 2.446377 2.789530 2.382404 1.390907 0.000000 31 C 1.395275 2.379634 2.720012 2.394152 1.385183 32 H 5.132866 5.026391 5.589459 6.207519 6.287114 33 H 3.347767 4.178321 4.578742 4.319143 3.506050 34 H 3.190064 3.605889 4.991854 5.875394 5.631966 35 H 2.731838 3.995020 4.944361 5.006894 4.068895 36 H 7.258828 8.306252 9.584169 9.982017 9.136317 37 H 8.385440 9.228130 10.591050 11.207387 10.532864 38 H 10.111892 10.737021 12.123617 12.921101 12.415879 39 H 8.165056 8.252975 9.557168 10.669649 10.609370 40 H 5.882378 6.154623 7.510278 8.504624 8.316150 41 H 2.149226 1.082578 2.147832 3.406767 3.871983 42 H 3.912165 3.407915 2.148867 1.083721 2.164046 43 H 3.413141 3.872933 3.380211 2.164202 1.083963 44 H 2.881047 4.161912 5.133159 5.197469 4.237453 45 H 3.452294 4.429365 5.662558 6.123489 5.458962 46 H 3.365462 3.679203 4.788642 5.527617 5.326014 47 H 4.011012 4.697214 5.623526 5.981938 5.461957 48 H 2.671451 3.134108 3.901230 4.277464 3.947930 31 32 33 34 35 31 C 0.000000 32 H 5.775481 0.000000 33 H 2.934086 4.161784 0.000000 34 H 4.429060 5.334821 5.236702 0.000000 35 H 2.810089 7.024230 4.442084 3.501786 0.000000 36 H 7.775174 9.371529 8.096238 5.289385 5.189854 37 H 9.152537 9.525896 9.198195 5.762566 6.830084 38 H 11.058504 10.477200 10.986075 7.134321 8.951582 39 H 9.441394 8.330574 9.799624 5.013282 8.070944 40 H 7.102627 7.104085 7.737306 2.716044 5.608472 41 H 3.369163 4.890092 4.868868 3.169563 4.479604 42 H 3.388263 6.881333 5.083208 6.929312 6.011548 43 H 2.136741 7.008639 3.778727 6.552777 4.550957 44 H 2.959185 5.171706 2.558919 3.558163 2.464002 45 H 4.144884 4.705302 3.726486 2.422777 3.240591 46 H 4.334080 7.416737 6.388637 2.592984 3.060999 47 H 4.482609 8.574610 6.710701 3.867922 2.511229 48 H 3.162778 7.587952 5.753941 3.685002 2.476894 36 37 38 39 40 36 H 0.000000 37 H 2.233104 0.000000 38 H 4.672623 2.455459 0.000000 39 H 6.324813 4.959122 4.305721 0.000000 40 H 4.796428 4.300945 4.958445 2.472445 0.000000 41 H 8.239271 8.926123 10.234192 7.432749 5.487010 42 H 11.043473 12.289928 13.996769 11.658932 9.533534 43 H 9.625448 11.155981 13.141545 11.559025 9.227568 44 H 5.578677 6.836009 8.809280 8.052560 5.818623 45 H 4.838630 5.596988 7.315814 6.381350 4.297430 46 H 5.847353 6.833001 8.405009 6.367932 4.052795 47 H 5.448471 6.919077 8.815244 7.553791 5.194279 48 H 6.736931 8.085292 9.890672 8.069932 5.696546 41 42 43 44 45 41 H 0.000000 42 H 4.291068 0.000000 43 H 4.955475 2.522614 0.000000 44 H 4.625778 6.205786 4.698642 0.000000 45 H 4.472609 7.180575 6.131328 1.771181 0.000000 46 H 3.476728 6.488859 6.177332 4.681079 4.369218 47 H 4.836858 6.898567 6.068564 4.792587 4.920361 48 H 3.444785 5.177835 4.681526 4.425016 4.788379 46 47 48 46 H 0.000000 47 H 1.773097 0.000000 48 H 1.772119 1.770287 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2415765 0.0696993 0.0645673 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.2687740222 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000370 -0.001101 0.000977 Rot= 1.000000 0.000021 -0.000046 -0.000025 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= 40120947. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1107 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1654 1396. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28905924 A.U. after 9 cycles NFock= 9 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 0.000042359 0.000024685 -0.000005587 2 9 0.000039999 0.000162005 0.000066426 3 9 -0.000066821 0.000020867 0.000034309 4 8 -0.000013794 0.000079150 -0.000061020 5 7 -0.000080839 -0.000041075 0.000109918 6 7 -0.000028456 -0.000122873 -0.000031216 7 7 -0.000076010 -0.000075932 0.000028352 8 7 0.000043913 -0.000008129 0.000015170 9 7 -0.000004667 0.000026946 -0.000009588 10 6 0.000042689 0.000092342 -0.000026288 11 6 0.000093965 0.000011954 -0.000126036 12 6 0.000024025 0.000015252 0.000010963 13 6 0.000098004 0.000033372 0.000017740 14 6 -0.000019748 -0.000043899 -0.000030144 15 6 -0.000001955 0.000005797 0.000009185 16 6 -0.000086892 0.000053370 -0.000014665 17 6 0.000032885 -0.000027218 0.000009729 18 6 -0.000024828 0.000009892 0.000004653 19 6 -0.000003248 -0.000043037 -0.000007902 20 6 0.000006208 0.000000499 0.000004996 21 6 0.000013704 -0.000013327 0.000001355 22 6 -0.000003018 0.000013044 -0.000005757 23 6 0.000027277 0.000008824 0.000016147 24 6 -0.000013341 0.000012054 0.000003205 25 6 0.000002615 -0.000002175 -0.000000999 26 6 -0.000056131 -0.000015786 0.000004679 27 6 0.000007854 0.000015695 0.000008293 28 6 0.000074255 -0.000024527 -0.000068595 29 6 -0.000011954 -0.000012614 0.000024383 30 6 -0.000019265 0.000013038 0.000025038 31 6 0.000080506 -0.000097712 -0.000097464 32 1 0.000000556 0.000002743 0.000020169 33 1 -0.000121327 -0.000086634 0.000004773 34 1 -0.000013454 0.000007876 0.000008056 35 1 -0.000001055 0.000019219 0.000012449 36 1 -0.000011779 0.000011506 -0.000002547 37 1 0.000004511 -0.000007182 -0.000001586 38 1 0.000008415 -0.000001276 0.000003043 39 1 0.000003768 0.000000013 0.000002378 40 1 -0.000000781 0.000001285 -0.000003299 41 1 0.000003094 0.000034676 0.000007241 42 1 0.000003954 -0.000004200 -0.000005120 43 1 0.000003401 0.000001181 0.000001182 44 1 0.000013059 0.000016729 0.000020277 45 1 -0.000017878 -0.000076810 0.000008627 46 1 0.000007832 0.000010105 0.000002838 47 1 -0.000000146 0.000003369 0.000009271 48 1 -0.000001463 -0.000003080 0.000002969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162005 RMS 0.000041414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291154 RMS 0.000052478 Search for a local minimum. Step number 28 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 DE= -1.14D-06 DEPred=-1.36D-06 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 2.3784D-01 7.5707D-02 Trust test= 8.42D-01 RLast= 2.52D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00188 0.00242 0.00377 0.00667 0.00741 Eigenvalues --- 0.00839 0.01167 0.01259 0.01525 0.01551 Eigenvalues --- 0.01795 0.01815 0.01897 0.02033 0.02046 Eigenvalues --- 0.02102 0.02123 0.02129 0.02134 0.02172 Eigenvalues --- 0.02177 0.02195 0.02203 0.02208 0.02219 Eigenvalues --- 0.02229 0.02240 0.02247 0.02254 0.02264 Eigenvalues --- 0.02362 0.02429 0.02464 0.02684 0.03015 Eigenvalues --- 0.03503 0.04475 0.04725 0.05016 0.05174 Eigenvalues --- 0.05289 0.05568 0.05630 0.05909 0.06723 Eigenvalues --- 0.07498 0.08138 0.08705 0.09682 0.12339 Eigenvalues --- 0.15036 0.15569 0.15875 0.15983 0.15991 Eigenvalues --- 0.15997 0.15999 0.16003 0.16005 0.16011 Eigenvalues --- 0.16022 0.16044 0.16109 0.16349 0.16895 Eigenvalues --- 0.18726 0.19448 0.20282 0.22050 0.22239 Eigenvalues --- 0.22586 0.22870 0.23209 0.23579 0.23752 Eigenvalues --- 0.24146 0.24644 0.24867 0.24955 0.24995 Eigenvalues --- 0.25061 0.25183 0.25274 0.25988 0.26882 Eigenvalues --- 0.28826 0.29474 0.29773 0.30191 0.30965 Eigenvalues --- 0.32805 0.33322 0.34334 0.34425 0.34472 Eigenvalues --- 0.34543 0.34666 0.34952 0.35126 0.35281 Eigenvalues --- 0.35393 0.35439 0.35454 0.35498 0.35531 Eigenvalues --- 0.35824 0.35931 0.36048 0.36337 0.36824 Eigenvalues --- 0.38346 0.39584 0.41447 0.41691 0.42278 Eigenvalues --- 0.43052 0.44063 0.44657 0.45188 0.46066 Eigenvalues --- 0.46645 0.46721 0.46918 0.47162 0.47518 Eigenvalues --- 0.47811 0.48178 0.48806 0.49950 0.51429 Eigenvalues --- 0.52665 0.53189 0.53814 0.55681 0.58452 Eigenvalues --- 0.63088 0.64399 1.22175 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-9.50503368D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50726 0.39901 -0.22033 -0.14616 0.05036 RFO-DIIS coefs: 0.02489 -2.00000 -0.18084 0.37047 2.19533 Iteration 1 RMS(Cart)= 0.00280420 RMS(Int)= 0.00000660 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29292 -0.00004 -0.00053 0.00033 -0.00021 3.29271 R2 3.23575 0.00001 0.00031 -0.00021 0.00010 3.23585 R3 2.57066 0.00006 0.00037 -0.00014 0.00023 2.57088 R4 2.54776 -0.00008 -0.00076 0.00057 -0.00019 2.54756 R5 2.66541 -0.00008 -0.00072 0.00069 -0.00003 2.66538 R6 1.84111 0.00001 -0.00013 0.00014 0.00001 1.84112 R7 2.56782 -0.00003 -0.00023 0.00021 -0.00002 2.56781 R8 2.54971 -0.00009 0.00013 -0.00015 -0.00002 2.54969 R9 2.73328 -0.00027 -0.00062 0.00026 -0.00037 2.73291 R10 2.50700 0.00009 0.00006 0.00008 0.00014 2.50714 R11 2.56872 0.00003 0.00004 -0.00013 -0.00009 2.56863 R12 2.50081 -0.00008 -0.00039 0.00032 -0.00007 2.50074 R13 2.47028 0.00005 0.00020 -0.00013 0.00006 2.47033 R14 2.60590 0.00001 -0.00019 0.00020 0.00000 2.60590 R15 2.20968 -0.00002 -0.00022 0.00017 -0.00005 2.20962 R16 2.04373 0.00000 0.00004 -0.00002 0.00002 2.04376 R17 2.04424 0.00007 0.00008 -0.00001 0.00008 2.04432 R18 2.93223 -0.00019 -0.00052 0.00060 0.00007 2.93231 R19 2.06336 -0.00000 0.00011 -0.00009 0.00001 2.06338 R20 2.06457 0.00003 0.00022 -0.00016 0.00006 2.06463 R21 2.95460 -0.00002 0.00073 -0.00095 -0.00022 2.95438 R22 2.87141 0.00004 0.00028 -0.00016 0.00012 2.87154 R23 2.88780 -0.00002 -0.00019 0.00021 0.00002 2.88783 R24 2.83517 -0.00001 -0.00025 0.00028 0.00004 2.83521 R25 2.06807 0.00001 0.00013 0.00004 0.00017 2.06824 R26 2.06464 0.00000 -0.00004 0.00004 0.00000 2.06465 R27 2.06405 -0.00000 -0.00002 0.00003 0.00001 2.06406 R28 2.06556 -0.00000 -0.00006 0.00003 -0.00002 2.06553 R29 2.59910 -0.00001 0.00003 -0.00006 -0.00002 2.59907 R30 2.04176 0.00000 -0.00000 0.00001 0.00001 2.04177 R31 2.76574 0.00002 0.00013 -0.00011 0.00003 2.76576 R32 2.69041 -0.00001 0.00012 -0.00005 0.00007 2.69047 R33 2.65377 0.00000 -0.00014 0.00010 -0.00005 2.65373 R34 2.65254 -0.00001 -0.00009 0.00001 -0.00008 2.65246 R35 2.61432 -0.00001 0.00002 -0.00002 0.00000 2.61432 R36 2.05115 -0.00000 0.00004 -0.00001 0.00003 2.05118 R37 2.65429 -0.00000 -0.00010 0.00004 -0.00006 2.65423 R38 2.04973 0.00000 0.00003 -0.00001 0.00002 2.04975 R39 2.65181 -0.00000 -0.00011 0.00006 -0.00006 2.65175 R40 2.61696 0.00000 0.00003 -0.00002 0.00001 2.61698 R41 2.05000 0.00000 0.00003 -0.00002 0.00001 2.05000 R42 2.04947 0.00000 0.00001 -0.00001 -0.00000 2.04947 R43 2.63752 0.00002 0.00007 -0.00008 -0.00001 2.63751 R44 2.63669 -0.00002 -0.00006 -0.00000 -0.00006 2.63663 R45 2.62033 0.00001 0.00006 -0.00002 0.00004 2.62037 R46 2.04578 -0.00001 -0.00008 0.00004 -0.00004 2.04574 R47 2.62026 -0.00002 0.00008 -0.00011 -0.00003 2.62024 R48 2.62843 -0.00001 -0.00010 0.00014 0.00004 2.62848 R49 2.04794 0.00000 0.00003 -0.00003 0.00000 2.04794 R50 2.61762 -0.00002 -0.00002 -0.00005 -0.00008 2.61754 R51 2.04839 -0.00000 0.00002 -0.00001 0.00001 2.04840 A1 1.55986 0.00001 0.00007 -0.00004 0.00002 1.55988 A2 1.85467 -0.00003 0.00071 -0.00094 -0.00024 1.85443 A3 1.91517 0.00010 -0.00029 0.00029 -0.00000 1.91517 A4 2.12276 0.00019 0.00109 -0.00096 0.00014 2.12290 A5 2.23942 -0.00029 -0.00045 0.00017 -0.00027 2.23914 A6 1.77519 -0.00009 0.00054 -0.00050 0.00005 1.77523 A7 1.77894 0.00002 0.00045 -0.00030 0.00016 1.77910 A8 1.95396 -0.00000 0.00003 0.00003 0.00005 1.95401 A9 2.02292 -0.00001 -0.00069 0.00052 -0.00016 2.02276 A10 2.11366 -0.00000 0.00031 -0.00030 0.00002 2.11367 A11 2.14656 0.00002 0.00037 -0.00022 0.00015 2.14671 A12 1.93248 -0.00001 -0.00002 -0.00004 -0.00006 1.93242 A13 2.13664 -0.00012 -0.00089 0.00056 -0.00033 2.13631 A14 2.21392 0.00014 0.00092 -0.00053 0.00038 2.21430 A15 1.96948 -0.00018 -0.00051 0.00064 0.00012 1.96960 A16 1.87618 -0.00001 0.00023 -0.00031 -0.00009 1.87609 A17 1.88647 0.00015 0.00031 -0.00002 0.00029 1.88676 A18 1.93282 0.00005 0.00009 0.00027 0.00035 1.93317 A19 1.90564 0.00001 -0.00015 -0.00059 -0.00073 1.90491 A20 1.89113 -0.00002 0.00007 0.00000 0.00007 1.89120 A21 1.91675 0.00006 -0.00040 -0.00006 -0.00046 1.91629 A22 1.92604 0.00004 -0.00001 0.00029 0.00029 1.92632 A23 1.86519 -0.00010 0.00064 -0.00057 0.00007 1.86526 A24 1.90271 -0.00018 0.00010 -0.00064 -0.00054 1.90216 A25 1.92598 0.00004 0.00047 0.00082 0.00129 1.92726 A26 1.92712 0.00013 -0.00080 0.00018 -0.00063 1.92649 A27 1.94033 0.00003 -0.00030 0.00067 0.00037 1.94070 A28 1.92592 -0.00011 -0.00141 0.00129 -0.00012 1.92580 A29 1.88008 0.00002 -0.00019 -0.00025 -0.00044 1.87963 A30 1.92316 0.00007 0.00096 -0.00114 -0.00017 1.92299 A31 1.90411 -0.00001 0.00042 -0.00022 0.00021 1.90432 A32 1.88888 -0.00001 0.00054 -0.00038 0.00015 1.88904 A33 1.92572 -0.00002 -0.00015 -0.00005 -0.00021 1.92552 A34 1.93220 -0.00001 0.00006 -0.00001 0.00005 1.93226 A35 1.93141 0.00001 0.00003 0.00001 0.00004 1.93145 A36 1.89362 0.00001 0.00004 0.00002 0.00006 1.89368 A37 1.89108 0.00000 -0.00011 0.00004 -0.00007 1.89101 A38 1.88861 0.00000 0.00014 -0.00001 0.00013 1.88874 A39 1.98737 -0.00001 0.00003 -0.00006 -0.00000 1.98737 A40 2.14078 0.00003 0.00156 -0.00123 0.00038 2.14115 A41 2.15502 -0.00002 -0.00169 0.00127 -0.00037 2.15464 A42 1.93218 0.00000 -0.00015 0.00014 0.00000 1.93219 A43 2.10194 -0.00002 -0.00017 0.00008 -0.00008 2.10186 A44 2.24893 0.00002 0.00029 -0.00021 0.00008 2.24901 A45 1.99136 -0.00000 0.00001 -0.00009 -0.00007 1.99129 A46 2.08874 -0.00001 -0.00029 0.00030 0.00002 2.08876 A47 2.20306 0.00001 0.00027 -0.00022 0.00005 2.20311 A48 2.11553 0.00001 0.00017 -0.00016 0.00002 2.11555 A49 2.09695 -0.00000 -0.00014 0.00020 0.00006 2.09701 A50 2.07070 -0.00001 -0.00003 -0.00004 -0.00007 2.07063 A51 2.11119 0.00001 0.00005 -0.00000 0.00005 2.11124 A52 2.09703 -0.00000 -0.00004 -0.00001 -0.00005 2.09698 A53 2.07492 -0.00001 -0.00001 0.00000 -0.00000 2.07491 A54 2.09225 -0.00000 0.00004 0.00002 0.00006 2.09231 A55 2.10008 0.00001 0.00009 -0.00002 0.00007 2.10015 A56 2.09084 -0.00000 -0.00012 -0.00001 -0.00013 2.09072 A57 2.09630 0.00000 0.00002 0.00005 0.00006 2.09636 A58 2.09776 0.00000 0.00012 -0.00003 0.00009 2.09785 A59 2.08912 -0.00001 -0.00014 -0.00002 -0.00015 2.08897 A60 2.09243 0.00001 0.00014 -0.00002 0.00013 2.09255 A61 2.09069 -0.00001 -0.00020 0.00007 -0.00012 2.09056 A62 2.10007 -0.00000 0.00005 -0.00006 -0.00000 2.10007 A63 2.11067 -0.00000 -0.00007 0.00005 -0.00001 2.11066 A64 2.08065 -0.00000 -0.00019 0.00021 0.00002 2.08067 A65 2.09185 0.00000 0.00026 -0.00026 -0.00001 2.09184 A66 2.10595 -0.00009 0.00009 0.00002 0.00011 2.10607 A67 2.13503 0.00013 0.00009 -0.00015 -0.00006 2.13496 A68 2.04193 -0.00004 -0.00015 0.00013 -0.00002 2.04191 A69 2.09220 0.00003 0.00017 -0.00018 -0.00001 2.09219 A70 2.08990 -0.00002 -0.00015 0.00005 -0.00010 2.08980 A71 2.10109 -0.00001 -0.00003 0.00013 0.00011 2.10120 A72 2.06902 0.00002 0.00025 -0.00016 0.00008 2.06910 A73 2.07484 0.00000 -0.00000 -0.00004 -0.00004 2.07480 A74 2.13933 -0.00002 -0.00024 0.00020 -0.00004 2.13929 A75 2.06177 0.00000 0.00017 -0.00011 0.00007 2.06184 A76 2.10129 -0.00001 -0.00030 0.00020 -0.00011 2.10118 A77 2.12012 0.00001 0.00013 -0.00009 0.00004 2.12016 A78 2.08005 0.00000 -0.00009 -0.00001 -0.00010 2.07996 A79 2.12004 -0.00000 0.00016 -0.00011 0.00005 2.12009 A80 2.08308 0.00000 -0.00008 0.00013 0.00005 2.08313 A81 2.07723 0.00002 0.00002 -0.00021 -0.00019 2.07705 A82 2.05462 -0.00005 -0.00015 0.00023 0.00008 2.05470 A83 2.15107 0.00002 0.00013 -0.00003 0.00010 2.15117 A84 3.14137 -0.00001 0.00390 -0.00400 -0.00010 3.14127 A85 3.14231 -0.00004 0.00035 -0.00233 -0.00199 3.14032 D1 0.00046 -0.00001 -0.00034 0.00023 -0.00011 0.00035 D2 3.13530 0.00002 0.00357 -0.00361 -0.00002 3.13528 D3 0.00443 0.00001 0.00005 0.00003 0.00009 0.00451 D4 -3.12114 -0.00001 0.00117 -0.00121 -0.00002 -3.12117 D5 1.23465 -0.00006 0.00276 -0.00403 -0.00127 1.23338 D6 -0.86339 0.00009 0.00290 -0.00338 -0.00048 -0.86388 D7 -2.95925 -0.00003 0.00348 -0.00342 0.00007 -2.95919 D8 0.00915 0.00005 -0.00029 0.00176 0.00148 0.01063 D9 3.04395 -0.00002 0.00303 -0.00281 0.00020 3.04415 D10 -0.01145 -0.00004 0.00029 -0.00165 -0.00136 -0.01281 D11 -3.13600 -0.00004 -0.00013 -0.00111 -0.00123 -3.13723 D12 -3.03712 -0.00001 -0.00339 0.00340 -0.00001 -3.03713 D13 0.12151 -0.00000 -0.00381 0.00394 0.00012 0.12163 D14 -1.34542 -0.00003 -0.00277 0.00329 0.00053 -1.34489 D15 2.80157 0.00003 -0.00269 0.00276 0.00007 2.80165 D16 0.76370 -0.00002 -0.00304 0.00293 -0.00011 0.76358 D17 1.66796 -0.00008 0.00123 -0.00221 -0.00098 1.66698 D18 -0.46823 -0.00002 0.00131 -0.00274 -0.00143 -0.46966 D19 -2.50611 -0.00007 0.00096 -0.00257 -0.00162 -2.50772 D20 -0.00434 -0.00004 0.00020 -0.00139 -0.00119 -0.00553 D21 3.12744 -0.00003 0.00016 -0.00086 -0.00070 3.12674 D22 -0.00216 0.00002 -0.00004 0.00046 0.00043 -0.00173 D23 -3.13373 0.00001 0.00000 -0.00008 -0.00008 -3.13381 D24 0.00803 0.00001 -0.00015 0.00073 0.00057 0.00860 D25 3.13165 0.00000 0.00028 0.00017 0.00043 3.13208 D26 -0.00524 0.00000 0.00052 -0.00042 0.00010 -0.00514 D27 -3.14002 -0.00003 -0.00347 0.00346 0.00001 -3.14001 D28 0.00884 0.00001 -0.00048 0.00045 -0.00003 0.00881 D29 -3.14082 0.00002 -0.00019 0.00047 0.00028 -3.14054 D30 1.21950 0.00009 -0.00676 0.00924 0.00248 1.22198 D31 -2.95154 0.00007 -0.00694 0.00916 0.00221 -2.94932 D32 -0.83229 0.00014 -0.00758 0.00948 0.00190 -0.83039 D33 -2.95957 -0.00001 -0.00677 0.00946 0.00270 -2.95687 D34 -0.84742 -0.00003 -0.00695 0.00938 0.00243 -0.84500 D35 1.27183 0.00004 -0.00759 0.00970 0.00211 1.27394 D36 -0.87866 -0.00000 -0.00671 0.00926 0.00255 -0.87611 D37 1.23349 -0.00002 -0.00689 0.00918 0.00227 1.23576 D38 -2.93044 0.00006 -0.00754 0.00950 0.00196 -2.92849 D39 -0.99823 0.00002 -0.00049 0.00100 0.00051 -0.99772 D40 1.14107 0.00006 -0.00044 0.00091 0.00047 1.14153 D41 -3.08353 0.00000 -0.00071 0.00103 0.00032 -3.08321 D42 -3.10469 0.00003 -0.00006 0.00130 0.00125 -3.10345 D43 -0.96539 0.00007 -0.00001 0.00121 0.00120 -0.96420 D44 1.09319 0.00001 -0.00027 0.00133 0.00105 1.09425 D45 1.05994 0.00001 -0.00020 0.00059 0.00040 1.06033 D46 -3.08395 0.00005 -0.00015 0.00050 0.00035 -3.08360 D47 -1.02536 -0.00001 -0.00041 0.00061 0.00020 -1.02516 D48 0.01645 0.00007 0.00084 0.00269 0.00353 0.01998 D49 -3.09937 0.00011 -0.00095 0.00290 0.00196 -3.09741 D50 2.09977 0.00011 0.00102 0.00273 0.00374 2.10352 D51 -1.01604 0.00015 -0.00077 0.00295 0.00217 -1.01387 D52 -2.07872 0.00001 0.00091 0.00258 0.00349 -2.07522 D53 1.08865 0.00004 -0.00087 0.00280 0.00193 1.09058 D54 1.02242 -0.00004 -0.00015 -0.00052 -0.00067 1.02175 D55 3.11889 -0.00004 -0.00016 -0.00053 -0.00069 3.11820 D56 -1.07037 -0.00004 0.00007 -0.00054 -0.00047 -1.07085 D57 -1.11847 0.00003 0.00118 -0.00183 -0.00065 -1.11912 D58 0.97800 0.00003 0.00118 -0.00184 -0.00067 0.97733 D59 3.07192 0.00003 0.00140 -0.00186 -0.00046 3.07147 D60 3.09333 0.00000 -0.00031 -0.00055 -0.00086 3.09247 D61 -1.09338 -0.00000 -0.00032 -0.00056 -0.00088 -1.09427 D62 1.00054 0.00000 -0.00009 -0.00058 -0.00067 0.99987 D63 2.28368 -0.00003 -0.01767 0.01832 0.00065 2.28433 D64 -0.86532 0.00001 -0.01337 0.01411 0.00074 -0.86458 D65 -1.85018 -0.00001 -0.01836 0.01928 0.00092 -1.84926 D66 1.28401 0.00002 -0.01406 0.01507 0.00101 1.28502 D67 0.23051 0.00001 -0.01696 0.01811 0.00116 0.23167 D68 -2.91849 0.00005 -0.01265 0.01390 0.00125 -2.91723 D69 -0.00838 -0.00002 0.00022 -0.00027 -0.00005 -0.00843 D70 -3.14128 -0.00003 -0.00009 -0.00030 -0.00039 3.14152 D71 3.11547 0.00001 -0.00104 0.00110 0.00007 3.11554 D72 -0.01743 -0.00001 -0.00134 0.00107 -0.00027 -0.01770 D73 3.00319 -0.00000 0.00385 -0.00379 0.00006 3.00325 D74 -0.13911 0.00001 0.00401 -0.00390 0.00011 -0.13900 D75 -0.14753 0.00001 0.00417 -0.00376 0.00041 -0.14712 D76 2.99335 0.00002 0.00433 -0.00387 0.00046 2.99381 D77 3.13642 0.00001 0.00049 -0.00030 0.00019 3.13661 D78 -0.01660 0.00001 0.00079 -0.00064 0.00015 -0.01645 D79 -0.00447 0.00000 0.00033 -0.00019 0.00014 -0.00433 D80 3.12569 0.00000 0.00063 -0.00053 0.00010 3.12579 D81 -3.13784 -0.00001 -0.00056 0.00042 -0.00013 -3.13798 D82 -0.00258 -0.00001 -0.00048 0.00030 -0.00018 -0.00276 D83 0.00306 -0.00000 -0.00040 0.00032 -0.00009 0.00297 D84 3.13832 0.00000 -0.00033 0.00020 -0.00013 3.13819 D85 0.00290 -0.00000 -0.00007 -0.00006 -0.00013 0.00276 D86 3.13910 -0.00000 0.00018 -0.00023 -0.00005 3.13906 D87 -3.12740 0.00000 -0.00036 0.00027 -0.00010 -3.12750 D88 0.00880 0.00000 -0.00011 0.00010 -0.00001 0.00879 D89 3.13978 0.00000 0.00017 -0.00000 0.00017 3.13995 D90 0.00015 0.00000 -0.00013 0.00020 0.00007 0.00022 D91 0.00355 0.00000 -0.00008 0.00016 0.00008 0.00363 D92 -3.13608 0.00000 -0.00039 0.00037 -0.00002 -3.13610 D93 -3.14117 -0.00000 -0.00024 0.00012 -0.00012 -3.14128 D94 0.00246 -0.00000 -0.00024 0.00015 -0.00009 0.00237 D95 -0.00154 -0.00000 0.00006 -0.00008 -0.00002 -0.00155 D96 -3.14110 -0.00000 0.00006 -0.00006 0.00001 -3.14109 D97 -0.00010 0.00000 0.00021 -0.00018 0.00002 -0.00007 D98 -3.13532 -0.00000 0.00013 -0.00006 0.00007 -3.13525 D99 3.13945 0.00000 0.00021 -0.00021 0.00000 3.13945 D100 0.00423 -0.00000 0.00013 -0.00009 0.00005 0.00427 D101 -3.12228 -0.00002 -0.00143 -0.00023 -0.00166 -3.12393 D102 0.01684 -0.00000 -0.00139 -0.00041 -0.00180 0.01504 D103 -0.00513 -0.00005 0.00026 -0.00043 -0.00017 -0.00530 D104 3.13399 -0.00004 0.00030 -0.00061 -0.00031 3.13368 D105 0.00524 0.00009 0.00092 0.00096 0.00188 0.00712 D106 3.12199 -0.00000 0.00143 0.00015 0.00158 3.12358 D107 -3.11147 0.00013 -0.00081 0.00117 0.00036 -3.11111 D108 0.00528 0.00004 -0.00030 0.00036 0.00007 0.00535 D109 -3.14140 0.00002 -0.00004 0.00013 0.00009 -3.14132 D110 0.00098 0.00002 -0.00010 0.00012 0.00002 0.00100 D111 0.00268 0.00001 -0.00008 0.00031 0.00023 0.00291 D112 -3.13812 0.00001 -0.00014 0.00030 0.00016 -3.13796 D113 -3.13747 0.00002 -0.00011 0.00028 0.00017 -3.13730 D114 0.00010 -0.00001 0.00004 -0.00008 -0.00004 0.00007 D115 0.00333 0.00002 -0.00005 0.00029 0.00024 0.00357 D116 3.14090 -0.00001 0.00010 -0.00007 0.00003 3.14093 D117 -0.00324 -0.00003 0.00003 -0.00036 -0.00034 -0.00358 D118 3.13325 -0.00004 0.00027 -0.00052 -0.00025 3.13300 D119 -3.14077 -0.00000 -0.00012 -0.00000 -0.00012 -3.14089 D120 -0.00428 -0.00002 0.00012 -0.00016 -0.00004 -0.00431 D121 3.11597 -0.00009 0.00066 -0.00076 -0.00010 3.11587 D122 -0.00108 0.00000 0.00015 0.00004 0.00019 -0.00089 D123 -0.02063 -0.00007 0.00042 -0.00061 -0.00019 -0.02082 D124 -3.13768 0.00002 -0.00009 0.00019 0.00011 -3.13758 Item Value Threshold Converged? Maximum Force 0.000291 0.000002 NO RMS Force 0.000052 0.000001 NO Maximum Displacement 0.014813 0.000006 NO RMS Displacement 0.002804 0.000004 NO Predicted change in Energy=-2.749967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892843 8.114973 6.735159 2 9 0 -1.798234 10.942686 2.991620 3 9 0 2.396042 9.333558 -0.055053 4 8 0 1.183300 8.324342 4.472733 5 7 0 1.089846 11.291515 4.950834 6 7 0 2.379589 11.057982 5.309205 7 7 0 2.212172 12.982261 4.104177 8 7 0 -0.464361 7.309551 6.530158 9 7 0 3.547015 3.962642 12.094603 10 6 0 3.000204 12.103514 4.778266 11 6 0 1.016178 12.430193 4.230811 12 6 0 0.042639 10.330357 5.217314 13 6 0 0.055575 9.135257 4.227681 14 6 0 -1.258959 8.309024 4.410768 15 6 0 -1.274507 7.085519 3.495288 16 6 0 -1.414298 7.886533 5.841974 17 6 0 -2.159072 7.385982 8.099804 18 6 0 -0.863083 7.021453 7.818418 19 6 0 2.794516 4.483672 11.366939 20 6 0 0.072362 6.373224 8.738638 21 6 0 -0.237824 6.213591 10.098908 22 6 0 0.647755 5.594825 10.963072 23 6 0 1.878584 5.119439 10.481560 24 6 0 2.201562 5.276201 9.125017 25 6 0 1.306121 5.895877 8.269460 26 6 0 0.172808 9.632951 2.796740 27 6 0 1.246490 9.245044 1.993786 28 6 0 1.348306 9.725803 0.697145 29 6 0 0.416397 10.592748 0.147120 30 6 0 -0.655616 10.991548 0.938595 31 6 0 -0.754953 10.509662 2.233407 32 1 0 4.067335 12.237073 4.892526 33 1 0 0.080848 12.811792 3.843716 34 1 0 1.018189 7.877284 5.322497 35 1 0 -2.099878 8.960286 4.152756 36 1 0 -2.716805 7.253772 9.015688 37 1 0 -1.178735 6.586678 10.490919 38 1 0 0.398612 5.479083 12.012390 39 1 0 3.151592 4.909172 8.751442 40 1 0 1.553907 6.011408 7.219952 41 1 0 1.996633 8.571817 2.388729 42 1 0 0.531106 10.947204 -0.870552 43 1 0 -1.411148 11.673743 0.566078 44 1 0 -0.910151 10.861587 5.170250 45 1 0 0.177336 9.954777 6.234406 46 1 0 -0.413632 6.445503 3.702577 47 1 0 -2.185007 6.501455 3.646555 48 1 0 -1.233267 7.388446 2.445882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817491 0.000000 3 F 8.692770 5.428026 0.000000 4 O 4.666621 4.235442 4.794800 0.000000 5 N 5.397782 3.507308 5.531605 3.006896 0.000000 6 N 6.204289 4.778986 5.634641 3.098964 1.358825 7 N 7.528197 4.634761 5.535886 4.784414 2.198879 8 N 2.566760 5.244058 7.459459 2.824462 4.556957 9 N 9.350790 12.655316 13.333628 9.094201 10.525374 10 C 7.380101 5.250203 5.603449 4.204358 2.082928 11 C 6.338244 3.416020 5.464596 4.116365 1.349240 12 C 3.978547 2.952537 5.859179 2.424790 1.446194 13 C 4.002699 2.869017 4.884560 1.410459 2.498422 14 C 2.847811 3.039898 5.861080 2.443093 3.834554 15 C 3.765043 3.925011 5.579565 2.920770 5.039760 16 C 1.742429 4.196665 7.168508 2.968840 4.319579 17 C 1.712339 6.234894 9.541689 5.020719 5.977012 18 C 2.547383 6.288764 8.829455 4.132652 5.501854 19 C 8.184484 11.530750 12.415397 8.054616 9.508892 20 C 3.979957 7.576763 9.565149 4.820684 6.290653 21 C 4.688197 8.678293 10.944149 6.174845 7.351917 22 C 6.063186 9.905884 11.765786 7.061273 8.294259 23 C 6.765742 10.174891 11.359876 6.845497 8.324996 24 C 6.302619 9.258833 10.038608 5.654358 7.405654 25 C 4.990968 7.934916 9.072106 4.508621 6.338214 26 C 5.216667 2.374530 3.628379 2.354252 2.869131 27 C 6.394667 3.626018 2.350967 2.645159 3.599543 28 C 7.552466 4.079968 1.348113 4.030680 4.540058 29 C 7.777705 3.621909 2.354874 4.944161 4.900762 30 C 6.846899 2.350080 3.612324 4.794344 4.385736 31 C 5.529094 1.360453 4.068051 3.680629 3.376238 32 H 8.296450 6.300300 5.975129 4.878867 3.124567 33 H 6.266051 2.783985 5.714773 4.663503 2.134251 34 H 4.165128 4.770946 5.739099 0.974280 3.435148 35 H 2.830574 2.317140 6.169141 3.359474 4.030620 36 H 2.444068 7.123290 10.618148 6.082383 6.878735 37 H 4.402225 8.694715 11.469173 6.694569 7.614098 38 H 6.755054 10.772714 12.824581 8.096768 9.172117 39 H 7.132864 9.699465 9.884352 5.817638 7.709067 40 H 4.943035 7.309798 8.041864 3.610295 5.765742 41 H 6.557983 4.515032 2.590724 2.250739 3.844918 42 H 8.808622 4.510236 2.597475 5.987943 5.858266 43 H 7.274464 2.562720 4.511870 5.762950 5.062327 44 H 3.731474 2.354081 6.369426 3.362541 2.057418 45 H 3.614088 3.923584 6.698199 2.602647 2.065696 46 H 4.257954 4.758911 5.509529 2.583286 5.225171 47 H 3.555833 4.505893 6.535191 3.918033 5.947309 48 H 4.656171 3.640006 4.817678 3.289957 5.187059 6 7 8 9 10 6 N 0.000000 7 N 2.276614 0.000000 8 N 4.861020 6.725240 0.000000 9 N 9.886778 12.123624 7.632561 0.000000 10 C 1.326723 1.359260 6.168826 10.959087 0.000000 11 C 2.214675 1.323336 5.805167 11.829783 2.083935 12 C 2.449330 3.602575 3.332548 10.006276 3.476210 13 C 3.204310 4.411984 2.984114 10.041641 4.217171 14 C 4.647902 5.829399 2.474297 10.051355 5.716089 15 C 5.694135 6.877445 3.149121 10.341550 6.715613 16 C 4.973481 6.491353 1.307244 8.894207 6.196953 17 C 6.470740 8.148077 2.311206 7.761256 7.739887 18 C 5.753663 7.667073 1.378982 6.862292 7.070704 19 C 8.949294 11.194322 6.480765 1.169283 10.075460 20 C 6.247501 8.350832 2.458081 5.398761 7.555992 21 C 7.297961 9.367720 3.740110 4.834726 8.572354 22 C 8.050562 10.201277 4.881374 3.514270 9.281642 23 C 7.891170 10.129475 5.089161 2.593019 9.086412 24 C 6.929727 9.197408 4.239687 3.514843 8.132913 25 C 6.046716 8.269664 2.856265 4.836396 7.320731 26 C 3.634980 4.133555 4.443262 11.401225 4.245503 27 C 3.944954 4.399213 5.220328 11.628530 4.358864 28 C 4.910127 4.791518 6.568720 12.959568 5.003781 29 C 5.542354 4.959121 7.231756 14.017896 5.514162 30 C 5.321571 4.712542 6.697706 13.839225 5.417062 31 C 4.425669 4.291545 5.365373 12.594189 4.808105 32 H 2.100562 2.149052 6.891922 10.982116 1.081509 33 H 3.241560 2.153936 6.147266 12.585663 3.146058 34 H 3.459831 5.382443 1.994674 8.220754 4.699531 35 H 5.079698 5.896815 3.324437 10.951565 6.023453 36 H 7.360929 9.012954 3.354769 7.716651 8.611616 37 H 7.713909 9.653611 4.089071 5.638270 8.974041 38 H 8.943214 11.051086 5.843817 3.495540 10.148098 39 H 7.088925 9.362390 4.875555 3.496999 8.219951 40 H 5.458994 7.663822 2.496878 5.650853 6.720667 41 H 3.854459 4.737218 4.980084 10.855973 4.380631 42 H 6.451245 5.631640 8.306262 15.032467 6.272372 43 H 6.102958 5.230565 7.450693 14.729268 6.114512 44 H 3.298526 3.922075 3.829496 10.742832 4.121518 45 H 2.631156 4.224228 2.737967 9.033400 3.834840 46 H 5.626571 7.055872 2.957088 9.606114 6.695108 47 H 6.660472 7.845091 3.453811 10.520036 7.716881 48 H 5.892100 6.775821 4.156772 11.299780 6.752344 11 12 13 14 15 11 C 0.000000 12 C 2.516004 0.000000 13 C 3.432109 1.551710 0.000000 14 C 4.710909 2.535835 1.563388 0.000000 15 C 5.861209 3.902463 2.550872 1.528172 0.000000 16 C 5.398880 2.912926 2.515110 1.500326 2.483566 17 C 7.106011 4.671791 4.791447 3.907838 4.698330 18 C 6.756997 4.305220 4.266789 3.664237 4.343135 19 C 10.827465 8.920451 8.950309 8.913601 9.235228 20 C 7.609084 5.297123 5.289408 4.924449 5.460232 21 C 8.640210 6.391900 6.564566 6.147235 6.741125 22 C 9.601111 7.470286 7.632223 7.344054 7.853983 23 C 9.657263 7.631294 7.652526 7.541362 7.912992 24 C 8.748599 6.743559 6.594048 6.587667 6.859339 25 C 7.687134 5.529611 5.328548 5.224214 5.555862 26 C 3.254597 2.522399 1.519551 2.531368 3.011992 27 C 3.899038 3.608088 2.533895 3.604887 3.643280 28 C 4.462156 4.743646 3.805862 4.753534 4.656163 29 C 4.518017 5.090718 4.348040 5.118681 5.135177 30 C 3.962737 4.385450 3.843137 4.428989 4.709222 31 C 3.288612 3.093866 2.554031 3.136516 3.686060 32 H 3.128053 4.465337 5.114440 6.635591 7.551560 33 H 1.081805 2.836503 3.696616 4.731971 5.894793 34 H 4.681962 2.642032 1.925551 2.490593 3.036781 35 H 4.664350 2.756947 2.163841 1.094467 2.151337 36 H 7.976562 5.613159 5.843893 4.944104 5.708182 37 H 8.840433 6.581626 6.873640 6.319901 7.014048 38 H 10.452381 8.356712 8.607378 8.278934 8.827286 39 H 9.031160 7.179478 6.921671 7.060694 7.207912 40 H 7.101050 4.994779 4.577894 4.591598 4.798621 41 H 4.386528 3.861534 2.732565 3.841429 3.759510 42 H 5.334647 6.138503 5.431507 6.169009 6.101919 43 H 4.460314 5.054916 4.690685 5.111373 5.445250 44 H 2.655902 1.091892 2.191182 2.685900 4.146920 45 H 3.293286 1.092557 2.171033 2.845541 4.224128 46 H 6.175751 4.194604 2.780407 2.165368 1.092563 47 H 6.763053 4.700019 3.506399 2.169998 1.092256 48 H 5.802171 4.238350 2.808429 2.170000 1.093032 16 17 18 19 20 16 C 0.000000 17 C 2.429617 0.000000 18 C 2.226776 1.375371 0.000000 19 C 7.734263 6.605725 5.693010 0.000000 20 C 3.590394 2.532407 1.463579 4.229479 0.000000 21 C 4.722745 3.010334 2.498845 3.714244 1.404291 22 C 5.977427 4.391449 3.769184 2.450786 2.425920 23 C 6.326583 5.206980 4.269277 1.423737 2.805743 24 C 5.537748 4.951501 3.761005 2.450696 2.426158 25 C 4.154044 3.775812 2.485117 3.715376 1.403620 26 C 3.852574 6.213616 5.754150 10.336185 6.778057 27 C 4.871745 7.234461 6.581869 10.626526 7.424215 28 C 6.122431 8.519145 7.931978 11.975640 8.805307 29 C 6.565546 8.953299 8.558038 12.994637 9.577939 30 C 5.853191 8.157415 7.945858 12.767389 9.093929 31 C 4.509689 6.792904 6.585715 11.503595 7.753232 32 H 7.062361 8.519851 7.750649 10.181028 8.070757 33 H 5.521473 7.250582 7.086415 11.546447 8.087984 34 H 2.487356 4.248506 3.240564 7.155922 3.850559 35 H 2.115755 4.249838 4.327333 9.799979 5.695773 36 H 3.488463 1.080457 2.218944 6.601250 2.937954 37 H 4.832991 2.705065 2.725973 4.580041 2.163630 38 H 6.867058 5.048399 4.643294 2.673538 3.409307 39 H 6.178757 5.895962 4.631402 2.673832 3.409585 40 H 3.771626 4.055836 2.687042 4.590271 2.152277 41 H 4.901935 7.161876 6.329544 9.897363 6.989848 42 H 7.629568 10.019315 9.636052 14.023426 10.652149 43 H 6.494462 8.700650 8.633690 13.639770 9.853275 44 H 3.091330 4.714014 4.664937 9.633344 5.817570 45 H 2.639116 3.941728 3.492270 7.945156 4.371466 46 H 2.766753 4.823554 4.180176 8.537180 5.059973 47 H 2.707822 4.540319 4.407076 9.405925 5.571487 48 H 3.437194 5.729220 5.397764 10.210093 6.506467 21 22 23 24 25 21 C 0.000000 22 C 1.383438 0.000000 23 C 2.413043 1.404559 0.000000 24 C 2.788866 2.427815 1.403246 0.000000 25 C 2.414869 2.789198 2.413288 1.384844 0.000000 26 C 8.073556 9.122555 9.074024 7.946332 6.723152 27 C 8.779858 9.702097 9.458461 8.216954 7.113688 28 C 10.160935 11.088057 10.827491 9.568491 8.485874 29 C 10.892342 11.917113 11.785404 10.585609 9.424680 30 C 10.339960 11.459212 11.487908 10.384901 9.140889 31 C 8.977180 10.115843 10.199120 9.144637 7.872037 32 H 9.051141 9.626241 9.310674 8.357561 7.696672 33 H 9.097540 10.153385 10.318193 9.443235 8.301709 34 H 5.211483 6.096140 5.912860 4.756591 3.562789 35 H 6.809427 8.078132 8.404405 7.536461 6.159438 36 H 2.898395 4.226663 5.274634 5.302177 4.310994 37 H 1.085440 2.131377 3.391177 3.874203 3.403909 38 H 2.146151 1.084682 2.159422 3.410090 3.873863 39 H 3.873670 3.410371 2.158256 1.084815 2.147477 40 H 3.396994 3.873706 3.396927 2.142255 1.084533 41 H 8.366653 9.176127 8.799247 7.502043 6.497726 42 H 11.971943 12.988312 12.831563 11.613014 10.471694 43 H 11.048294 12.218421 12.332803 11.279878 10.005467 44 H 6.807904 7.982646 8.304175 7.517944 6.259012 45 H 5.394738 6.449089 6.656805 5.860221 4.678703 46 H 6.402949 7.386812 7.277865 6.132647 4.910811 47 H 6.745906 7.897971 8.070938 7.124379 5.824598 48 H 7.806408 8.904934 8.910899 7.801953 6.526125 26 27 28 29 30 26 C 0.000000 27 C 1.395708 0.000000 28 C 2.408053 1.386641 0.000000 29 C 2.828609 2.432187 1.386570 0.000000 30 C 2.446381 2.789572 2.382459 1.390929 0.000000 31 C 1.395245 2.379591 2.719970 2.394066 1.385143 32 H 5.132359 5.031113 5.594713 6.209028 6.284200 33 H 3.348081 4.183617 4.585922 4.324531 3.506479 34 H 3.190060 3.605996 4.991982 5.875408 5.631951 35 H 2.730634 3.992546 4.941380 5.004167 4.067279 36 H 7.258489 8.305419 9.583017 9.980842 9.135584 37 H 8.384917 9.227671 10.590470 11.206570 10.532020 38 H 10.111073 10.736563 12.123172 12.920313 12.414814 39 H 8.163683 8.251977 9.556332 10.668584 10.608050 40 H 5.881140 6.153351 7.509062 8.503385 8.315001 41 H 2.149143 1.082557 2.147899 3.406776 3.872004 42 H 3.912119 3.407867 2.148793 1.083723 2.164091 43 H 3.413152 3.872979 3.380272 2.164254 1.083968 44 H 2.883730 4.165842 5.138025 5.202292 4.241295 45 H 3.452701 4.430539 5.664350 6.125293 5.460249 46 H 3.365155 3.676058 4.785124 5.525383 5.325850 47 H 4.010953 4.694050 5.619585 5.979299 5.461962 48 H 2.671694 3.130582 3.896901 4.274722 3.948157 31 32 33 34 35 31 C 0.000000 32 H 5.771423 0.000000 33 H 2.931119 4.162016 0.000000 34 H 4.428987 5.337596 5.235912 0.000000 35 H 2.809501 7.022757 4.436798 3.501933 0.000000 36 H 7.774897 9.373276 8.091214 5.289481 5.190461 37 H 9.151825 9.528390 9.193688 5.762355 6.830434 38 H 11.057393 10.479619 10.981658 7.133716 8.951819 39 H 9.439882 8.332344 9.796256 5.011862 8.070773 40 H 7.101462 7.105853 7.733957 2.714557 5.608361 41 H 3.369064 4.898051 4.874895 3.169656 4.477064 42 H 3.388208 6.883440 5.089572 6.929323 6.008624 43 H 2.136741 7.003518 3.776787 6.552733 4.549886 44 H 2.961923 5.171504 2.558334 3.556367 2.462863 45 H 4.145487 4.705488 3.726559 2.419626 3.241602 46 H 4.335014 7.418715 6.387022 2.593116 3.061081 47 H 4.484169 8.575636 6.707706 3.868094 2.511839 48 H 3.164794 7.588915 5.752696 3.685503 2.476916 36 37 38 39 40 36 H 0.000000 37 H 2.233155 0.000000 38 H 4.672854 2.455537 0.000000 39 H 6.324955 4.958986 4.305517 0.000000 40 H 4.796574 4.300872 4.958380 2.472445 0.000000 41 H 8.238345 8.925762 10.233939 7.431891 5.485655 42 H 11.042107 12.289051 13.996003 11.657940 9.532286 43 H 9.624801 11.155031 13.140285 11.557604 9.226464 44 H 5.573842 6.830556 8.803356 8.046983 5.813527 45 H 4.838079 5.594722 7.312037 6.374935 4.291434 46 H 5.846970 6.832782 8.405159 6.368844 4.053588 47 H 5.447603 6.918466 8.815187 7.554768 5.195074 48 H 6.736570 8.085074 9.890741 8.070556 5.697044 41 42 43 44 45 41 H 0.000000 42 H 4.291055 0.000000 43 H 4.955500 2.522721 0.000000 44 H 4.629179 6.210946 4.702020 0.000000 45 H 4.473439 7.182653 6.132542 1.771260 0.000000 46 H 3.472288 6.486243 6.177957 4.679999 4.367425 47 H 4.832663 6.895377 6.069659 4.791415 4.919662 48 H 3.440332 5.174603 4.682849 4.425980 4.788399 46 47 48 46 H 0.000000 47 H 1.773143 0.000000 48 H 1.772067 1.770361 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2415141 0.0697001 0.0645931 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.3682787478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.002513 -0.000521 0.001078 Rot= 1.000000 0.000036 -0.000032 0.000058 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 3.89D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1278 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 3.20D-15 for 1278 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906162 A.U. after 8 cycles NFock= 8 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 0.000018926 0.000011361 0.000014343 2 9 0.000041766 0.000099886 0.000006742 3 9 -0.000005218 -0.000002803 0.000004521 4 8 0.000002714 0.000054381 -0.000095841 5 7 0.000032618 -0.000066863 -0.000048309 6 7 -0.000011327 -0.000015122 0.000134858 7 7 -0.000049277 0.000004252 -0.000026022 8 7 0.000036691 -0.000030919 0.000025372 9 7 0.000003216 -0.000066058 0.000008804 10 6 -0.000019910 -0.000033833 -0.000074786 11 6 0.000040012 0.000042185 -0.000038185 12 6 -0.000018280 -0.000038958 -0.000038385 13 6 0.000106676 0.000056110 0.000021501 14 6 -0.000122175 -0.000060531 -0.000018971 15 6 0.000021119 0.000034083 0.000012485 16 6 -0.000027211 0.000030227 -0.000010930 17 6 0.000010443 -0.000015551 0.000006041 18 6 -0.000025087 0.000026005 -0.000006796 19 6 -0.000000292 0.000128784 -0.000028558 20 6 -0.000016902 -0.000001909 0.000000385 21 6 -0.000009459 0.000007176 0.000031894 22 6 -0.000022788 -0.000004290 0.000032210 23 6 0.000000749 -0.000045184 -0.000003532 24 6 0.000027845 -0.000012486 -0.000024156 25 6 0.000031048 -0.000008591 -0.000007778 26 6 -0.000040253 0.000003260 0.000070267 27 6 0.000008104 0.000029928 0.000024711 28 6 0.000020301 -0.000012799 -0.000017615 29 6 -0.000026019 0.000004036 0.000019544 30 6 -0.000011566 0.000012924 0.000002403 31 6 0.000038586 -0.000061597 -0.000030766 32 1 -0.000010525 -0.000001412 0.000005397 33 1 -0.000061195 -0.000035479 0.000036787 34 1 -0.000007286 -0.000006504 0.000000049 35 1 0.000006738 -0.000025303 0.000023848 36 1 -0.000007581 0.000012255 -0.000002099 37 1 0.000017160 -0.000009988 -0.000000061 38 1 -0.000005478 0.000003760 -0.000004405 39 1 0.000000571 0.000000256 -0.000008839 40 1 0.000005432 0.000003172 -0.000001774 41 1 0.000010744 0.000007299 -0.000001631 42 1 -0.000002391 -0.000000429 -0.000004172 43 1 0.000007931 -0.000002104 0.000000840 44 1 0.000025894 0.000002707 0.000019313 45 1 -0.000014404 -0.000018513 -0.000012560 46 1 0.000003815 -0.000002344 0.000003280 47 1 0.000004964 0.000008852 0.000004510 48 1 -0.000009439 -0.000003330 -0.000003934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000134858 RMS 0.000034235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000193630 RMS 0.000038482 Search for a local minimum. Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 DE= -2.38D-06 DEPred=-2.75D-06 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 2.3784D-01 3.7084D-02 Trust test= 8.65D-01 RLast= 1.24D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00148 0.00271 0.00373 0.00617 0.00674 Eigenvalues --- 0.00843 0.01166 0.01231 0.01495 0.01558 Eigenvalues --- 0.01756 0.01813 0.01906 0.02036 0.02046 Eigenvalues --- 0.02083 0.02123 0.02132 0.02151 0.02172 Eigenvalues --- 0.02177 0.02199 0.02205 0.02209 0.02220 Eigenvalues --- 0.02229 0.02241 0.02246 0.02255 0.02267 Eigenvalues --- 0.02409 0.02459 0.02614 0.02755 0.03347 Eigenvalues --- 0.04122 0.04545 0.04953 0.04977 0.05293 Eigenvalues --- 0.05378 0.05581 0.05633 0.05905 0.06727 Eigenvalues --- 0.07552 0.08195 0.08766 0.09690 0.12403 Eigenvalues --- 0.15148 0.15617 0.15812 0.15982 0.15993 Eigenvalues --- 0.15997 0.16001 0.16004 0.16007 0.16009 Eigenvalues --- 0.16031 0.16044 0.16108 0.16435 0.16906 Eigenvalues --- 0.18873 0.19286 0.20218 0.22049 0.22244 Eigenvalues --- 0.22613 0.22824 0.23147 0.23492 0.23729 Eigenvalues --- 0.24042 0.24660 0.24876 0.24965 0.24993 Eigenvalues --- 0.25051 0.25252 0.25281 0.25961 0.26894 Eigenvalues --- 0.28984 0.29472 0.29891 0.30210 0.31006 Eigenvalues --- 0.32739 0.33455 0.34351 0.34444 0.34484 Eigenvalues --- 0.34555 0.34656 0.34870 0.35251 0.35337 Eigenvalues --- 0.35395 0.35438 0.35455 0.35495 0.35529 Eigenvalues --- 0.35800 0.35939 0.36080 0.36557 0.37565 Eigenvalues --- 0.38692 0.39405 0.41447 0.41733 0.42277 Eigenvalues --- 0.42981 0.44080 0.44691 0.45190 0.46118 Eigenvalues --- 0.46686 0.46792 0.46971 0.47194 0.47508 Eigenvalues --- 0.47848 0.48186 0.48795 0.50042 0.51407 Eigenvalues --- 0.52386 0.53089 0.53920 0.55464 0.58472 Eigenvalues --- 0.62850 0.64829 1.22391 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-4.25683269D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54341 -0.56855 -0.01039 -0.18790 0.53713 RFO-DIIS coefs: -0.09861 -0.27394 1.60366 -1.96417 0.41936 Iteration 1 RMS(Cart)= 0.00703657 RMS(Int)= 0.00001760 Iteration 2 RMS(Cart)= 0.00002812 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29271 -0.00000 -0.00028 0.00023 -0.00005 3.29266 R2 3.23585 -0.00001 0.00009 -0.00013 -0.00004 3.23581 R3 2.57088 0.00000 0.00016 -0.00009 0.00006 2.57095 R4 2.54756 -0.00000 -0.00008 0.00011 0.00003 2.54760 R5 2.66538 -0.00005 0.00007 -0.00002 0.00004 2.66542 R6 1.84112 0.00000 0.00002 -0.00003 -0.00001 1.84111 R7 2.56781 -0.00003 -0.00001 -0.00001 -0.00002 2.56779 R8 2.54969 -0.00003 0.00003 -0.00003 0.00000 2.54969 R9 2.73291 -0.00013 -0.00018 0.00019 0.00000 2.73292 R10 2.50714 0.00004 0.00008 -0.00003 0.00005 2.50719 R11 2.56863 0.00005 -0.00008 0.00013 0.00005 2.56868 R12 2.50074 -0.00007 -0.00005 -0.00001 -0.00006 2.50068 R13 2.47033 0.00004 0.00006 0.00001 0.00007 2.47040 R14 2.60590 0.00001 -0.00002 0.00000 -0.00001 2.60589 R15 2.20962 0.00004 -0.00003 0.00006 0.00002 2.20965 R16 2.04376 -0.00001 0.00004 -0.00006 -0.00002 2.04373 R17 2.04432 0.00003 0.00005 -0.00010 -0.00005 2.04427 R18 2.93231 -0.00015 -0.00012 0.00018 0.00006 2.93237 R19 2.06338 -0.00002 0.00018 -0.00027 -0.00009 2.06329 R20 2.06463 -0.00001 0.00008 -0.00013 -0.00004 2.06459 R21 2.95438 0.00008 -0.00048 0.00089 0.00042 2.95479 R22 2.87154 -0.00004 0.00003 -0.00015 -0.00012 2.87141 R23 2.88783 -0.00004 -0.00002 -0.00003 -0.00005 2.88777 R24 2.83521 0.00001 -0.00008 0.00012 0.00004 2.83525 R25 2.06824 -0.00003 0.00018 -0.00025 -0.00007 2.06818 R26 2.06465 0.00001 -0.00002 0.00003 0.00001 2.06465 R27 2.06406 -0.00001 0.00006 -0.00010 -0.00004 2.06403 R28 2.06553 0.00000 -0.00001 0.00001 0.00000 2.06553 R29 2.59907 -0.00001 0.00000 -0.00001 -0.00000 2.59907 R30 2.04177 0.00000 0.00000 -0.00001 -0.00001 2.04176 R31 2.76576 0.00001 0.00001 0.00000 0.00001 2.76577 R32 2.69047 -0.00004 0.00016 -0.00025 -0.00009 2.69038 R33 2.65373 0.00003 -0.00009 0.00015 0.00006 2.65378 R34 2.65246 0.00004 -0.00016 0.00025 0.00009 2.65255 R35 2.61432 -0.00001 0.00002 -0.00004 -0.00002 2.61430 R36 2.05118 -0.00002 0.00007 -0.00011 -0.00004 2.05114 R37 2.65423 0.00003 -0.00013 0.00021 0.00008 2.65431 R38 2.04975 -0.00000 0.00002 -0.00003 -0.00001 2.04974 R39 2.65175 0.00002 -0.00009 0.00014 0.00005 2.65180 R40 2.61698 -0.00001 0.00003 -0.00005 -0.00002 2.61696 R41 2.05000 0.00000 -0.00000 0.00001 0.00000 2.05001 R42 2.04947 0.00000 0.00000 -0.00001 -0.00000 2.04947 R43 2.63751 0.00001 -0.00000 -0.00002 -0.00002 2.63749 R44 2.63663 -0.00000 -0.00019 0.00019 0.00000 2.63663 R45 2.62037 -0.00001 0.00002 -0.00002 -0.00000 2.62037 R46 2.04574 0.00000 -0.00008 0.00012 0.00004 2.04577 R47 2.62024 -0.00000 -0.00004 0.00005 0.00002 2.62025 R48 2.62848 -0.00002 0.00006 -0.00009 -0.00003 2.62845 R49 2.04794 0.00000 -0.00001 0.00002 0.00001 2.04795 R50 2.61754 -0.00000 -0.00006 0.00005 -0.00001 2.61753 R51 2.04840 -0.00001 0.00003 -0.00005 -0.00002 2.04838 A1 1.55988 0.00001 0.00001 0.00002 0.00002 1.55990 A2 1.85443 -0.00001 -0.00011 0.00011 -0.00000 1.85443 A3 1.91517 0.00008 -0.00004 0.00015 0.00012 1.91529 A4 2.12290 0.00011 0.00062 -0.00009 0.00053 2.12343 A5 2.23914 -0.00019 -0.00064 -0.00003 -0.00067 2.23848 A6 1.77523 -0.00009 0.00006 -0.00025 -0.00018 1.77505 A7 1.77910 -0.00003 0.00012 -0.00023 -0.00011 1.77899 A8 1.95401 -0.00001 0.00007 -0.00015 -0.00009 1.95392 A9 2.02276 0.00004 -0.00012 0.00028 0.00016 2.02293 A10 2.11367 -0.00003 0.00004 -0.00014 -0.00010 2.11357 A11 2.14671 -0.00002 0.00007 -0.00014 -0.00007 2.14664 A12 1.93242 -0.00000 -0.00004 0.00006 0.00002 1.93245 A13 2.13631 -0.00007 -0.00006 -0.00021 -0.00027 2.13605 A14 2.21430 0.00007 0.00010 0.00014 0.00024 2.21454 A15 1.96960 -0.00014 0.00057 -0.00038 0.00019 1.96979 A16 1.87609 -0.00000 -0.00045 -0.00021 -0.00067 1.87542 A17 1.88676 0.00010 0.00036 0.00032 0.00068 1.88743 A18 1.93317 0.00004 0.00012 -0.00006 0.00006 1.93323 A19 1.90491 0.00003 -0.00083 0.00076 -0.00007 1.90484 A20 1.89120 -0.00002 0.00025 -0.00043 -0.00018 1.89102 A21 1.91629 0.00007 -0.00034 0.00052 0.00018 1.91647 A22 1.92632 0.00001 0.00014 -0.00006 0.00008 1.92640 A23 1.86526 -0.00009 0.00073 -0.00120 -0.00047 1.86479 A24 1.90216 -0.00009 -0.00070 0.00065 -0.00005 1.90211 A25 1.92726 -0.00002 0.00079 -0.00052 0.00027 1.92754 A26 1.92649 0.00013 -0.00059 0.00058 -0.00001 1.92648 A27 1.94070 -0.00001 0.00024 -0.00016 0.00007 1.94077 A28 1.92580 -0.00005 -0.00015 -0.00000 -0.00015 1.92564 A29 1.87963 0.00003 -0.00040 0.00039 -0.00002 1.87962 A30 1.92299 0.00006 -0.00030 0.00052 0.00022 1.92321 A31 1.90432 -0.00000 0.00026 -0.00028 -0.00003 1.90429 A32 1.88904 -0.00003 0.00037 -0.00047 -0.00011 1.88893 A33 1.92552 -0.00000 -0.00015 0.00025 0.00011 1.92562 A34 1.93226 -0.00001 0.00007 -0.00019 -0.00012 1.93213 A35 1.93145 0.00001 0.00004 0.00003 0.00007 1.93152 A36 1.89368 0.00000 -0.00000 -0.00005 -0.00006 1.89363 A37 1.89101 0.00000 -0.00010 0.00014 0.00004 1.89106 A38 1.88874 -0.00000 0.00013 -0.00017 -0.00004 1.88869 A39 1.98737 -0.00001 0.00001 0.00001 0.00003 1.98740 A40 2.14115 -0.00002 0.00039 -0.00032 0.00010 2.14125 A41 2.15464 0.00004 -0.00048 0.00031 -0.00013 2.15451 A42 1.93219 -0.00001 0.00003 -0.00007 -0.00004 1.93215 A43 2.10186 -0.00001 -0.00008 0.00003 -0.00005 2.10181 A44 2.24901 0.00002 0.00005 0.00005 0.00009 2.24910 A45 1.99129 0.00002 -0.00012 0.00020 0.00008 1.99137 A46 2.08876 -0.00002 0.00009 -0.00014 -0.00005 2.08870 A47 2.20311 0.00001 0.00004 -0.00006 -0.00002 2.20309 A48 2.11555 0.00001 0.00005 -0.00006 -0.00001 2.11554 A49 2.09701 -0.00002 0.00007 -0.00012 -0.00005 2.09695 A50 2.07063 0.00001 -0.00012 0.00019 0.00007 2.07070 A51 2.11124 -0.00000 0.00007 -0.00010 -0.00003 2.11121 A52 2.09698 0.00001 -0.00006 0.00011 0.00005 2.09702 A53 2.07491 -0.00000 -0.00001 -0.00001 -0.00002 2.07490 A54 2.09231 -0.00001 0.00012 -0.00020 -0.00007 2.09223 A55 2.10015 -0.00000 0.00009 -0.00016 -0.00006 2.10009 A56 2.09072 0.00002 -0.00022 0.00035 0.00014 2.09085 A57 2.09636 -0.00001 0.00011 -0.00018 -0.00007 2.09629 A58 2.09785 -0.00002 0.00015 -0.00022 -0.00008 2.09777 A59 2.08897 0.00003 -0.00026 0.00041 0.00015 2.08912 A60 2.09255 -0.00002 0.00020 -0.00031 -0.00011 2.09244 A61 2.09056 0.00002 -0.00020 0.00032 0.00012 2.09068 A62 2.10007 0.00000 0.00001 -0.00001 -0.00001 2.10006 A63 2.11066 -0.00000 -0.00001 0.00001 0.00000 2.11066 A64 2.08067 0.00000 -0.00004 0.00006 0.00002 2.08069 A65 2.09184 -0.00000 0.00005 -0.00007 -0.00002 2.09182 A66 2.10607 -0.00012 0.00042 -0.00068 -0.00026 2.10581 A67 2.13496 0.00014 -0.00047 0.00079 0.00032 2.13528 A68 2.04191 -0.00003 0.00006 -0.00012 -0.00006 2.04185 A69 2.09219 0.00003 -0.00010 0.00014 0.00004 2.09223 A70 2.08980 -0.00001 0.00005 -0.00004 0.00001 2.08981 A71 2.10120 -0.00002 0.00005 -0.00010 -0.00005 2.10115 A72 2.06910 0.00000 0.00003 -0.00006 -0.00003 2.06907 A73 2.07480 0.00001 -0.00009 0.00014 0.00006 2.07485 A74 2.13929 -0.00001 0.00005 -0.00008 -0.00002 2.13926 A75 2.06184 0.00000 -0.00003 0.00005 0.00001 2.06185 A76 2.10118 -0.00000 -0.00002 0.00001 -0.00000 2.10118 A77 2.12016 0.00000 0.00005 -0.00006 -0.00001 2.12015 A78 2.07996 0.00001 -0.00005 0.00001 -0.00003 2.07992 A79 2.12009 -0.00001 0.00006 -0.00009 -0.00003 2.12007 A80 2.08313 0.00000 -0.00002 0.00007 0.00006 2.08319 A81 2.07705 0.00004 -0.00030 0.00034 0.00004 2.07709 A82 2.05470 -0.00005 0.00023 -0.00033 -0.00010 2.05460 A83 2.15117 0.00001 0.00006 -0.00000 0.00006 2.15123 A84 3.14127 0.00000 -0.00005 0.00056 0.00051 3.14178 A85 3.14032 0.00010 0.00034 0.00252 0.00286 3.14318 D1 0.00035 -0.00000 0.00003 -0.00061 -0.00057 -0.00022 D2 3.13528 0.00002 -0.00012 0.00033 0.00024 3.13551 D3 0.00451 0.00001 -0.00006 0.00062 0.00057 0.00508 D4 -3.12117 -0.00001 -0.00016 0.00037 0.00021 -3.12095 D5 1.23338 -0.00000 0.00057 0.00035 0.00092 1.23430 D6 -0.86388 0.00006 0.00157 -0.00075 0.00082 -0.86306 D7 -2.95919 -0.00004 0.00175 -0.00068 0.00107 -2.95812 D8 0.01063 -0.00004 0.00027 -0.00100 -0.00072 0.00990 D9 3.04415 -0.00006 -0.00027 -0.00067 -0.00096 3.04320 D10 -0.01281 0.00003 -0.00034 0.00072 0.00039 -0.01242 D11 -3.13723 0.00002 -0.00024 0.00077 0.00053 -3.13670 D12 -3.03713 0.00003 0.00018 0.00037 0.00054 -3.03659 D13 0.12163 0.00002 0.00028 0.00041 0.00068 0.12231 D14 -1.34489 -0.00003 0.00551 -0.00130 0.00422 -1.34068 D15 2.80165 0.00001 0.00533 -0.00083 0.00449 2.80614 D16 0.76358 -0.00002 0.00509 -0.00038 0.00471 0.76829 D17 1.66698 -0.00004 0.00490 -0.00089 0.00401 1.67099 D18 -0.46966 0.00000 0.00471 -0.00043 0.00429 -0.46537 D19 -2.50772 -0.00002 0.00448 0.00003 0.00450 -2.50322 D20 -0.00553 0.00003 -0.00013 0.00100 0.00087 -0.00467 D21 3.12674 0.00000 -0.00024 0.00037 0.00014 3.12688 D22 -0.00173 -0.00001 -0.00006 -0.00060 -0.00065 -0.00238 D23 -3.13381 0.00002 0.00005 0.00005 0.00009 -3.13372 D24 0.00860 -0.00001 0.00023 -0.00010 0.00013 0.00874 D25 3.13208 -0.00000 0.00013 -0.00015 -0.00003 3.13205 D26 -0.00514 -0.00000 -0.00000 0.00041 0.00041 -0.00474 D27 -3.14001 -0.00003 0.00010 -0.00053 -0.00041 -3.14042 D28 0.00881 0.00001 -0.00004 0.00008 0.00005 0.00886 D29 -3.14054 0.00002 0.00018 -0.00028 -0.00010 -3.14064 D30 1.22198 0.00004 0.00658 0.00028 0.00686 1.22884 D31 -2.94932 0.00004 0.00611 0.00093 0.00704 -2.94228 D32 -0.83039 0.00012 0.00542 0.00174 0.00716 -0.82323 D33 -2.95687 -0.00003 0.00647 -0.00030 0.00617 -2.95070 D34 -0.84500 -0.00003 0.00600 0.00036 0.00635 -0.83865 D35 1.27394 0.00005 0.00531 0.00116 0.00647 1.28041 D36 -0.87611 -0.00001 0.00633 -0.00039 0.00594 -0.87018 D37 1.23576 -0.00001 0.00586 0.00026 0.00611 1.24188 D38 -2.92849 0.00007 0.00517 0.00107 0.00624 -2.92225 D39 -0.99772 0.00003 0.00027 0.00081 0.00108 -0.99663 D40 1.14153 0.00007 -0.00004 0.00135 0.00131 1.14284 D41 -3.08321 0.00003 0.00007 0.00101 0.00108 -3.08213 D42 -3.10345 -0.00001 0.00105 -0.00021 0.00084 -3.10260 D43 -0.96420 0.00003 0.00074 0.00034 0.00107 -0.96313 D44 1.09425 -0.00001 0.00085 -0.00001 0.00084 1.09509 D45 1.06033 0.00000 0.00089 -0.00035 0.00055 1.06088 D46 -3.08360 0.00004 0.00058 0.00019 0.00077 -3.08283 D47 -1.02516 -0.00000 0.00069 -0.00015 0.00055 -1.02461 D48 0.01998 0.00004 0.00102 0.00072 0.00174 0.02172 D49 -3.09741 0.00006 0.00073 0.00077 0.00151 -3.09590 D50 2.10352 0.00006 0.00149 0.00035 0.00183 2.10535 D51 -1.01387 0.00008 0.00120 0.00040 0.00160 -1.01227 D52 -2.07522 0.00001 0.00074 0.00120 0.00194 -2.07329 D53 1.09058 0.00003 0.00046 0.00125 0.00171 1.09228 D54 1.02175 -0.00002 -0.00072 0.00092 0.00021 1.02196 D55 3.11820 -0.00002 -0.00077 0.00089 0.00013 3.11833 D56 -1.07085 -0.00002 -0.00053 0.00057 0.00004 -1.07081 D57 -1.11912 0.00001 -0.00048 0.00068 0.00020 -1.11892 D58 0.97733 0.00001 -0.00053 0.00065 0.00012 0.97745 D59 3.07147 0.00001 -0.00029 0.00033 0.00003 3.07150 D60 3.09247 0.00001 -0.00091 0.00112 0.00022 3.09268 D61 -1.09427 0.00001 -0.00096 0.00109 0.00014 -1.09413 D62 0.99987 0.00000 -0.00072 0.00077 0.00005 0.99992 D63 2.28433 -0.00001 -0.00155 -0.00085 -0.00241 2.28192 D64 -0.86458 0.00002 -0.00169 0.00017 -0.00152 -0.86610 D65 -1.84926 -0.00002 -0.00156 -0.00071 -0.00227 -1.85153 D66 1.28502 0.00001 -0.00170 0.00032 -0.00138 1.28364 D67 0.23167 -0.00000 -0.00120 -0.00104 -0.00224 0.22943 D68 -2.91723 0.00002 -0.00134 -0.00001 -0.00135 -2.91858 D69 -0.00843 -0.00001 0.00007 -0.00054 -0.00047 -0.00890 D70 3.14152 -0.00002 -0.00018 -0.00014 -0.00032 3.14120 D71 3.11554 0.00001 0.00018 -0.00027 -0.00009 3.11546 D72 -0.01770 -0.00000 -0.00006 0.00013 0.00007 -0.01763 D73 3.00325 -0.00000 0.00020 0.00021 0.00040 3.00365 D74 -0.13900 0.00001 0.00014 0.00043 0.00057 -0.13844 D75 -0.14712 0.00001 0.00045 -0.00021 0.00024 -0.14688 D76 2.99381 0.00002 0.00039 0.00001 0.00040 2.99422 D77 3.13661 0.00001 -0.00006 0.00022 0.00015 3.13676 D78 -0.01645 0.00001 -0.00019 0.00040 0.00021 -0.01624 D79 -0.00433 0.00000 -0.00001 0.00000 -0.00001 -0.00434 D80 3.12579 -0.00000 -0.00013 0.00018 0.00005 3.12584 D81 -3.13798 -0.00001 0.00013 -0.00034 -0.00021 -3.13818 D82 -0.00276 -0.00001 0.00005 -0.00013 -0.00008 -0.00283 D83 0.00297 -0.00000 0.00007 -0.00012 -0.00005 0.00292 D84 3.13819 0.00000 -0.00000 0.00009 0.00008 3.13827 D85 0.00276 0.00000 -0.00006 0.00018 0.00011 0.00288 D86 3.13906 -0.00000 -0.00004 0.00005 0.00001 3.13907 D87 -3.12750 0.00000 0.00006 -0.00001 0.00005 -3.12744 D88 0.00879 -0.00000 0.00009 -0.00014 -0.00005 0.00874 D89 3.13995 -0.00001 0.00005 -0.00027 -0.00021 3.13974 D90 0.00022 -0.00001 0.00007 -0.00023 -0.00016 0.00006 D91 0.00363 -0.00000 0.00003 -0.00014 -0.00011 0.00352 D92 -3.13610 -0.00000 0.00005 -0.00010 -0.00005 -3.13616 D93 -3.14128 0.00001 0.00001 0.00015 0.00016 -3.14113 D94 0.00237 0.00000 -0.00002 0.00010 0.00008 0.00244 D95 -0.00155 0.00000 -0.00001 0.00011 0.00010 -0.00145 D96 -3.14109 0.00000 -0.00004 0.00007 0.00003 -3.14107 D97 -0.00007 -0.00000 -0.00006 0.00007 0.00000 -0.00007 D98 -3.13525 -0.00001 0.00001 -0.00014 -0.00013 -3.13538 D99 3.13945 0.00000 -0.00003 0.00011 0.00008 3.13953 D100 0.00427 -0.00000 0.00004 -0.00010 -0.00005 0.00422 D101 -3.12393 -0.00001 -0.00057 0.00015 -0.00041 -3.12435 D102 0.01504 0.00000 -0.00069 0.00042 -0.00027 0.01477 D103 -0.00530 -0.00003 -0.00030 0.00012 -0.00019 -0.00548 D104 3.13368 -0.00002 -0.00043 0.00038 -0.00004 3.13364 D105 0.00712 0.00005 0.00133 -0.00081 0.00052 0.00764 D106 3.12358 -0.00001 0.00067 -0.00031 0.00036 3.12394 D107 -3.11111 0.00008 0.00105 -0.00075 0.00030 -3.11081 D108 0.00535 0.00002 0.00039 -0.00025 0.00014 0.00549 D109 -3.14132 0.00001 0.00007 -0.00006 0.00002 -3.14130 D110 0.00100 0.00002 0.00001 0.00004 0.00005 0.00105 D111 0.00291 0.00000 0.00020 -0.00033 -0.00013 0.00278 D112 -3.13796 0.00000 0.00013 -0.00023 -0.00009 -3.13805 D113 -3.13730 0.00001 0.00015 0.00002 0.00018 -3.13712 D114 0.00007 -0.00000 -0.00004 0.00008 0.00004 0.00011 D115 0.00357 0.00001 0.00022 -0.00007 0.00014 0.00371 D116 3.14093 -0.00001 0.00003 -0.00002 0.00001 3.14094 D117 -0.00358 -0.00002 -0.00013 -0.00005 -0.00019 -0.00377 D118 3.13300 -0.00003 -0.00034 0.00012 -0.00022 3.13278 D119 -3.14089 -0.00000 0.00006 -0.00011 -0.00005 -3.14095 D120 -0.00431 -0.00001 -0.00015 0.00006 -0.00009 -0.00440 D121 3.11587 -0.00005 -0.00083 0.00073 -0.00011 3.11576 D122 -0.00089 0.00000 -0.00017 0.00022 0.00005 -0.00084 D123 -0.02082 -0.00004 -0.00064 0.00056 -0.00008 -0.02090 D124 -3.13758 0.00001 0.00003 0.00005 0.00008 -3.13750 Item Value Threshold Converged? Maximum Force 0.000194 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.049283 0.000006 NO RMS Displacement 0.007036 0.000004 NO Predicted change in Energy=-1.298598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890357 8.119421 6.736827 2 9 0 -1.791744 10.947295 2.994275 3 9 0 2.397169 9.328310 -0.054575 4 8 0 1.185719 8.322710 4.473095 5 7 0 1.088077 11.294523 4.947963 6 7 0 2.381642 11.064498 5.294592 7 7 0 2.196840 12.992117 4.097169 8 7 0 -0.463821 7.308233 6.531126 9 7 0 3.542083 3.953774 12.094579 10 6 0 2.993854 12.113729 4.761142 11 6 0 1.004013 12.435361 4.232512 12 6 0 0.046197 10.328971 5.219405 13 6 0 0.058375 9.134475 4.228981 14 6 0 -1.256832 8.308815 4.411707 15 6 0 -1.272790 7.085233 3.496385 16 6 0 -1.412850 7.886897 5.843033 17 6 0 -2.157886 7.388909 8.101331 18 6 0 -0.862750 7.021599 7.819641 19 6 0 2.791027 4.478276 11.367898 20 6 0 0.071626 6.371725 8.739795 21 6 0 -0.238623 6.212938 10.100180 22 6 0 0.646016 5.592775 10.964290 23 6 0 1.875973 5.115240 10.482550 24 6 0 2.199035 5.271057 9.125889 25 6 0 1.304474 5.892095 8.270412 26 6 0 0.175959 9.632604 2.798290 27 6 0 1.248361 9.242345 1.994780 28 6 0 1.350655 9.722929 0.698114 29 6 0 0.420456 10.592050 0.148606 30 6 0 -0.650142 10.993406 0.940677 31 6 0 -0.749947 10.511614 2.235482 32 1 0 4.061463 12.250692 4.866447 33 1 0 0.063816 12.814771 3.855253 34 1 0 1.020227 7.874472 5.322157 35 1 0 -2.097290 8.960478 4.153351 36 1 0 -2.715653 7.258252 9.017412 37 1 0 -1.178790 6.587718 10.492297 38 1 0 0.396814 5.477713 12.013662 39 1 0 3.148362 4.902349 8.752173 40 1 0 1.552276 6.007048 7.220846 41 1 0 1.997136 8.567295 2.389259 42 1 0 0.535464 10.946296 -0.869111 43 1 0 -1.404150 11.677515 0.568616 44 1 0 -0.908593 10.856930 5.177429 45 1 0 0.187000 9.953180 6.235567 46 1 0 -0.412487 6.444572 3.704080 47 1 0 -2.183751 6.501871 3.647436 48 1 0 -1.231013 7.387933 2.446934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817730 0.000000 3 F 8.691518 5.428037 0.000000 4 O 4.666927 4.235640 4.793604 0.000000 5 N 5.395298 3.497261 5.532187 3.011097 0.000000 6 N 6.208663 4.766797 5.623893 3.102014 1.358814 7 N 7.522668 4.615894 5.540811 4.792395 2.198870 8 N 2.566791 5.245519 7.459050 2.825887 4.561283 9 N 9.350637 12.656010 13.334107 9.095442 10.534841 10 C 7.381177 5.233005 5.595151 4.210007 2.082784 11 C 6.329696 3.400563 5.474830 4.123688 1.349240 12 C 3.975932 2.951535 5.860311 2.424989 1.446197 13 C 4.001830 2.869453 4.884299 1.410482 2.498605 14 C 2.847886 3.042503 5.859929 2.443362 3.834139 15 C 3.766502 3.928989 5.577571 2.920544 5.039731 16 C 1.742401 4.198216 7.167684 2.969718 4.320613 17 C 1.712318 6.235238 9.540891 5.021531 5.977778 18 C 2.547331 6.289538 8.829001 4.133822 5.505465 19 C 8.184308 11.531157 12.415750 8.055743 9.517186 20 C 3.979908 7.577532 9.565066 4.822061 6.296435 21 C 4.688126 8.678722 10.944039 6.176081 7.357172 22 C 6.063112 9.906296 11.765888 7.062537 8.300695 23 C 6.765608 10.175425 11.360132 6.846740 8.332824 24 C 6.302596 9.259735 10.038998 5.655784 7.414273 25 C 4.990940 7.935946 9.072318 4.510167 6.346001 26 C 5.215754 2.374590 3.628389 2.353807 2.866187 27 C 6.393509 3.626028 2.350958 2.644182 3.599780 28 C 7.551389 4.079963 1.348131 4.029677 4.538730 29 C 7.776891 3.621858 2.354934 4.943353 4.896224 30 C 6.846437 2.350031 3.612364 4.793848 4.378403 31 C 5.528657 1.360488 4.068035 3.680356 3.368803 32 H 8.300213 6.282031 5.960423 4.884023 3.124409 33 H 6.251154 2.769811 5.734692 4.671082 2.134076 34 H 4.165808 4.771631 5.737496 0.974275 3.441130 35 H 2.830315 2.320400 6.167827 3.359633 4.028118 36 H 2.444014 7.123260 10.617299 6.083140 6.878973 37 H 4.402174 8.694940 11.468864 6.695662 7.617896 38 H 6.754932 10.772904 12.824619 8.097933 9.178084 39 H 7.132833 9.700486 9.884950 5.819050 7.718593 40 H 4.943014 7.311116 8.042162 3.612034 5.773982 41 H 6.556640 4.515092 2.590655 2.249576 3.848523 42 H 8.807824 4.510172 2.597555 5.987086 5.853631 43 H 7.274316 2.562669 4.511890 5.762560 5.053371 44 H 3.721971 2.356753 6.374842 3.362217 2.056899 45 H 3.617190 3.925515 6.696357 2.600420 2.066172 46 H 4.259403 4.762425 5.507957 2.583225 5.226946 47 H 3.558103 4.510220 6.532876 3.917971 5.946910 48 H 4.657432 3.644593 4.815217 3.289336 5.186017 6 7 8 9 10 6 N 0.000000 7 N 2.276771 0.000000 8 N 4.871879 6.731255 0.000000 9 N 9.907010 12.143306 7.632279 0.000000 10 C 1.326748 1.359285 6.179091 10.984750 0.000000 11 C 2.214756 1.323303 5.807375 11.840238 2.083835 12 C 2.449685 3.602364 3.332505 10.006616 3.476212 13 C 3.202825 4.412687 2.984580 10.042087 4.216182 14 C 4.648846 5.827530 2.474261 10.050995 5.715576 15 C 5.694117 6.876812 3.148621 10.340115 6.714882 16 C 4.979568 6.491623 1.307279 8.893967 6.201261 17 C 6.480359 8.148183 2.311257 7.761175 7.747336 18 C 5.766019 7.672351 1.378976 6.862157 7.082203 19 C 8.968331 11.211692 6.480514 1.169296 10.099036 20 C 6.263203 8.360628 2.458042 5.398624 7.572299 21 C 7.314171 9.376827 3.740125 4.834789 8.589155 22 C 8.068310 10.213357 4.881340 3.514411 9.301303 23 C 7.909758 10.145010 5.088969 2.592984 9.108404 24 C 6.948103 9.214271 4.239539 3.514560 8.155055 25 C 6.063790 8.283875 2.856122 4.836138 7.340144 26 C 3.625863 4.130057 4.443656 11.401793 4.236662 27 C 3.936157 4.402322 5.220229 11.629105 4.352511 28 C 4.897995 4.791367 6.568646 12.960128 4.992417 29 C 5.527263 4.950456 7.232009 14.018471 5.496670 30 C 5.305973 4.697190 6.698383 13.839823 5.397202 31 C 4.412561 4.278123 5.366197 12.594784 4.791846 32 H 2.100515 2.149027 6.904872 11.016102 1.081498 33 H 3.241523 2.154012 6.144970 12.589762 3.145985 34 H 3.468498 5.392152 1.996154 8.221760 4.709697 35 H 5.078401 5.890400 3.324447 10.951380 6.019315 36 H 7.370842 9.012136 3.354827 7.716722 8.619163 37 H 7.728802 9.659652 4.089156 5.638405 8.988543 38 H 8.960893 11.062423 5.843774 3.495949 10.167614 39 H 7.107377 9.381834 4.875367 3.496639 8.243556 40 H 5.475043 7.678802 2.496687 5.650535 6.739425 41 H 3.850303 4.747198 4.979620 10.856550 4.381378 42 H 6.435339 5.622232 8.306478 15.033043 6.253505 43 H 6.086285 5.210182 7.451602 14.729875 6.091798 44 H 3.298858 3.920421 3.824078 10.738206 4.120915 45 H 2.633802 4.224611 2.739830 9.032025 3.836709 46 H 5.628553 7.059281 2.956474 9.604331 6.697753 47 H 6.661344 7.843158 3.453121 10.518184 7.716275 48 H 5.888766 6.773502 4.156388 11.298361 6.748201 11 12 13 14 15 11 C 0.000000 12 C 2.515601 0.000000 13 C 3.433671 1.551743 0.000000 14 C 4.708706 2.535999 1.563609 0.000000 15 C 5.860852 3.902609 2.551096 1.528144 0.000000 16 C 5.396622 2.912293 2.515177 1.500350 2.483755 17 C 7.101552 4.669844 4.791024 3.907870 4.699058 18 C 6.757301 4.304198 4.266797 3.664184 4.343124 19 C 10.836160 8.920128 8.950515 8.913293 9.234260 20 C 7.612662 5.296563 5.289650 4.924374 5.459844 21 C 8.642467 6.390995 6.564645 6.147209 6.740958 22 C 9.605519 7.469607 7.632388 7.343980 7.853588 23 C 9.664754 7.630973 7.652779 7.541122 7.912147 24 C 8.757881 6.743725 6.594553 6.587451 6.858289 25 C 7.694755 5.529717 5.329067 5.224024 5.554926 26 C 3.255474 2.522610 1.519485 2.531486 3.012525 27 C 3.906725 3.608900 2.533645 3.604027 3.641998 28 C 4.468716 4.744573 3.805692 4.752839 4.655128 29 C 4.518476 5.091393 4.347998 5.118641 5.135413 30 C 3.956215 4.385644 3.843249 4.429803 4.710960 31 C 3.281053 3.093704 2.554200 3.137708 3.688269 32 H 3.127936 4.465418 5.112914 6.635469 7.550715 33 H 1.081779 2.835564 3.699227 4.728360 5.894312 34 H 4.689275 2.642698 1.925565 2.490496 3.035501 35 H 4.658235 2.757495 2.163998 1.094432 2.151267 36 H 7.970800 5.610882 5.843331 4.944124 5.709075 37 H 8.839937 6.580347 6.873549 6.319956 7.014211 38 H 10.455805 8.355810 8.607421 8.278852 8.826987 39 H 9.042779 7.179979 6.922296 7.060411 7.206586 40 H 7.110130 4.995303 4.578624 4.591349 4.797405 41 H 4.398388 3.862563 2.732227 3.839976 3.756947 42 H 5.335111 6.139259 5.431469 6.168928 6.102060 43 H 4.449462 5.054891 4.690875 5.112650 5.447765 44 H 2.653747 1.091846 2.191217 2.683373 4.145389 45 H 3.292562 1.092534 2.170993 2.848693 4.226018 46 H 6.178614 4.194658 2.780794 2.165424 1.092568 47 H 6.760951 4.700048 3.506555 2.169870 1.092236 48 H 5.801738 4.238816 2.808669 2.170029 1.093032 16 17 18 19 20 16 C 0.000000 17 C 2.429605 0.000000 18 C 2.226731 1.375371 0.000000 19 C 7.734043 6.605603 5.692864 0.000000 20 C 3.590354 2.532394 1.463583 4.229329 0.000000 21 C 4.722738 3.010295 2.498865 3.714154 1.404320 22 C 5.977390 4.391412 3.769181 2.450730 2.425915 23 C 6.326417 5.206898 4.269179 1.423689 2.805640 24 C 5.537642 4.951543 3.761012 2.450625 2.426193 25 C 4.153945 3.775842 2.485122 3.715258 1.403667 26 C 3.852566 6.213150 5.754149 10.336530 6.778325 27 C 4.871174 7.233789 6.581604 10.626924 7.424311 28 C 6.121941 8.518517 7.931740 11.976033 8.805403 29 C 6.565467 8.952865 8.558009 12.995013 9.578170 30 C 5.853650 8.157245 7.946106 12.767753 9.094345 31 C 4.510322 6.792773 6.586028 11.503943 7.753692 32 H 7.068559 8.531220 7.766122 10.212411 8.092211 33 H 5.515048 7.239138 7.080660 11.548795 8.085274 34 H 2.488238 4.249703 3.241978 7.156876 3.852056 35 H 2.115670 4.249712 4.327243 9.799769 5.695727 36 H 3.488435 1.080454 2.218989 6.601256 2.938013 37 H 4.833044 2.705043 2.726027 4.579942 2.163667 38 H 6.867001 5.048316 4.643263 2.673602 3.409283 39 H 6.178615 5.896002 4.631399 2.673863 3.409623 40 H 3.771495 4.055872 2.687047 4.590174 2.152330 41 H 4.900969 7.161045 6.329074 9.897793 6.989809 42 H 7.629464 10.018880 9.636009 14.023810 10.652367 43 H 6.495255 8.700693 8.634121 13.640127 9.853806 44 H 3.085190 4.705009 4.657591 9.627894 5.811054 45 H 2.642561 3.943989 3.493628 7.943322 4.371646 46 H 2.766975 4.824315 4.180137 8.535979 5.059456 47 H 2.707994 4.541441 4.407092 9.404727 5.570977 48 H 3.437371 5.729860 5.397759 10.209139 6.506124 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413019 1.404602 0.000000 24 C 2.789007 2.427980 1.403273 0.000000 25 C 2.414982 2.789289 2.413227 1.384835 0.000000 26 C 8.073635 9.122758 9.074385 7.946976 6.723769 27 C 8.779860 9.702282 9.458812 8.217520 7.114133 28 C 10.160939 11.088239 10.827832 9.569029 8.486290 29 C 10.892421 11.917325 11.785769 10.586214 9.425221 30 C 10.340151 11.459479 11.488317 10.385605 9.141604 31 C 8.977391 10.116115 10.199531 9.145362 7.872800 32 H 9.073984 9.652815 9.339789 8.386108 7.721381 33 H 9.092568 10.150596 10.319290 9.447031 8.303994 34 H 5.212955 6.097527 5.913993 4.757703 3.564102 35 H 6.809435 8.078121 8.404251 7.536337 6.159316 36 H 2.898404 4.226697 5.274671 5.302346 4.311127 37 H 1.085417 2.131339 3.391144 3.874322 3.404007 38 H 2.146100 1.084677 2.159538 3.410270 3.873949 39 H 3.873813 3.410554 2.158355 1.084818 2.147467 40 H 3.397098 3.873797 3.396883 2.142235 1.084532 41 H 8.366596 9.176298 8.799586 7.502542 6.498033 42 H 11.972019 12.988525 12.831928 11.613605 10.472211 43 H 11.048565 12.218727 12.333237 11.280629 10.006268 44 H 6.800662 7.975958 8.298501 7.513300 6.254103 45 H 5.394979 6.448616 6.655460 5.858714 4.677794 46 H 6.402655 7.386246 7.276801 6.131330 4.909641 47 H 6.745733 7.897492 8.069875 7.123003 5.823354 48 H 7.806256 8.904560 8.910085 7.800951 6.525268 26 27 28 29 30 26 C 0.000000 27 C 1.395699 0.000000 28 C 2.408072 1.386639 0.000000 29 C 2.828629 2.432177 1.386578 0.000000 30 C 2.446416 2.789563 2.382465 1.390915 0.000000 31 C 1.395247 2.379541 2.719936 2.394026 1.385137 32 H 5.121406 5.020973 5.577909 6.185956 6.260324 33 H 3.354986 4.198420 4.602496 4.336694 3.510250 34 H 3.189627 3.604797 4.990767 5.874571 5.631629 35 H 2.730495 3.991523 4.940477 5.003903 4.067961 36 H 7.257854 8.304661 9.582287 9.980236 9.135172 37 H 8.384773 9.227454 10.590263 11.206436 10.531999 38 H 10.111131 10.736646 12.123254 12.920392 12.414909 39 H 8.164510 8.252753 9.557072 10.669374 10.608916 40 H 5.881998 6.153964 7.509624 8.504107 8.315944 41 H 2.149157 1.082576 2.147883 3.406769 3.872013 42 H 3.912143 3.407865 2.148803 1.083728 2.164074 43 H 3.413188 3.872959 3.380255 2.164216 1.083957 44 H 2.887132 4.169963 5.143386 5.208224 4.246821 45 H 3.452211 4.429001 5.663082 6.124847 5.460654 46 H 3.366047 3.675276 4.784571 5.526007 5.327736 47 H 4.011330 4.692639 5.618340 5.979404 5.463734 48 H 2.672371 3.128991 3.895585 4.275047 3.950399 31 32 33 34 35 31 C 0.000000 32 H 5.752916 0.000000 33 H 2.930939 4.161957 0.000000 34 H 4.428950 5.348654 5.241477 0.000000 35 H 2.810618 7.018850 4.428861 3.502060 0.000000 36 H 7.774506 9.385323 8.077639 5.290693 5.190284 37 H 9.151823 9.548808 9.185348 5.763832 6.830511 38 H 11.057487 10.506455 10.977383 7.135077 8.951798 39 H 9.440759 8.362463 9.803096 5.012733 8.070591 40 H 7.102478 7.128977 7.738722 2.715763 5.608173 41 H 3.369049 4.895439 4.891617 3.168004 4.475593 42 H 3.388175 6.857896 5.102280 6.928412 6.008326 43 H 2.136762 6.976590 3.774952 6.552625 4.551160 44 H 2.966389 5.171146 2.554774 3.554764 2.461354 45 H 4.146131 4.707921 3.724214 2.418597 3.246392 46 H 4.337221 7.421480 6.389770 2.591420 3.061077 47 H 4.486362 8.575409 6.704286 3.867066 2.511608 48 H 3.167572 7.583586 5.754174 3.683980 2.476932 36 37 38 39 40 36 H 0.000000 37 H 2.233126 0.000000 38 H 4.672823 2.455440 0.000000 39 H 6.325133 4.959107 4.305737 0.000000 40 H 4.796705 4.300964 4.958465 2.472411 0.000000 41 H 8.237499 8.925495 10.234045 7.432620 5.486073 42 H 11.041503 12.288916 13.996087 11.658715 9.532968 43 H 9.624557 11.155101 13.140399 11.558497 9.227503 44 H 5.564299 6.822537 8.796257 8.043303 5.809715 45 H 4.840113 5.595665 7.311648 6.372901 4.290305 46 H 5.847919 6.832833 8.404697 6.367209 4.052082 47 H 5.449007 6.918775 8.814871 7.553029 5.193458 48 H 6.737370 8.085230 9.890452 8.069269 5.695944 41 42 43 44 45 41 H 0.000000 42 H 4.291049 0.000000 43 H 4.955498 2.522666 0.000000 44 H 4.632449 6.217229 4.707451 0.000000 45 H 4.471170 7.182211 6.133468 1.771086 0.000000 46 H 3.470013 6.486771 6.180471 4.678225 4.367854 47 H 4.829990 6.895378 6.072414 4.788888 4.922441 48 H 3.437320 5.174799 4.685997 4.426455 4.790094 46 47 48 46 H 0.000000 47 H 1.773096 0.000000 48 H 1.772098 1.770317 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417335 0.0696299 0.0645868 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.4281885539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.002831 0.000411 -0.000005 Rot= 1.000000 0.000009 0.000000 0.000091 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= 40033227. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1850. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 3588 3341. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2082 292. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906252 A.U. after 9 cycles NFock= 9 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 -0.000003683 -0.000028278 -0.000012486 2 9 0.000031047 0.000030274 0.000060803 3 9 -0.000015817 0.000001522 0.000003367 4 8 -0.000036001 0.000007606 0.000041129 5 7 -0.000036524 -0.000002090 0.000042193 6 7 -0.000021371 -0.000054923 -0.000005103 7 7 0.000002285 -0.000056651 -0.000042615 8 7 0.000008849 -0.000019620 -0.000011618 9 7 0.000019465 0.000043867 0.000030039 10 6 0.000017976 0.000031523 0.000027442 11 6 0.000022145 0.000006341 -0.000026243 12 6 0.000001116 -0.000033117 -0.000041337 13 6 0.000068543 0.000034713 -0.000018726 14 6 -0.000037383 -0.000040215 -0.000017887 15 6 0.000022783 0.000031334 0.000028344 16 6 0.000029435 0.000069432 0.000000781 17 6 0.000019431 0.000025927 0.000010187 18 6 -0.000010144 -0.000015587 -0.000005446 19 6 -0.000020109 -0.000094043 -0.000063264 20 6 0.000002269 -0.000001833 0.000003436 21 6 0.000007173 -0.000011198 -0.000006442 22 6 0.000010271 0.000010587 -0.000009226 23 6 0.000009449 0.000039556 0.000036021 24 6 -0.000001441 0.000011172 0.000004027 25 6 -0.000000859 -0.000003101 0.000004581 26 6 -0.000068667 0.000013035 0.000000926 27 6 0.000017521 0.000015470 -0.000011227 28 6 0.000010905 -0.000002949 -0.000014649 29 6 0.000000861 -0.000001422 0.000000288 30 6 -0.000001546 0.000000472 0.000009664 31 6 0.000033189 -0.000060276 -0.000029883 32 1 0.000002045 0.000001884 0.000007819 33 1 -0.000042559 -0.000003678 0.000020912 34 1 -0.000004093 0.000005547 -0.000001001 35 1 -0.000006697 0.000026729 -0.000002613 36 1 -0.000002269 0.000014538 0.000003199 37 1 0.000002829 -0.000003351 -0.000000280 38 1 0.000009033 -0.000000462 -0.000000153 39 1 0.000000907 0.000000738 0.000004134 40 1 -0.000004098 0.000002917 -0.000003819 41 1 -0.000004438 0.000027224 -0.000019567 42 1 -0.000001543 -0.000000138 -0.000002543 43 1 -0.000000755 0.000000795 0.000002453 44 1 -0.000021284 0.000010461 -0.000007466 45 1 -0.000003489 -0.000036157 0.000003502 46 1 0.000002469 0.000004128 0.000001215 47 1 -0.000006132 -0.000002792 0.000005254 48 1 -0.000001091 0.000004088 0.000001877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094043 RMS 0.000024412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120827 RMS 0.000026914 Search for a local minimum. Step number 30 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 DE= -8.96D-07 DEPred=-1.30D-06 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 2.3784D-01 7.1244D-02 Trust test= 6.90D-01 RLast= 2.37D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00186 0.00229 0.00373 0.00644 0.00771 Eigenvalues --- 0.00845 0.01164 0.01212 0.01470 0.01570 Eigenvalues --- 0.01737 0.01817 0.01905 0.02036 0.02049 Eigenvalues --- 0.02091 0.02123 0.02132 0.02153 0.02173 Eigenvalues --- 0.02176 0.02198 0.02205 0.02213 0.02221 Eigenvalues --- 0.02228 0.02240 0.02243 0.02256 0.02268 Eigenvalues --- 0.02411 0.02462 0.02617 0.02869 0.03433 Eigenvalues --- 0.04324 0.04586 0.04799 0.05015 0.05291 Eigenvalues --- 0.05574 0.05594 0.05646 0.05925 0.06739 Eigenvalues --- 0.07526 0.08228 0.08798 0.09700 0.12464 Eigenvalues --- 0.15139 0.15659 0.15814 0.15982 0.15993 Eigenvalues --- 0.15997 0.16001 0.16004 0.16008 0.16011 Eigenvalues --- 0.16039 0.16048 0.16146 0.16508 0.16908 Eigenvalues --- 0.18908 0.19292 0.20130 0.22049 0.22296 Eigenvalues --- 0.22661 0.22786 0.23113 0.23473 0.23693 Eigenvalues --- 0.23983 0.24678 0.24821 0.24966 0.24992 Eigenvalues --- 0.25045 0.25260 0.25312 0.25829 0.26800 Eigenvalues --- 0.28775 0.29487 0.29838 0.30155 0.30896 Eigenvalues --- 0.33111 0.33534 0.34397 0.34440 0.34498 Eigenvalues --- 0.34562 0.34682 0.34941 0.35250 0.35394 Eigenvalues --- 0.35418 0.35458 0.35477 0.35498 0.35528 Eigenvalues --- 0.35798 0.35940 0.36107 0.36565 0.38119 Eigenvalues --- 0.38869 0.39333 0.41446 0.41752 0.42279 Eigenvalues --- 0.43000 0.44088 0.44814 0.45191 0.46129 Eigenvalues --- 0.46681 0.46719 0.46958 0.47174 0.47526 Eigenvalues --- 0.47935 0.48432 0.48826 0.50192 0.51460 Eigenvalues --- 0.52164 0.53096 0.53852 0.55494 0.58586 Eigenvalues --- 0.62642 0.65340 1.22406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-2.26553012D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75366 0.68408 -0.43015 -0.33444 0.48655 RFO-DIIS coefs: -0.18887 0.02719 -0.13747 0.31962 -0.18017 Iteration 1 RMS(Cart)= 0.00504356 RMS(Int)= 0.00000383 Iteration 2 RMS(Cart)= 0.00000806 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 3.29266 -0.00001 0.00006 -0.00009 -0.00003 3.29264 R2 3.23581 0.00001 0.00003 0.00001 0.00004 3.23585 R3 2.57095 0.00002 0.00007 -0.00000 0.00006 2.57101 R4 2.54760 -0.00001 -0.00015 0.00003 -0.00012 2.54748 R5 2.66542 -0.00003 -0.00015 0.00005 -0.00010 2.66532 R6 1.84111 -0.00000 -0.00007 0.00007 -0.00000 1.84111 R7 2.56779 -0.00001 -0.00000 -0.00002 -0.00002 2.56776 R8 2.54969 -0.00002 -0.00001 -0.00002 -0.00003 2.54967 R9 2.73292 -0.00010 -0.00022 -0.00006 -0.00028 2.73264 R10 2.50719 0.00001 0.00002 0.00003 0.00005 2.50724 R11 2.56868 0.00001 0.00001 0.00001 0.00003 2.56871 R12 2.50068 -0.00000 -0.00007 0.00004 -0.00002 2.50066 R13 2.47040 0.00000 -0.00001 0.00004 0.00002 2.47042 R14 2.60589 -0.00000 0.00001 -0.00000 0.00000 2.60589 R15 2.20965 0.00001 -0.00002 0.00003 0.00001 2.20966 R16 2.04373 0.00000 0.00000 0.00000 0.00001 2.04374 R17 2.04427 0.00003 0.00006 0.00002 0.00008 2.04434 R18 2.93237 -0.00011 0.00003 -0.00033 -0.00030 2.93207 R19 2.06329 0.00002 -0.00005 0.00009 0.00004 2.06333 R20 2.06459 0.00001 0.00002 -0.00004 -0.00002 2.06457 R21 2.95479 -0.00006 -0.00014 0.00020 0.00006 2.95485 R22 2.87141 0.00001 0.00012 -0.00008 0.00005 2.87146 R23 2.88777 -0.00005 -0.00001 -0.00015 -0.00016 2.88762 R24 2.83525 -0.00003 0.00000 -0.00003 -0.00003 2.83522 R25 2.06818 0.00002 0.00005 0.00004 0.00009 2.06826 R26 2.06465 0.00000 -0.00001 -0.00000 -0.00001 2.06465 R27 2.06403 0.00001 -0.00001 0.00003 0.00002 2.06404 R28 2.06553 -0.00000 0.00001 -0.00002 -0.00001 2.06552 R29 2.59907 0.00001 -0.00001 0.00001 -0.00000 2.59907 R30 2.04176 0.00000 0.00001 -0.00001 0.00000 2.04176 R31 2.76577 0.00001 0.00003 0.00002 0.00005 2.76582 R32 2.69038 -0.00000 -0.00001 0.00001 -0.00000 2.69038 R33 2.65378 -0.00000 0.00001 -0.00002 -0.00001 2.65377 R34 2.65255 -0.00001 0.00001 -0.00004 -0.00003 2.65252 R35 2.61430 0.00001 -0.00001 0.00003 0.00001 2.61431 R36 2.05114 -0.00000 0.00000 -0.00001 -0.00001 2.05114 R37 2.65431 -0.00001 0.00001 -0.00004 -0.00003 2.65428 R38 2.04974 -0.00000 0.00001 -0.00001 -0.00001 2.04974 R39 2.65180 -0.00001 -0.00000 -0.00002 -0.00002 2.65178 R40 2.61696 0.00000 -0.00001 0.00002 0.00001 2.61697 R41 2.05001 -0.00000 0.00001 -0.00002 -0.00001 2.05000 R42 2.04947 0.00000 -0.00000 0.00001 0.00000 2.04947 R43 2.63749 0.00003 0.00001 0.00007 0.00009 2.63758 R44 2.63663 -0.00008 -0.00000 -0.00014 -0.00014 2.63649 R45 2.62037 0.00001 0.00003 -0.00001 0.00001 2.62038 R46 2.04577 -0.00003 -0.00001 -0.00005 -0.00006 2.04571 R47 2.62025 -0.00001 0.00001 -0.00001 0.00000 2.62026 R48 2.62845 0.00000 -0.00002 -0.00000 -0.00002 2.62843 R49 2.04795 0.00000 0.00001 0.00000 0.00001 2.04796 R50 2.61753 -0.00001 -0.00001 0.00001 -0.00001 2.61752 R51 2.04838 -0.00000 -0.00000 -0.00000 -0.00001 2.04838 A1 1.55990 -0.00000 -0.00000 0.00001 0.00000 1.55991 A2 1.85443 -0.00001 -0.00025 0.00023 -0.00002 1.85441 A3 1.91529 0.00004 0.00005 -0.00002 0.00004 1.91532 A4 2.12343 -0.00004 -0.00025 0.00014 -0.00011 2.12333 A5 2.23848 -0.00000 0.00012 -0.00012 -0.00001 2.23847 A6 1.77505 -0.00002 -0.00001 0.00002 0.00001 1.77506 A7 1.77899 0.00001 0.00009 -0.00004 0.00005 1.77904 A8 1.95392 0.00000 0.00001 0.00004 0.00005 1.95397 A9 2.02293 -0.00001 -0.00007 -0.00000 -0.00007 2.02286 A10 2.11357 0.00000 0.00001 0.00003 0.00004 2.11361 A11 2.14664 0.00001 0.00007 -0.00004 0.00003 2.14667 A12 1.93245 -0.00002 -0.00007 0.00005 -0.00003 1.93242 A13 2.13605 -0.00002 -0.00018 -0.00017 -0.00035 2.13570 A14 2.21454 0.00004 0.00026 0.00012 0.00038 2.21492 A15 1.96979 -0.00007 -0.00020 -0.00028 -0.00048 1.96931 A16 1.87542 0.00004 0.00025 0.00015 0.00040 1.87582 A17 1.88743 0.00003 -0.00004 -0.00005 -0.00009 1.88734 A18 1.93323 0.00001 0.00009 0.00015 0.00023 1.93346 A19 1.90484 -0.00000 -0.00005 -0.00015 -0.00020 1.90464 A20 1.89102 -0.00000 -0.00005 0.00020 0.00016 1.89118 A21 1.91647 0.00001 -0.00012 -0.00020 -0.00032 1.91616 A22 1.92640 -0.00001 -0.00000 0.00005 0.00005 1.92645 A23 1.86479 0.00002 -0.00002 0.00029 0.00028 1.86507 A24 1.90211 -0.00007 -0.00027 -0.00002 -0.00029 1.90182 A25 1.92754 0.00001 0.00046 -0.00021 0.00025 1.92779 A26 1.92648 0.00005 -0.00005 0.00009 0.00004 1.92652 A27 1.94077 0.00002 -0.00000 -0.00000 -0.00000 1.94077 A28 1.92564 -0.00012 -0.00032 -0.00013 -0.00045 1.92519 A29 1.87962 0.00003 0.00001 -0.00003 -0.00002 1.87959 A30 1.92321 0.00007 0.00016 0.00002 0.00019 1.92340 A31 1.90429 -0.00001 0.00009 0.00014 0.00023 1.90452 A32 1.88893 0.00001 0.00005 0.00001 0.00006 1.88899 A33 1.92562 -0.00001 -0.00008 0.00002 -0.00005 1.92557 A34 1.93213 0.00000 0.00001 0.00003 0.00004 1.93217 A35 1.93152 -0.00000 -0.00000 -0.00007 -0.00007 1.93145 A36 1.89363 0.00000 0.00006 0.00000 0.00006 1.89369 A37 1.89106 0.00000 -0.00001 -0.00000 -0.00001 1.89104 A38 1.88869 0.00000 0.00003 0.00002 0.00004 1.88874 A39 1.98740 0.00000 -0.00001 -0.00001 -0.00002 1.98738 A40 2.14125 0.00003 -0.00002 0.00009 0.00007 2.14132 A41 2.15451 -0.00003 0.00003 -0.00008 -0.00004 2.15447 A42 1.93215 0.00000 -0.00001 0.00002 0.00002 1.93216 A43 2.10181 -0.00001 0.00001 -0.00008 -0.00007 2.10174 A44 2.24910 0.00001 -0.00000 0.00005 0.00005 2.24915 A45 1.99137 -0.00001 0.00002 -0.00006 -0.00004 1.99133 A46 2.08870 -0.00002 -0.00001 -0.00005 -0.00006 2.08864 A47 2.20309 0.00003 -0.00001 0.00011 0.00011 2.20319 A48 2.11554 0.00002 -0.00001 0.00008 0.00007 2.11561 A49 2.09695 -0.00001 0.00001 -0.00004 -0.00002 2.09693 A50 2.07070 -0.00001 -0.00001 -0.00004 -0.00005 2.07065 A51 2.11121 0.00000 0.00001 0.00002 0.00003 2.11124 A52 2.09702 -0.00000 -0.00002 -0.00001 -0.00003 2.09700 A53 2.07490 -0.00000 0.00001 -0.00002 -0.00000 2.07489 A54 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-3.10260 0.00002 0.00072 0.00043 0.00115 -3.10145 D43 -0.96313 0.00004 0.00071 0.00037 0.00108 -0.96205 D44 1.09509 0.00001 0.00060 0.00029 0.00089 1.09598 D45 1.06088 0.00003 0.00036 0.00065 0.00101 1.06189 D46 -3.08283 0.00005 0.00034 0.00059 0.00093 -3.08190 D47 -1.02461 0.00002 0.00023 0.00050 0.00074 -1.02387 D48 0.02172 0.00001 0.00098 -0.00057 0.00041 0.02213 D49 -3.09590 0.00002 0.00069 -0.00012 0.00057 -3.09533 D50 2.10535 0.00004 0.00109 -0.00076 0.00034 2.10569 D51 -1.01227 0.00005 0.00080 -0.00030 0.00050 -1.01177 D52 -2.07329 -0.00001 0.00103 -0.00086 0.00017 -2.07312 D53 1.09228 -0.00000 0.00073 -0.00041 0.00032 1.09261 D54 1.02196 -0.00005 -0.00024 -0.00022 -0.00047 1.02149 D55 3.11833 -0.00005 -0.00022 -0.00019 -0.00040 3.11793 D56 -1.07081 -0.00004 -0.00018 -0.00019 -0.00037 -1.07117 D57 -1.11892 0.00004 0.00005 -0.00007 -0.00002 -1.11894 D58 0.97745 0.00005 0.00008 -0.00003 0.00004 0.97750 D59 3.07150 0.00005 0.00011 -0.00004 0.00008 3.07158 D60 3.09268 -0.00000 -0.00017 -0.00018 -0.00035 3.09233 D61 -1.09413 -0.00000 -0.00014 -0.00014 -0.00029 -1.09442 D62 0.99992 -0.00000 -0.00011 -0.00015 -0.00025 0.99967 D63 2.28192 -0.00000 0.00098 -0.00008 0.00090 2.28281 D64 -0.86610 0.00001 0.00141 -0.00036 0.00106 -0.86504 D65 -1.85153 -0.00001 0.00087 -0.00016 0.00071 -1.85082 D66 1.28364 0.00001 0.00131 -0.00043 0.00088 1.28452 D67 0.22943 0.00002 0.00111 0.00003 0.00114 0.23058 D68 -2.91858 0.00004 0.00155 -0.00025 0.00130 -2.91728 D69 -0.00890 0.00001 0.00028 0.00026 0.00055 -0.00836 D70 3.14120 -0.00001 -0.00023 0.00001 -0.00022 3.14097 D71 3.11546 0.00001 0.00021 0.00012 0.00033 3.11578 D72 -0.01763 -0.00001 -0.00031 -0.00013 -0.00044 -0.01807 D73 3.00365 -0.00001 -0.00044 0.00066 0.00021 3.00386 D74 -0.13844 0.00000 -0.00025 0.00079 0.00054 -0.13789 D75 -0.14688 0.00001 0.00010 0.00092 0.00102 -0.14586 D76 2.99422 0.00002 0.00029 0.00106 0.00135 2.99557 D77 3.13676 0.00001 0.00024 0.00019 0.00043 3.13719 D78 -0.01624 0.00001 0.00018 0.00022 0.00040 -0.01584 D79 -0.00434 0.00000 0.00004 0.00006 0.00010 -0.00424 D80 3.12584 -0.00000 -0.00002 0.00009 0.00007 3.12591 D81 -3.13818 -0.00001 -0.00023 -0.00018 -0.00041 -3.13860 D82 -0.00283 -0.00001 -0.00017 -0.00013 -0.00029 -0.00313 D83 0.00292 -0.00000 -0.00004 -0.00005 -0.00009 0.00284 D84 3.13827 0.00000 0.00002 0.00001 0.00003 3.13830 D85 0.00288 -0.00000 -0.00003 -0.00004 -0.00007 0.00281 D86 3.13907 -0.00000 -0.00003 -0.00001 -0.00004 3.13902 D87 -3.12744 0.00000 0.00003 -0.00007 -0.00004 -3.12748 D88 0.00874 0.00000 0.00002 -0.00004 -0.00001 0.00873 D89 3.13974 0.00000 0.00005 0.00001 0.00006 3.13979 D90 0.00006 0.00000 0.00001 0.00001 0.00002 0.00008 D91 0.00352 0.00000 0.00005 -0.00002 0.00003 0.00355 D92 -3.13616 0.00000 0.00002 -0.00002 -0.00001 -3.13616 D93 -3.14113 -0.00000 -0.00004 0.00000 -0.00004 -3.14117 D94 0.00244 -0.00000 -0.00006 -0.00000 -0.00006 0.00238 D95 -0.00145 -0.00000 -0.00001 0.00000 -0.00001 -0.00146 D96 -3.14107 -0.00000 -0.00003 -0.00000 -0.00003 -3.14109 D97 -0.00007 0.00000 0.00003 0.00001 0.00004 -0.00003 D98 -3.13538 -0.00000 -0.00004 -0.00004 -0.00008 -3.13546 D99 3.13953 0.00000 0.00004 0.00002 0.00006 3.13960 D100 0.00422 -0.00000 -0.00002 -0.00003 -0.00005 0.00417 D101 -3.12435 -0.00000 -0.00027 -0.00015 -0.00042 -3.12477 D102 0.01477 -0.00000 -0.00041 0.00004 -0.00037 0.01441 D103 -0.00548 -0.00002 0.00001 -0.00058 -0.00057 -0.00605 D104 3.13364 -0.00001 -0.00013 -0.00039 -0.00052 3.13312 D105 0.00764 0.00003 0.00082 0.00037 0.00119 0.00883 D106 3.12394 0.00000 0.00014 0.00012 0.00026 3.12420 D107 -3.11081 0.00004 0.00053 0.00081 0.00134 -3.10947 D108 0.00549 0.00001 -0.00015 0.00056 0.00041 0.00590 D109 -3.14130 0.00001 0.00002 0.00028 0.00030 -3.14100 D110 0.00105 0.00001 0.00006 0.00021 0.00027 0.00132 D111 0.00278 0.00000 0.00016 0.00009 0.00025 0.00303 D112 -3.13805 0.00001 0.00020 0.00002 0.00022 -3.13783 D113 -3.13712 0.00001 0.00003 0.00016 0.00018 -3.13694 D114 0.00011 -0.00000 -0.00005 -0.00008 -0.00012 -0.00001 D115 0.00371 0.00000 -0.00001 0.00023 0.00021 0.00392 D116 3.14094 -0.00000 -0.00009 -0.00001 -0.00010 3.14084 D117 -0.00377 -0.00001 -0.00012 -0.00026 -0.00038 -0.00414 D118 3.13278 -0.00001 -0.00017 -0.00034 -0.00050 3.13228 D119 -3.14095 -0.00000 -0.00004 -0.00002 -0.00006 -3.14101 D120 -0.00440 -0.00001 -0.00009 -0.00010 -0.00019 -0.00459 D121 3.11576 -0.00003 -0.00047 -0.00039 -0.00085 3.11491 D122 -0.00084 0.00000 0.00020 -0.00014 0.00006 -0.00078 D123 -0.02090 -0.00003 -0.00042 -0.00031 -0.00073 -0.02162 D124 -3.13750 0.00001 0.00025 -0.00006 0.00019 -3.13731 Item Value Threshold Converged? Maximum Force 0.000121 0.000002 NO RMS Force 0.000027 0.000001 NO Maximum Displacement 0.025785 0.000006 NO RMS Displacement 0.005047 0.000004 NO Predicted change in Energy=-1.041602D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892563 8.116132 6.734172 2 9 0 -1.791782 10.949183 2.996365 3 9 0 2.394446 9.331159 -0.056512 4 8 0 1.183971 8.320934 4.471183 5 7 0 1.089125 11.289293 4.951801 6 7 0 2.380852 11.057095 5.303751 7 7 0 2.204661 12.983203 4.102628 8 7 0 -0.465222 7.307301 6.528984 9 7 0 3.546575 3.965669 12.095953 10 6 0 2.997367 12.104127 4.770864 11 6 0 1.010119 12.429335 4.234534 12 6 0 0.044574 10.325879 5.219773 13 6 0 0.056770 9.132985 4.227670 14 6 0 -1.258598 8.307316 4.409474 15 6 0 -1.274204 7.084159 3.493716 16 6 0 -1.414658 7.885072 5.840682 17 6 0 -2.159161 7.387666 8.099297 18 6 0 -0.863796 7.021094 7.817706 19 6 0 2.794361 4.486662 11.367940 20 6 0 0.071519 6.373187 8.738330 21 6 0 -0.238493 6.214701 10.098798 22 6 0 0.647283 5.596846 10.963408 23 6 0 1.878164 5.121303 10.482108 24 6 0 2.200963 5.276796 9.125361 25 6 0 1.305278 5.895524 8.269378 26 6 0 0.174392 9.632894 2.797578 27 6 0 1.246525 9.243418 1.993249 28 6 0 1.348449 9.725308 0.697032 29 6 0 0.418271 10.595292 0.148851 30 6 0 -0.651709 10.996338 0.941895 31 6 0 -0.751171 10.513032 2.236157 32 1 0 4.064842 12.239073 4.880091 33 1 0 0.071875 12.810080 3.853660 34 1 0 1.018936 7.873015 5.320501 35 1 0 -2.098933 8.959260 4.151235 36 1 0 -2.716715 7.257408 9.015565 37 1 0 -1.179406 6.587938 10.490590 38 1 0 0.398278 5.482027 12.012851 39 1 0 3.151023 4.909640 8.752001 40 1 0 1.552937 6.010281 7.219754 41 1 0 1.995392 8.567908 2.386683 42 1 0 0.533029 10.950624 -0.868524 43 1 0 -1.405420 11.681435 0.571063 44 1 0 -0.909132 10.855755 5.176737 45 1 0 0.182766 9.948127 6.235553 46 1 0 -0.413762 6.443646 3.701272 47 1 0 -2.185074 6.500538 3.644385 48 1 0 -1.232303 7.387352 2.444416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.817582 0.000000 3 F 8.691499 5.427943 0.000000 4 O 4.667033 4.235314 4.794354 0.000000 5 N 5.394408 3.498432 5.533656 3.008512 0.000000 6 N 6.205182 4.769335 5.631293 3.100367 1.358803 7 N 7.522971 4.618724 5.538221 4.786897 2.198828 8 N 2.566767 5.244279 7.459388 2.825215 4.556289 9 N 9.350804 12.651878 13.334103 9.093258 10.522045 10 C 7.379022 5.236286 5.599681 4.206039 2.082806 11 C 6.331101 3.402141 5.470661 4.118881 1.349225 12 C 3.975319 2.950297 5.860935 2.424546 1.446051 13 C 4.001888 2.869116 4.884488 1.410429 2.497957 14 C 2.847914 3.043127 5.859865 2.443386 3.833812 15 C 3.766247 3.931114 5.577824 2.920219 5.039295 16 C 1.742388 4.197753 7.167799 2.969576 4.318305 17 C 1.712340 6.233721 9.540950 5.021029 5.973340 18 C 2.547361 6.287795 8.829261 4.133056 5.499530 19 C 8.184495 11.527365 12.415603 8.053587 9.505286 20 C 3.979986 7.575077 9.565294 4.820769 6.288197 21 C 4.688309 8.675977 10.944177 6.174923 7.348853 22 C 6.063312 9.903046 11.765896 7.060997 8.290875 23 C 6.765786 10.171973 11.360104 6.844762 8.321718 24 C 6.302668 9.256488 10.039028 5.653532 7.403034 25 C 4.990975 7.933216 9.072504 4.508172 6.336070 26 C 5.215703 2.374442 3.628431 2.354027 2.867241 27 C 6.393682 3.625905 2.350945 2.644814 3.600473 28 C 7.551337 4.079933 1.348070 4.030326 4.540524 29 C 7.776523 3.621866 2.354883 4.943840 4.898981 30 C 6.845983 2.350072 3.612298 4.794098 4.381286 31 C 5.528366 1.360521 4.067930 3.680409 3.371052 32 H 8.297093 6.285880 5.967934 4.880414 3.124439 33 H 6.254470 2.769677 5.725964 4.665890 2.133894 34 H 4.166221 4.771221 5.738509 0.974274 3.436834 35 H 2.830597 2.321176 6.167163 3.359656 4.029103 36 H 2.443990 7.121479 10.617297 6.082586 6.874205 37 H 4.402381 8.692460 11.469047 6.694930 7.610989 38 H 6.755190 10.769548 12.824587 8.096509 9.168426 39 H 7.132893 9.697152 9.884946 5.816496 7.706681 40 H 4.942962 7.308687 8.042414 3.609695 5.764261 41 H 6.557200 4.514961 2.590559 2.250453 3.847998 42 H 8.807384 4.510224 2.597480 5.987609 5.856630 43 H 7.273713 2.562726 4.511832 5.762712 5.056421 44 H 3.723593 2.354107 6.373767 3.362173 2.057081 45 H 3.614205 3.923429 6.697930 2.600610 2.065971 46 H 4.259125 4.764000 5.508603 2.582581 5.225207 47 H 3.557733 4.512765 6.533074 3.917640 5.946587 48 H 4.657208 3.647506 4.815219 3.289033 5.186632 6 7 8 9 10 6 N 0.000000 7 N 2.276758 0.000000 8 N 4.864391 6.725425 0.000000 9 N 9.888440 12.124763 7.632310 0.000000 10 C 1.326776 1.359300 6.171714 10.963259 0.000000 11 C 2.214763 1.323291 5.803134 11.826629 2.083882 12 C 2.449475 3.602132 3.329526 9.999907 3.476014 13 C 3.203360 4.410584 2.983562 10.039411 4.215431 14 C 4.648292 5.826854 2.474227 10.050947 5.714859 15 C 5.693847 6.875463 3.149143 10.342310 6.713979 16 C 4.975533 6.489317 1.307290 8.894041 6.197653 17 C 6.472365 8.144098 2.311227 7.761362 7.740365 18 C 5.756476 7.665766 1.378978 6.862244 7.073122 19 C 8.950752 11.194807 6.480461 1.169300 10.079107 20 C 6.250468 8.350589 2.458021 5.398684 7.559434 21 C 7.300838 9.366732 3.740154 4.834616 8.575722 22 C 8.053031 10.200686 4.881336 3.514156 9.285214 23 C 7.893143 10.129848 5.088932 2.592987 9.090146 24 C 6.931733 9.198726 4.239418 3.514846 8.136851 25 C 6.049266 8.270784 2.856003 4.836365 7.324583 26 C 3.630113 4.129130 4.443072 11.399511 4.239108 27 C 3.941516 4.399261 5.220298 11.627961 4.354796 28 C 4.905240 4.790100 6.568700 12.959189 4.997381 29 C 5.535159 4.952339 7.231704 14.016827 5.503756 30 C 5.312806 4.700714 6.697711 13.837229 5.404069 31 C 4.417659 4.280467 5.365337 12.591829 4.796651 32 H 2.100567 2.149058 6.896572 10.990290 1.081500 33 H 3.241465 2.154236 6.142183 12.579052 3.146131 34 H 3.463158 5.385460 1.995793 8.219675 4.703042 35 H 5.079142 5.891977 3.324406 10.951085 6.020499 36 H 7.362090 9.007863 3.354816 7.717067 8.611556 37 H 7.717001 9.651806 4.089237 5.638119 8.977140 38 H 8.945613 11.049990 5.843804 3.495428 10.151544 39 H 7.090473 9.364544 4.875224 3.497078 8.223971 40 H 5.461396 7.665694 2.496475 5.650871 6.724463 41 H 3.854079 4.741633 4.980202 10.856183 4.380995 42 H 6.443816 5.624774 8.306228 15.031590 6.261488 43 H 6.092947 5.215289 7.450762 14.726792 6.099306 44 H 3.298585 3.921153 3.823240 10.733227 4.121153 45 H 2.632423 4.224821 2.734950 9.024926 3.836096 46 H 5.626875 7.055708 2.957111 9.607045 6.694839 47 H 6.660585 7.842493 3.453935 10.521709 7.715365 48 H 5.890475 6.773177 4.156743 11.300342 6.749106 11 12 13 14 15 11 C 0.000000 12 C 2.515452 0.000000 13 C 3.431450 1.551585 0.000000 14 C 4.708367 2.535634 1.563641 0.000000 15 C 5.859851 3.902205 2.551052 1.528061 0.000000 16 C 5.395329 2.910743 2.514795 1.500334 2.483836 17 C 7.099236 4.667033 4.790196 3.907885 4.699643 18 C 6.752758 4.300697 4.265663 3.664189 4.343881 19 C 10.823819 8.913907 8.947971 8.913143 9.235996 20 C 7.605398 5.291951 5.287982 4.924333 5.460992 21 C 8.635410 6.386455 6.563056 6.147199 6.742089 22 C 9.596473 7.464339 7.630410 7.343914 7.854968 23 C 9.653653 7.625080 7.650429 7.541010 7.913776 24 C 8.746263 6.737720 6.592051 6.587275 6.859940 25 C 7.684905 5.524266 5.326850 5.223893 5.556396 26 C 3.253208 2.522719 1.519509 2.531566 3.013153 27 C 3.902475 3.609275 2.533841 3.604173 3.642509 28 C 4.465439 4.745099 3.805875 4.752854 4.655686 29 C 4.517389 5.091806 4.348079 5.118558 5.136209 30 C 3.956845 4.385723 3.843220 4.429815 4.712158 31 C 3.281444 3.093574 2.554099 3.137829 3.689470 32 H 3.127983 4.465227 5.112542 6.634697 7.549874 33 H 1.081820 2.835183 3.696098 4.727999 5.893018 34 H 4.683957 2.641226 1.925505 2.491134 3.036104 35 H 4.659889 2.757543 2.164042 1.094478 2.151398 36 H 7.968461 5.607875 5.842426 4.944137 5.709788 37 H 8.834827 6.576613 6.872376 6.320008 7.015089 38 H 10.447088 8.350684 8.605531 8.278818 8.828346 39 H 9.029773 7.173724 6.919582 7.060205 7.208380 40 H 7.100032 4.989938 4.576283 4.591162 4.798886 41 H 4.392713 3.862972 2.732545 3.840318 3.757298 42 H 5.334360 6.139727 5.431558 6.168814 6.102850 43 H 4.451427 5.054752 4.690776 5.112694 5.449227 44 H 2.654698 1.091867 2.191262 2.684281 4.146176 45 H 3.293173 1.092522 2.170697 2.846815 4.224068 46 H 6.175781 4.193764 2.780474 2.165309 1.092564 47 H 6.760781 4.699618 3.506545 2.169830 1.092245 48 H 5.801256 4.238863 2.808725 2.169902 1.093028 16 17 18 19 20 16 C 0.000000 17 C 2.429617 0.000000 18 C 2.226776 1.375368 0.000000 19 C 7.734055 6.605848 5.692945 0.000000 20 C 3.590387 2.532481 1.463607 4.229384 0.000000 21 C 4.722823 3.010451 2.498931 3.714168 1.404314 22 C 5.977449 4.391616 3.769255 2.450734 2.425939 23 C 6.326447 5.207127 4.269261 1.423687 2.805698 24 C 5.537593 4.951692 3.761022 2.450632 2.426190 25 C 4.153904 3.775944 2.485115 3.715286 1.403652 26 C 3.852330 6.212467 5.753349 10.334363 6.777080 27 C 4.871318 7.233694 6.581525 10.625787 7.423946 28 C 6.121957 8.518299 7.931632 11.975072 8.805097 29 C 6.565201 8.952185 8.557448 12.993426 9.577346 30 C 5.853220 8.156183 7.945081 12.765332 9.092908 31 C 4.509877 6.791669 6.584831 11.501191 7.751993 32 H 7.064346 8.522772 7.755537 10.188532 8.077206 33 H 5.514866 7.239166 7.078241 11.539308 8.080445 34 H 2.488597 4.249420 3.241370 7.154791 3.850797 35 H 2.115737 4.249792 4.327247 9.799454 5.695619 36 H 3.488437 1.080454 2.219013 6.601716 2.938189 37 H 4.833171 2.705137 2.726085 4.579948 2.163642 38 H 6.867098 5.048550 4.643361 2.673550 3.409314 39 H 6.178545 5.896159 4.631406 2.673809 3.409619 40 H 3.771379 4.055916 2.686985 4.590206 2.152295 41 H 4.901512 7.161511 6.329582 9.897369 6.990101 42 H 7.629190 10.018202 9.635502 14.022392 10.651646 43 H 6.494717 8.699362 8.632843 13.637283 9.852061 44 H 3.085667 4.704421 4.656329 9.623524 5.808618 45 H 2.638917 3.938797 3.487982 7.936587 4.365371 46 H 2.767052 4.824958 4.181029 8.538129 5.060871 47 H 2.708172 4.542456 4.408329 9.407645 5.572854 48 H 3.437383 5.730335 5.398350 10.210646 6.507060 21 22 23 24 25 21 C 0.000000 22 C 1.383436 0.000000 23 C 2.413023 1.404585 0.000000 24 C 2.788941 2.427915 1.403261 0.000000 25 C 2.414929 2.789259 2.413253 1.384840 0.000000 26 C 8.072320 9.121080 9.072447 7.945025 6.722160 27 C 8.779426 9.701563 9.457881 8.216572 7.113482 28 C 10.160509 11.087574 10.827057 9.568321 8.485843 29 C 10.891390 11.916021 11.784398 10.584995 9.424307 30 C 10.338456 11.457426 11.486164 10.383641 9.140028 31 C 8.975501 10.113826 10.197051 9.142997 7.870840 32 H 9.057961 9.633568 9.318090 8.364787 7.703445 33 H 9.088295 10.144475 10.310980 9.437914 8.296441 34 H 5.211838 6.096021 5.912053 4.755470 3.562069 35 H 6.809358 8.077948 8.403997 7.536019 6.159078 36 H 2.898657 4.227060 5.275092 5.302682 4.311374 37 H 1.085414 2.131341 3.391139 3.874254 3.403950 38 H 2.146133 1.084674 2.159480 3.410189 3.873915 39 H 3.873741 3.410467 2.158296 1.084811 2.147480 40 H 3.397043 3.873768 3.396911 2.142259 1.084534 41 H 8.366872 9.176319 8.799360 7.502230 6.498000 42 H 11.971064 12.987325 12.830714 11.612582 10.471468 43 H 11.046477 12.216246 12.330697 11.278361 10.004435 44 H 6.798223 7.972711 8.294572 7.509268 6.250755 45 H 5.388932 6.442207 6.648746 5.851960 4.671195 46 H 6.404021 7.387930 7.278822 6.133438 4.911531 47 H 6.747617 7.899810 8.072586 7.125725 5.825733 48 H 7.807197 8.905727 8.911479 7.802357 6.526488 26 27 28 29 30 26 C 0.000000 27 C 1.395745 0.000000 28 C 2.408161 1.386646 0.000000 29 C 2.828681 2.432154 1.386581 0.000000 30 C 2.446422 2.789510 2.382458 1.390904 0.000000 31 C 1.395171 2.379435 2.719892 2.393994 1.385132 32 H 5.124903 5.025009 5.585319 6.195493 6.268942 33 H 3.349676 4.190705 4.594536 4.330229 3.505939 34 H 3.189918 3.605607 4.991596 5.875164 5.631908 35 H 2.730234 3.991207 4.939918 5.003198 4.067432 36 H 7.257052 8.304482 9.581966 9.979390 9.133893 37 H 8.383732 9.227216 10.589944 11.205491 10.530433 38 H 10.109455 10.735921 12.122541 12.918993 12.412742 39 H 8.162391 8.251634 9.556278 10.668119 10.606904 40 H 5.880422 6.153326 7.509271 8.503380 8.314610 41 H 2.149202 1.082545 2.147796 3.406683 3.871928 42 H 3.912203 3.407840 2.148784 1.083735 2.164095 43 H 3.413165 3.872900 3.380251 2.164213 1.083954 44 H 2.886141 4.169062 5.142211 5.206676 4.244987 45 H 3.452408 4.430050 5.664246 6.125539 5.460578 46 H 3.366585 3.675951 4.785410 5.527037 5.328957 47 H 4.011960 4.693134 5.618880 5.980232 5.465059 48 H 2.673195 3.129396 3.896109 4.276084 3.952143 31 32 33 34 35 31 C 0.000000 32 H 5.758784 0.000000 33 H 2.927482 4.162139 0.000000 34 H 4.429012 5.341720 5.236713 0.000000 35 H 2.810372 7.020009 4.430550 3.502602 0.000000 36 H 7.773212 9.375961 8.077974 5.290327 5.190344 37 H 9.150159 9.534944 9.183115 5.763154 6.830529 38 H 11.055134 10.487021 10.971750 7.133693 8.951660 39 H 9.438291 8.339505 9.792439 5.010247 8.070224 40 H 7.100699 7.112071 7.730550 2.713319 5.607891 41 H 3.368942 4.896648 4.883437 3.169169 4.475522 42 H 3.388170 6.868798 5.096004 6.929056 6.007556 43 H 2.136761 6.985875 3.772490 6.552765 4.550696 44 H 2.964696 5.171265 2.555835 3.554554 2.462514 45 H 4.145664 4.707040 3.725116 2.417145 3.244748 46 H 4.338237 7.418523 6.386748 2.591837 3.061141 47 H 4.487682 8.574334 6.704322 3.867653 2.511898 48 H 3.169342 7.584949 5.752636 3.684536 2.476928 36 37 38 39 40 36 H 0.000000 37 H 2.233205 0.000000 38 H 4.673209 2.455485 0.000000 39 H 6.325491 4.959032 4.305621 0.000000 40 H 4.796894 4.300901 4.958433 2.472463 0.000000 41 H 8.237927 8.925970 10.234087 7.432072 5.485965 42 H 11.040647 12.287999 13.994767 11.657696 9.532442 43 H 9.622948 11.153108 13.137751 11.556217 9.225994 44 H 5.563458 6.820876 8.793107 8.038885 5.806404 45 H 4.834813 5.590323 7.305454 6.366271 4.284000 46 H 5.848719 6.833877 8.406335 6.369516 4.054063 47 H 5.450236 6.920226 8.817159 7.555967 5.195801 48 H 6.737979 8.085961 9.891612 8.070826 5.697169 41 42 43 44 45 41 H 0.000000 42 H 4.290945 0.000000 43 H 4.955406 2.522712 0.000000 44 H 4.631944 6.215625 4.705346 0.000000 45 H 4.472630 7.183008 6.132956 1.771193 0.000000 46 H 3.470541 6.487857 6.181912 4.678578 4.365755 47 H 4.830334 6.896208 6.074115 4.789995 4.920029 48 H 3.437304 5.175797 4.688131 4.427170 4.788810 46 47 48 46 H 0.000000 47 H 1.773138 0.000000 48 H 1.772082 1.770349 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2416730 0.0697053 0.0646162 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7503432762 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.002560 -0.000599 0.000814 Rot= 1.000000 0.000021 0.000012 -0.000074 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= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1748. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 893 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1748. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2753 404. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906333 A.U. after 8 cycles NFock= 8 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 0.000022241 0.000028773 0.000017705 2 9 -0.000014763 -0.000009578 -0.000007364 3 9 0.000016734 -0.000005391 -0.000009508 4 8 0.000009264 0.000005998 -0.000048673 5 7 0.000007872 0.000064906 0.000082746 6 7 0.000014601 -0.000058616 -0.000066946 7 7 0.000003473 -0.000009502 -0.000027373 8 7 0.000008415 0.000010878 0.000005852 9 7 0.000001899 -0.000015450 -0.000009783 10 6 -0.000027799 0.000034765 0.000055217 11 6 0.000000916 -0.000023744 -0.000047228 12 6 -0.000013898 -0.000011095 -0.000012087 13 6 0.000016244 0.000018032 0.000009342 14 6 -0.000024162 -0.000019242 -0.000008539 15 6 0.000008815 0.000020139 0.000009092 16 6 -0.000012424 -0.000032076 -0.000003586 17 6 -0.000005714 -0.000022744 -0.000005191 18 6 -0.000001128 0.000009745 0.000005742 19 6 0.000003643 0.000027464 0.000012015 20 6 -0.000002461 0.000005578 0.000000687 21 6 0.000000558 -0.000002977 0.000001919 22 6 -0.000003232 0.000001697 -0.000000108 23 6 0.000002805 -0.000012636 -0.000009012 24 6 0.000000482 -0.000000931 -0.000009179 25 6 0.000012083 -0.000000554 -0.000000270 26 6 0.000017223 -0.000022696 0.000023381 27 6 -0.000010471 -0.000012002 0.000003048 28 6 -0.000026389 0.000004050 0.000018275 29 6 0.000006172 0.000007197 -0.000007603 30 6 -0.000006950 -0.000001175 0.000003152 31 6 -0.000000879 0.000016286 0.000006229 32 1 -0.000001937 -0.000001048 0.000000594 33 1 0.000002713 0.000012157 0.000006510 34 1 -0.000019626 0.000002537 -0.000009622 35 1 0.000004524 0.000003730 -0.000000207 36 1 -0.000002830 0.000002632 0.000002031 37 1 0.000001614 -0.000003190 0.000004066 38 1 -0.000000025 0.000000505 0.000000555 39 1 0.000002500 -0.000001312 -0.000005136 40 1 0.000003448 -0.000002959 0.000002230 41 1 0.000004274 -0.000007677 0.000004231 42 1 -0.000007094 -0.000000530 0.000001846 43 1 -0.000003033 -0.000000499 0.000001423 44 1 0.000010184 -0.000002300 0.000010735 45 1 0.000005344 0.000004759 0.000005369 46 1 -0.000000949 -0.000000135 0.000002085 47 1 0.000000042 -0.000000958 -0.000001499 48 1 -0.000002319 -0.000000812 -0.000007164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082746 RMS 0.000017483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045305 RMS 0.000009475 Search for a local minimum. Step number 31 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -8.15D-07 DEPred=-1.04D-06 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 2.3784D-01 4.0871D-02 Trust test= 7.82D-01 RLast= 1.36D-02 DXMaxT set to 1.41D-01 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00193 0.00257 0.00371 0.00577 0.00789 Eigenvalues --- 0.00842 0.01151 0.01194 0.01460 0.01517 Eigenvalues --- 0.01691 0.01811 0.01907 0.02035 0.02046 Eigenvalues --- 0.02078 0.02123 0.02132 0.02154 0.02174 Eigenvalues --- 0.02176 0.02205 0.02209 0.02217 0.02226 Eigenvalues --- 0.02233 0.02243 0.02255 0.02264 0.02330 Eigenvalues --- 0.02444 0.02520 0.02705 0.03393 0.03670 Eigenvalues --- 0.04394 0.04715 0.04934 0.05045 0.05291 Eigenvalues --- 0.05566 0.05630 0.05792 0.05988 0.06760 Eigenvalues --- 0.07683 0.08193 0.08886 0.09717 0.12417 Eigenvalues --- 0.15287 0.15598 0.15796 0.15982 0.15997 Eigenvalues --- 0.15997 0.16001 0.16004 0.16006 0.16016 Eigenvalues --- 0.16032 0.16046 0.16144 0.16483 0.16920 Eigenvalues --- 0.18308 0.19342 0.20316 0.22051 0.22277 Eigenvalues --- 0.22693 0.22878 0.23206 0.23557 0.23770 Eigenvalues --- 0.24082 0.24676 0.24821 0.24968 0.24999 Eigenvalues --- 0.25055 0.25233 0.25352 0.25850 0.26662 Eigenvalues --- 0.29060 0.29541 0.29595 0.30083 0.31030 Eigenvalues --- 0.33211 0.33553 0.34366 0.34425 0.34489 Eigenvalues --- 0.34555 0.34675 0.34958 0.35242 0.35386 Eigenvalues --- 0.35395 0.35446 0.35479 0.35503 0.35530 Eigenvalues --- 0.35784 0.35939 0.36129 0.36570 0.37677 Eigenvalues --- 0.38663 0.39469 0.41447 0.41723 0.42279 Eigenvalues --- 0.43028 0.44169 0.44815 0.45192 0.46193 Eigenvalues --- 0.46552 0.46716 0.46921 0.47160 0.47541 Eigenvalues --- 0.47922 0.48408 0.48928 0.50089 0.51427 Eigenvalues --- 0.52148 0.53139 0.53837 0.55546 0.58556 Eigenvalues --- 0.62597 0.65358 1.22240 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-3.55631435D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88290 0.12459 0.11116 -0.28589 0.22258 RFO-DIIS coefs: 0.00522 -0.12850 0.03663 -0.07165 0.10296 Iteration 1 RMS(Cart)= 0.00041665 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29264 -0.00000 -0.00007 0.00005 -0.00002 3.29262 R2 3.23585 -0.00001 0.00004 -0.00005 -0.00002 3.23584 R3 2.57101 0.00000 0.00003 -0.00002 0.00000 2.57101 R4 2.54748 0.00002 -0.00005 0.00008 0.00003 2.54751 R5 2.66532 -0.00002 -0.00003 -0.00002 -0.00005 2.66527 R6 1.84111 -0.00001 0.00001 -0.00002 -0.00001 1.84111 R7 2.56776 -0.00001 -0.00000 -0.00001 -0.00001 2.56775 R8 2.54967 0.00001 -0.00003 0.00004 0.00000 2.54967 R9 2.73264 0.00001 -0.00009 0.00009 0.00000 2.73264 R10 2.50724 -0.00000 0.00002 -0.00002 0.00000 2.50724 R11 2.56871 0.00000 -0.00001 0.00001 0.00001 2.56871 R12 2.50066 -0.00001 -0.00003 0.00002 -0.00001 2.50064 R13 2.47042 0.00001 -0.00001 0.00001 -0.00000 2.47042 R14 2.60589 0.00001 -0.00002 0.00003 0.00001 2.60590 R15 2.20966 0.00000 -0.00004 0.00004 -0.00001 2.20965 R16 2.04374 -0.00000 0.00002 -0.00002 -0.00000 2.04374 R17 2.04434 -0.00000 0.00003 -0.00003 0.00000 2.04435 R18 2.93207 0.00002 -0.00004 0.00008 0.00004 2.93211 R19 2.06333 -0.00001 0.00003 -0.00004 -0.00001 2.06332 R20 2.06457 0.00000 0.00004 -0.00003 0.00001 2.06458 R21 2.95485 0.00001 -0.00017 0.00018 0.00001 2.95486 R22 2.87146 -0.00005 0.00004 -0.00015 -0.00011 2.87135 R23 2.88762 -0.00001 0.00003 -0.00006 -0.00003 2.88759 R24 2.83522 0.00001 -0.00004 0.00007 0.00002 2.83524 R25 2.06826 -0.00000 0.00004 -0.00005 -0.00001 2.06825 R26 2.06465 0.00000 -0.00001 0.00001 0.00000 2.06465 R27 2.06404 -0.00000 0.00002 -0.00002 -0.00001 2.06404 R28 2.06552 0.00001 -0.00000 0.00002 0.00002 2.06554 R29 2.59907 -0.00000 0.00000 -0.00000 0.00000 2.59907 R30 2.04176 0.00000 -0.00000 0.00001 0.00001 2.04177 R31 2.76582 -0.00000 0.00001 -0.00002 -0.00000 2.76581 R32 2.69038 -0.00000 0.00004 -0.00005 -0.00001 2.69037 R33 2.65377 0.00000 -0.00003 0.00004 0.00001 2.65378 R34 2.65252 0.00001 -0.00005 0.00007 0.00003 2.65254 R35 2.61431 -0.00001 0.00001 -0.00003 -0.00001 2.61430 R36 2.05114 0.00000 0.00001 -0.00001 -0.00000 2.05113 R37 2.65428 0.00001 -0.00004 0.00006 0.00002 2.65430 R38 2.04974 0.00000 0.00001 -0.00000 0.00000 2.04974 R39 2.65178 0.00000 -0.00003 0.00004 0.00001 2.65179 R40 2.61697 -0.00001 0.00002 -0.00003 -0.00002 2.61695 R41 2.05000 0.00000 -0.00000 0.00001 0.00001 2.05000 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00000 2.04947 R43 2.63758 -0.00001 -0.00001 -0.00001 -0.00002 2.63756 R44 2.63649 0.00001 -0.00001 0.00001 0.00000 2.63649 R45 2.62038 -0.00001 -0.00000 -0.00000 -0.00001 2.62037 R46 2.04571 0.00001 -0.00002 0.00003 0.00002 2.04573 R47 2.62026 0.00001 -0.00002 0.00003 0.00001 2.62027 R48 2.62843 0.00001 0.00001 0.00000 0.00001 2.62844 R49 2.04796 -0.00000 -0.00000 -0.00000 -0.00001 2.04796 R50 2.61752 -0.00000 -0.00000 0.00000 -0.00000 2.61752 R51 2.04838 -0.00000 0.00001 -0.00001 -0.00000 2.04838 A1 1.55991 0.00001 -0.00001 0.00003 0.00002 1.55992 A2 1.85441 -0.00003 -0.00005 -0.00014 -0.00019 1.85422 A3 1.91532 0.00001 -0.00005 0.00008 0.00003 1.91536 A4 2.12333 -0.00001 0.00015 -0.00019 -0.00004 2.12328 A5 2.23847 -0.00000 -0.00012 0.00008 -0.00004 2.23843 A6 1.77506 -0.00001 0.00009 -0.00013 -0.00005 1.77502 A7 1.77904 -0.00001 0.00008 -0.00010 -0.00002 1.77903 A8 1.95397 -0.00000 0.00003 -0.00004 -0.00001 1.95396 A9 2.02286 0.00001 -0.00012 0.00016 0.00004 2.02289 A10 2.11361 -0.00001 0.00006 -0.00009 -0.00003 2.11358 A11 2.14667 -0.00001 0.00006 -0.00006 0.00000 2.14667 A12 1.93242 -0.00001 -0.00000 -0.00001 -0.00001 1.93241 A13 2.13570 0.00001 -0.00008 0.00011 0.00003 2.13573 A14 2.21492 -0.00001 0.00008 -0.00009 -0.00002 2.21490 A15 1.96931 0.00000 0.00004 0.00001 0.00005 1.96936 A16 1.87582 -0.00001 -0.00004 -0.00001 -0.00005 1.87577 A17 1.88734 -0.00000 0.00008 -0.00010 -0.00002 1.88732 A18 1.93346 0.00000 0.00003 -0.00003 0.00000 1.93347 A19 1.90464 0.00000 -0.00012 0.00015 0.00003 1.90467 A20 1.89118 -0.00000 0.00001 -0.00003 -0.00002 1.89115 A21 1.91616 0.00001 -0.00010 0.00024 0.00014 1.91629 A22 1.92645 0.00001 0.00006 -0.00009 -0.00003 1.92642 A23 1.86507 -0.00003 0.00012 -0.00030 -0.00019 1.86488 A24 1.90182 -0.00001 -0.00018 0.00023 0.00005 1.90187 A25 1.92779 0.00002 0.00023 -0.00018 0.00005 1.92784 A26 1.92652 -0.00000 -0.00012 0.00009 -0.00002 1.92650 A27 1.94077 -0.00002 0.00005 -0.00015 -0.00010 1.94067 A28 1.92519 0.00001 -0.00014 0.00009 -0.00004 1.92515 A29 1.87959 -0.00000 -0.00007 0.00005 -0.00002 1.87958 A30 1.92340 0.00001 0.00008 0.00000 0.00008 1.92348 A31 1.90452 0.00001 0.00002 0.00001 0.00003 1.90456 A32 1.88899 -0.00001 0.00005 -0.00000 0.00004 1.88903 A33 1.92557 -0.00000 -0.00003 0.00002 -0.00002 1.92555 A34 1.93217 0.00000 0.00004 -0.00001 0.00003 1.93220 A35 1.93145 0.00000 -0.00001 0.00002 0.00001 1.93146 A36 1.89369 -0.00000 0.00001 -0.00001 -0.00001 1.89368 A37 1.89104 -0.00000 -0.00002 0.00002 -0.00000 1.89104 A38 1.88874 -0.00000 0.00001 -0.00002 -0.00001 1.88873 A39 1.98738 -0.00000 0.00001 -0.00002 -0.00000 1.98737 A40 2.14132 -0.00002 0.00011 -0.00008 0.00002 2.14135 A41 2.15447 0.00002 -0.00012 0.00010 -0.00002 2.15445 A42 1.93216 -0.00000 0.00001 -0.00003 -0.00002 1.93214 A43 2.10174 -0.00000 -0.00001 0.00000 -0.00001 2.10173 A44 2.24915 0.00001 0.00000 0.00003 0.00003 2.24919 A45 1.99133 0.00000 -0.00004 0.00006 0.00002 1.99134 A46 2.08864 0.00000 0.00001 -0.00002 -0.00001 2.08864 A47 2.20319 -0.00001 0.00003 -0.00004 -0.00001 2.20318 A48 2.11561 -0.00001 0.00002 -0.00003 -0.00002 2.11559 A49 2.09693 0.00001 0.00001 -0.00001 0.00001 2.09694 A50 2.07065 0.00000 -0.00003 0.00004 0.00001 2.07066 A51 2.11124 -0.00000 0.00002 -0.00003 -0.00001 2.11123 A52 2.09700 0.00000 -0.00002 0.00004 0.00003 2.09702 A53 2.07489 -0.00000 -0.00000 -0.00001 -0.00002 2.07488 A54 2.09225 -0.00000 0.00002 -0.00003 -0.00001 2.09224 A55 2.10014 -0.00000 0.00002 -0.00004 -0.00002 2.10012 A56 2.09079 0.00000 -0.00005 0.00007 0.00003 2.09081 A57 2.09632 -0.00000 0.00002 -0.00002 -0.00001 2.09631 A58 2.09780 -0.00000 0.00004 -0.00006 -0.00002 2.09778 A59 2.08906 0.00000 -0.00006 0.00008 0.00002 2.08909 A60 2.09249 -0.00000 0.00005 -0.00006 -0.00002 2.09247 A61 2.09061 0.00000 -0.00005 0.00007 0.00002 2.09064 A62 2.10008 -0.00000 0.00000 -0.00001 -0.00001 2.10008 A63 2.11067 -0.00000 -0.00000 0.00000 0.00000 2.11067 A64 2.08065 0.00000 -0.00002 0.00004 0.00002 2.08067 A65 2.09185 -0.00000 0.00002 -0.00004 -0.00002 2.09183 A66 2.10600 -0.00003 0.00000 -0.00004 -0.00004 2.10596 A67 2.13520 0.00002 -0.00000 0.00001 0.00001 2.13521 A68 2.04174 0.00001 -0.00000 0.00003 0.00003 2.04178 A69 2.09229 -0.00000 -0.00000 -0.00002 -0.00002 2.09227 A70 2.08986 0.00000 -0.00002 0.00002 0.00000 2.08986 A71 2.10104 0.00000 0.00002 0.00000 0.00002 2.10105 A72 2.06912 -0.00001 0.00001 -0.00003 -0.00002 2.06910 A73 2.07485 0.00000 -0.00002 0.00003 0.00001 2.07486 A74 2.13922 0.00000 0.00001 0.00000 0.00001 2.13923 A75 2.06185 -0.00000 -0.00001 0.00000 -0.00001 2.06185 A76 2.10113 0.00000 -0.00001 0.00002 0.00002 2.10115 A77 2.12019 -0.00000 0.00001 -0.00003 -0.00001 2.12018 A78 2.07990 0.00000 0.00000 -0.00000 0.00000 2.07990 A79 2.12008 0.00000 0.00001 -0.00001 0.00001 2.12009 A80 2.08320 -0.00000 -0.00002 0.00001 -0.00001 2.08319 A81 2.07693 0.00001 -0.00000 0.00001 0.00001 2.07694 A82 2.05462 -0.00000 0.00000 0.00001 0.00001 2.05464 A83 2.15135 -0.00001 -0.00000 -0.00002 -0.00002 2.15133 A84 3.14111 0.00002 0.00047 -0.00019 0.00028 3.14140 A85 3.14139 0.00003 0.00044 -0.00001 0.00042 3.14181 D1 0.00069 -0.00002 -0.00026 -0.00017 -0.00044 0.00025 D2 3.13657 -0.00001 -0.00004 0.00023 0.00019 3.13675 D3 0.00430 0.00002 0.00025 0.00014 0.00039 0.00469 D4 -3.12154 0.00000 0.00010 -0.00005 0.00005 -3.12149 D5 1.23227 0.00000 -0.00014 0.00053 0.00039 1.23266 D6 -0.86456 -0.00000 0.00011 0.00015 0.00026 -0.86430 D7 -2.95986 0.00002 0.00015 0.00027 0.00042 -2.95944 D8 0.00951 0.00003 0.00043 0.00022 0.00065 0.01016 D9 3.04214 0.00002 0.00022 0.00001 0.00023 3.04237 D10 -0.01198 -0.00002 -0.00042 0.00019 -0.00023 -0.01221 D11 -3.13622 -0.00001 -0.00028 0.00012 -0.00016 -3.13638 D12 -3.03542 -0.00000 -0.00021 0.00044 0.00024 -3.03519 D13 0.12353 0.00001 -0.00007 0.00037 0.00030 0.12383 D14 -1.34335 0.00001 0.00054 -0.00003 0.00051 -1.34284 D15 2.80320 0.00000 0.00050 0.00001 0.00051 2.80371 D16 0.76501 0.00001 0.00047 0.00010 0.00057 0.76558 D17 1.66753 -0.00001 0.00029 -0.00029 0.00001 1.66753 D18 -0.46911 -0.00001 0.00025 -0.00025 0.00000 -0.46911 D19 -2.50730 -0.00001 0.00023 -0.00016 0.00007 -2.50723 D20 -0.00443 -0.00004 -0.00033 -0.00058 -0.00091 -0.00534 D21 3.12676 -0.00001 -0.00017 0.00005 -0.00012 3.12664 D22 -0.00237 0.00003 0.00009 0.00070 0.00079 -0.00158 D23 -3.13334 -0.00000 -0.00007 0.00006 -0.00002 -3.13336 D24 0.00847 -0.00000 0.00020 -0.00050 -0.00031 0.00816 D25 3.13173 -0.00002 0.00005 -0.00042 -0.00037 3.13135 D26 -0.00549 0.00001 0.00020 0.00016 0.00035 -0.00514 D27 -3.14133 0.00000 -0.00003 -0.00024 -0.00027 3.14159 D28 0.00899 -0.00000 0.00000 -0.00005 -0.00004 0.00895 D29 -3.13979 -0.00000 0.00003 -0.00003 0.00001 -3.13978 D30 1.22605 -0.00001 0.00044 -0.00016 0.00028 1.22633 D31 -2.94540 0.00001 0.00033 0.00002 0.00036 -2.94504 D32 -0.82632 0.00001 0.00021 0.00018 0.00039 -0.82593 D33 -2.95314 -0.00001 0.00043 -0.00018 0.00025 -2.95289 D34 -0.84141 0.00001 0.00033 -0.00000 0.00033 -0.84108 D35 1.27767 0.00001 0.00021 0.00015 0.00036 1.27804 D36 -0.87241 -0.00001 0.00039 -0.00015 0.00024 -0.87217 D37 1.23933 0.00001 0.00029 0.00003 0.00032 1.23965 D38 -2.92478 0.00001 0.00017 0.00019 0.00036 -2.92442 D39 -0.99602 0.00001 -0.00005 0.00049 0.00043 -0.99559 D40 1.14338 0.00002 -0.00001 0.00045 0.00044 1.14381 D41 -3.08178 0.00002 -0.00007 0.00053 0.00046 -3.08132 D42 -3.10145 -0.00000 0.00015 0.00010 0.00025 -3.10120 D43 -0.96205 0.00001 0.00019 0.00007 0.00026 -0.96180 D44 1.09598 0.00000 0.00013 0.00014 0.00027 1.09625 D45 1.06189 -0.00002 0.00005 0.00011 0.00017 1.06205 D46 -3.08190 -0.00001 0.00010 0.00008 0.00018 -3.08173 D47 -1.02387 -0.00001 0.00004 0.00015 0.00019 -1.02368 D48 0.02213 -0.00001 0.00029 -0.00034 -0.00005 0.02208 D49 -3.09533 -0.00001 0.00022 -0.00039 -0.00017 -3.09549 D50 2.10569 -0.00000 0.00037 -0.00034 0.00003 2.10572 D51 -1.01177 -0.00000 0.00030 -0.00038 -0.00008 -1.01186 D52 -2.07312 -0.00000 0.00022 -0.00010 0.00011 -2.07301 D53 1.09261 -0.00000 0.00014 -0.00015 -0.00000 1.09260 D54 1.02149 0.00001 0.00006 0.00010 0.00016 1.02165 D55 3.11793 0.00001 0.00007 0.00008 0.00015 3.11808 D56 -1.07117 0.00001 0.00011 0.00006 0.00016 -1.07101 D57 -1.11894 -0.00000 0.00014 0.00008 0.00022 -1.11872 D58 0.97750 -0.00000 0.00015 0.00007 0.00022 0.97771 D59 3.07158 -0.00000 0.00019 0.00004 0.00023 3.07181 D60 3.09233 -0.00000 0.00002 0.00008 0.00010 3.09243 D61 -1.09442 -0.00000 0.00003 0.00007 0.00009 -1.09432 D62 0.99967 -0.00000 0.00007 0.00004 0.00011 0.99977 D63 2.28281 -0.00001 -0.00067 -0.00016 -0.00083 2.28198 D64 -0.86504 0.00001 -0.00043 0.00028 -0.00015 -0.86519 D65 -1.85082 -0.00002 -0.00065 -0.00028 -0.00093 -1.85174 D66 1.28452 -0.00000 -0.00040 0.00016 -0.00025 1.28427 D67 0.23058 -0.00001 -0.00054 -0.00027 -0.00081 0.22976 D68 -2.91728 0.00001 -0.00030 0.00017 -0.00013 -2.91741 D69 -0.00836 -0.00001 -0.00020 -0.00009 -0.00028 -0.00864 D70 3.14097 -0.00001 -0.00023 -0.00011 -0.00034 3.14064 D71 3.11578 0.00000 -0.00003 0.00012 0.00009 3.11588 D72 -0.01807 0.00000 -0.00006 0.00010 0.00004 -0.01803 D73 3.00386 0.00001 0.00011 0.00018 0.00029 3.00415 D74 -0.13789 0.00001 0.00015 0.00020 0.00034 -0.13755 D75 -0.14586 0.00000 0.00014 0.00020 0.00035 -0.14551 D76 2.99557 0.00000 0.00018 0.00022 0.00040 2.99597 D77 3.13719 0.00000 0.00008 0.00004 0.00011 3.13730 D78 -0.01584 0.00000 0.00006 0.00006 0.00012 -0.01573 D79 -0.00424 0.00000 0.00004 0.00002 0.00006 -0.00418 D80 3.12591 0.00000 0.00002 0.00004 0.00006 3.12598 D81 -3.13860 0.00000 -0.00007 -0.00003 -0.00011 -3.13870 D82 -0.00313 -0.00000 -0.00005 -0.00002 -0.00007 -0.00320 D83 0.00284 -0.00000 -0.00004 -0.00002 -0.00005 0.00278 D84 3.13830 -0.00000 -0.00001 -0.00001 -0.00002 3.13829 D85 0.00281 -0.00000 -0.00001 -0.00000 -0.00002 0.00279 D86 3.13902 -0.00000 0.00000 -0.00001 -0.00001 3.13901 D87 -3.12748 -0.00000 0.00000 -0.00003 -0.00002 -3.12751 D88 0.00873 -0.00000 0.00002 -0.00004 -0.00002 0.00871 D89 3.13979 -0.00000 0.00002 -0.00002 -0.00000 3.13979 D90 0.00008 -0.00000 -0.00001 -0.00002 -0.00003 0.00005 D91 0.00355 -0.00000 0.00000 -0.00001 -0.00001 0.00354 D92 -3.13616 -0.00000 -0.00003 -0.00000 -0.00003 -3.13620 D93 -3.14117 0.00000 -0.00002 0.00002 0.00001 -3.14116 D94 0.00238 0.00000 -0.00002 0.00002 -0.00001 0.00237 D95 -0.00146 0.00000 0.00001 0.00002 0.00003 -0.00143 D96 -3.14109 0.00000 0.00001 0.00001 0.00002 -3.14108 D97 -0.00003 -0.00000 0.00001 0.00000 0.00001 -0.00002 D98 -3.13546 -0.00000 -0.00002 -0.00001 -0.00003 -3.13549 D99 3.13960 0.00000 0.00002 0.00001 0.00003 3.13962 D100 0.00417 0.00000 -0.00001 -0.00000 -0.00001 0.00415 D101 -3.12477 0.00000 -0.00002 0.00004 0.00002 -3.12474 D102 0.01441 -0.00000 -0.00007 0.00003 -0.00004 0.01436 D103 -0.00605 0.00001 0.00005 0.00008 0.00013 -0.00592 D104 3.13312 0.00000 -0.00000 0.00007 0.00007 3.13319 D105 0.00883 -0.00001 0.00022 -0.00044 -0.00022 0.00861 D106 3.12420 -0.00000 0.00005 -0.00001 0.00003 3.12424 D107 -3.10947 -0.00001 0.00014 -0.00048 -0.00033 -3.10980 D108 0.00590 -0.00000 -0.00003 -0.00005 -0.00008 0.00583 D109 -3.14100 -0.00000 -0.00003 -0.00009 -0.00013 -3.14112 D110 0.00132 -0.00000 -0.00004 -0.00004 -0.00008 0.00125 D111 0.00303 -0.00000 0.00002 -0.00008 -0.00006 0.00297 D112 -3.13783 0.00000 0.00001 -0.00002 -0.00001 -3.13784 D113 -3.13694 -0.00000 -0.00000 0.00001 0.00000 -3.13693 D114 -0.00001 0.00000 0.00001 0.00010 0.00011 0.00010 D115 0.00392 -0.00000 0.00001 -0.00005 -0.00004 0.00388 D116 3.14084 0.00000 0.00002 0.00004 0.00007 3.14091 D117 -0.00414 0.00000 0.00002 0.00008 0.00010 -0.00404 D118 3.13228 0.00001 -0.00001 0.00016 0.00015 3.13242 D119 -3.14101 0.00000 0.00000 -0.00001 -0.00001 -3.14102 D120 -0.00459 0.00000 -0.00003 0.00006 0.00004 -0.00455 D121 3.11491 0.00001 -0.00018 0.00039 0.00021 3.11512 D122 -0.00078 -0.00000 -0.00001 -0.00003 -0.00004 -0.00082 D123 -0.02162 0.00001 -0.00015 0.00031 0.00017 -0.02146 D124 -3.13731 -0.00000 0.00002 -0.00011 -0.00009 -3.13740 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.001879 0.000006 NO RMS Displacement 0.000417 0.000004 NO Predicted change in Energy=-1.532991D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.892193 8.117065 6.734361 2 9 0 -1.791822 10.948976 2.996565 3 9 0 2.394470 9.331311 -0.056460 4 8 0 1.184013 8.320554 4.470701 5 7 0 1.089125 11.289172 4.951900 6 7 0 2.381085 11.056838 5.302877 7 7 0 2.204039 12.983347 4.102471 8 7 0 -0.465299 7.307008 6.528855 9 7 0 3.546448 3.965484 12.095810 10 6 0 2.997104 12.104396 4.770450 11 6 0 1.009621 12.429353 4.234905 12 6 0 0.044839 10.325503 5.219993 13 6 0 0.056873 9.132781 4.227646 14 6 0 -1.258523 8.307123 4.409335 15 6 0 -1.273930 7.084023 3.493525 16 6 0 -1.414659 7.884909 5.840557 17 6 0 -2.159013 7.388217 8.099392 18 6 0 -0.863806 7.021176 7.817687 19 6 0 2.794205 4.486828 11.368084 20 6 0 0.071439 6.373199 8.738330 21 6 0 -0.238623 6.214780 10.098798 22 6 0 0.647131 5.596978 10.963458 23 6 0 1.878027 5.121408 10.482200 24 6 0 2.200861 5.276783 9.125442 25 6 0 1.305198 5.895462 8.269414 26 6 0 0.174469 9.632862 2.797671 27 6 0 1.246516 9.243333 1.993269 28 6 0 1.348461 9.725406 0.697124 29 6 0 0.418347 10.595544 0.149065 30 6 0 -0.651628 10.996520 0.942159 31 6 0 -0.751081 10.513094 2.236376 32 1 0 4.064610 12.239448 4.879227 33 1 0 0.071138 12.810141 3.854654 34 1 0 1.018781 7.872237 5.319768 35 1 0 -2.098812 8.959080 4.151002 36 1 0 -2.716487 7.258395 9.015774 37 1 0 -1.179549 6.588013 10.490560 38 1 0 0.398082 5.482226 12.012900 39 1 0 3.150924 4.909594 8.752111 40 1 0 1.552895 6.010148 7.219794 41 1 0 1.995329 8.567695 2.386609 42 1 0 0.533079 10.950971 -0.868276 43 1 0 -1.405366 11.681622 0.571389 44 1 0 -0.908948 10.855257 5.177372 45 1 0 0.183409 9.947608 6.235676 46 1 0 -0.413557 6.443481 3.701290 47 1 0 -2.184846 6.500406 3.643910 48 1 0 -1.231736 7.387255 2.444240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816809 0.000000 3 F 8.691286 5.427968 0.000000 4 O 4.667013 4.235242 4.793957 0.000000 5 N 5.393545 3.498417 5.533608 3.008862 0.000000 6 N 6.204745 4.769052 5.630286 3.100444 1.358795 7 N 7.521909 4.618289 5.538080 4.787242 2.198815 8 N 2.566757 5.244108 7.459387 2.825509 4.556386 9 N 9.350768 12.651583 13.334048 9.093406 10.521896 10 C 7.378318 5.235979 5.599306 4.206496 2.082762 11 C 6.329870 3.401924 5.470968 4.119253 1.349228 12 C 3.974502 2.950538 5.860900 2.424661 1.446052 13 C 4.001536 2.869111 4.884397 1.410401 2.498021 14 C 2.847937 3.042978 5.859748 2.443343 3.833855 15 C 3.766824 3.931036 5.577621 2.919822 5.039263 16 C 1.742379 4.197506 7.167731 2.969746 4.318294 17 C 1.712332 6.233191 9.540846 5.021202 5.972818 18 C 2.547336 6.287451 8.829229 4.133311 5.499315 19 C 8.184444 11.527070 12.415677 8.053824 9.505083 20 C 3.979959 7.574783 9.565314 4.821065 6.288046 21 C 4.688236 8.675641 10.944187 6.175245 7.348669 22 C 6.063243 9.902715 11.765927 7.061303 8.290673 23 C 6.765741 10.171680 11.360165 6.845021 8.321532 24 C 6.302671 9.256264 10.039124 5.653772 7.402921 25 C 4.990992 7.932999 9.072583 4.508434 6.335984 26 C 5.215321 2.374451 3.628416 2.353796 2.867169 27 C 6.393383 3.625923 2.350942 2.644447 3.600518 28 C 7.551035 4.079942 1.348085 4.029955 4.540456 29 C 7.776159 3.621880 2.354907 4.943517 4.898805 30 C 6.845509 2.350082 3.612322 4.793848 4.381083 31 C 5.527855 1.360523 4.067948 3.680222 3.370865 32 H 8.296545 6.285501 5.967213 4.880826 3.124390 33 H 6.252920 2.769634 5.726861 4.666304 2.133915 34 H 4.166140 4.771067 5.738053 0.974271 3.437400 35 H 2.830580 2.320917 6.166918 3.359592 4.029108 36 H 2.443979 7.120834 10.617170 6.082744 6.873495 37 H 4.402292 8.692113 11.469042 6.695284 7.610817 38 H 6.755091 10.769184 12.824604 8.096824 9.168200 39 H 7.132913 9.696968 9.885077 5.816688 7.706597 40 H 4.943031 7.308544 8.042528 3.609926 5.764246 41 H 6.556972 4.514982 2.590562 2.250055 3.848163 42 H 8.807020 4.510229 2.597521 5.987277 5.856451 43 H 7.273166 2.562732 4.511863 5.762490 5.056222 44 H 3.722253 2.354605 6.374008 3.362230 2.057041 45 H 3.613710 3.923788 6.697730 2.600702 2.065962 46 H 4.259581 4.764004 5.508654 2.582174 5.225208 47 H 3.558765 4.512571 6.532756 3.917362 5.946596 48 H 4.657775 3.647550 4.814793 3.288378 5.186494 6 7 8 9 10 6 N 0.000000 7 N 2.276787 0.000000 8 N 4.864786 6.725587 0.000000 9 N 9.888847 12.125072 7.632227 0.000000 10 C 1.326777 1.359303 6.172127 10.963784 0.000000 11 C 2.214786 1.323284 5.803104 11.826512 2.083866 12 C 2.449442 3.602101 3.329365 9.999398 3.475978 13 C 3.203135 4.410538 2.983567 10.039228 4.215458 14 C 4.648235 5.826711 2.474227 10.050844 5.714897 15 C 5.693518 6.875253 3.149101 10.342178 6.713897 16 C 4.975732 6.489221 1.307290 8.893968 6.197811 17 C 6.472384 8.143529 2.311244 7.761363 7.740138 18 C 5.756748 7.665636 1.378984 6.862210 7.073288 19 C 8.951114 11.195011 6.480426 1.169297 10.079548 20 C 6.250861 8.350642 2.458021 5.398653 7.559775 21 C 7.301318 9.366752 3.740165 4.834682 8.576060 22 C 8.053498 10.200762 4.881333 3.514262 9.285592 23 C 7.893527 10.130020 5.088906 2.592977 9.090574 24 C 6.932064 9.198988 4.239397 3.514711 8.137337 25 C 6.049601 8.271000 2.855988 4.836251 7.325036 26 C 3.629451 4.128850 4.443043 11.399333 4.238821 27 C 3.940755 4.399236 5.220269 11.627843 4.354649 28 C 4.904283 4.789841 6.568672 12.959085 4.996959 29 C 5.534159 4.951738 7.231668 14.016684 5.503074 30 C 5.311953 4.699987 6.697640 13.837024 5.403374 31 C 4.416962 4.279859 5.365262 12.591601 4.796110 32 H 2.100548 2.149060 6.897123 10.991180 1.081498 33 H 3.241493 2.154223 6.141953 12.578648 3.146114 34 H 3.463789 5.386101 1.995963 8.219889 4.703900 35 H 5.079063 5.891655 3.324438 10.951024 6.020390 36 H 7.361998 9.007064 3.354844 7.717140 8.611134 37 H 7.717548 9.651769 4.089280 5.638221 8.977448 38 H 8.946116 11.050031 5.843800 3.495653 10.151903 39 H 7.090731 9.364893 4.875196 3.496871 8.224503 40 H 5.461643 7.665977 2.496468 5.650702 6.724945 41 H 3.853474 4.741911 4.980183 10.856099 4.381153 42 H 6.442784 5.624142 8.306189 15.031465 6.260754 43 H 6.092171 5.214482 7.450663 14.726559 6.098573 44 H 3.298591 3.921079 3.822748 10.732395 4.121065 45 H 2.632543 4.224834 2.734875 9.024246 3.836079 46 H 5.626559 7.055678 2.956937 9.606773 6.694899 47 H 6.660403 7.842264 3.454034 10.521795 7.715335 48 H 5.889832 6.772778 4.156674 11.300104 6.748760 11 12 13 14 15 11 C 0.000000 12 C 2.515430 0.000000 13 C 3.431497 1.551607 0.000000 14 C 4.708257 2.535700 1.563646 0.000000 15 C 5.859762 3.902184 2.550957 1.528044 0.000000 16 C 5.395112 2.910625 2.514772 1.500347 2.483905 17 C 7.098419 4.666428 4.789997 3.907913 4.699991 18 C 6.752365 4.300259 4.265550 3.664195 4.344022 19 C 10.823617 8.913370 8.947834 8.913105 9.236007 20 C 7.605131 5.291513 5.287889 4.924333 5.461068 21 C 8.635061 6.386011 6.562962 6.147201 6.742186 22 C 9.596154 7.463852 7.630300 7.343904 7.855042 23 C 9.653439 7.624566 7.650304 7.540982 7.913802 24 C 8.746180 6.737250 6.591950 6.587257 6.859940 25 C 7.684814 5.523834 5.326766 5.223886 5.556410 26 C 3.253227 2.522736 1.519453 2.531503 3.013080 27 C 3.902791 3.609276 2.533755 3.604038 3.642258 28 C 4.465651 4.745092 3.805784 4.752726 4.655502 29 C 4.517361 5.091831 4.348007 5.118463 5.136146 30 C 3.956632 4.385795 3.843166 4.429728 4.712151 31 C 3.281195 3.093647 2.554058 3.137764 3.689489 32 H 3.127966 4.465183 5.112522 6.634735 7.549740 33 H 1.081822 2.835184 3.696255 4.727879 5.893051 34 H 4.684476 2.641407 1.925349 2.490808 3.035287 35 H 4.659634 2.757734 2.164030 1.094472 2.151405 36 H 7.967396 5.607141 5.842176 4.944165 5.710220 37 H 8.834417 6.576232 6.872312 6.320037 7.015228 38 H 10.446710 8.350191 8.605414 8.278803 8.828427 39 H 9.029790 7.173263 6.919483 7.060179 7.208343 40 H 7.100064 4.989562 4.576229 4.591171 4.798878 41 H 4.393202 3.862948 2.732462 3.840165 3.756940 42 H 5.334338 6.139756 5.431483 6.168707 6.102776 43 H 4.451136 5.054866 4.690730 5.112596 5.449227 44 H 2.654605 1.091863 2.191281 2.684226 4.146174 45 H 3.293140 1.092528 2.170746 2.847082 4.224138 46 H 6.175827 4.193647 2.780412 2.165284 1.092566 47 H 6.760644 4.699670 3.506487 2.169833 1.092242 48 H 5.801114 4.238838 2.808543 2.169902 1.093036 16 17 18 19 20 16 C 0.000000 17 C 2.429629 0.000000 18 C 2.226772 1.375369 0.000000 19 C 7.734019 6.605814 5.692915 0.000000 20 C 3.590381 2.532473 1.463605 4.229357 0.000000 21 C 4.722817 3.010395 2.498919 3.714155 1.404318 22 C 5.977434 4.391567 3.769237 2.450731 2.425930 23 C 6.326418 5.207101 4.269238 1.423680 2.805677 24 C 5.537578 4.951711 3.761026 2.450618 2.426195 25 C 4.153898 3.775975 2.485129 3.715259 1.403666 26 C 3.852249 6.212230 5.753214 10.334247 6.776979 27 C 4.871222 7.233521 6.581435 10.625764 7.423902 28 C 6.121860 8.518121 7.931545 11.975069 8.805059 29 C 6.565100 8.951951 8.557323 12.993364 9.577265 30 C 5.853089 8.155859 7.944889 12.765178 9.092755 31 C 4.509748 6.791324 6.584621 11.501002 7.751818 32 H 7.064599 8.522757 7.755913 10.189324 8.077807 33 H 5.514465 7.237999 7.077560 11.538816 8.079883 34 H 2.488576 4.249583 3.241610 7.155086 3.851121 35 H 2.115776 4.249825 4.327273 9.799435 5.695642 36 H 3.488449 1.080457 2.219034 6.601718 2.938210 37 H 4.833191 2.705062 2.726091 4.579929 2.163660 38 H 6.867075 5.048474 4.643333 2.673576 3.409302 39 H 6.178527 5.896190 4.631413 2.673817 3.409628 40 H 3.771393 4.055988 2.687024 4.590170 2.152318 41 H 4.901426 7.161397 6.329532 9.897402 6.990101 42 H 7.629081 10.017966 9.635379 14.022352 10.651572 43 H 6.494556 8.698973 8.632606 13.637085 9.851864 44 H 3.085211 4.703321 4.655478 9.622637 5.807790 45 H 2.639066 3.938383 3.487609 7.935867 4.364884 46 H 2.767017 4.825188 4.181050 8.538031 5.060823 47 H 2.708375 4.543147 4.408714 9.407886 5.573160 48 H 3.437454 5.730670 5.398455 10.210566 6.507083 21 22 23 24 25 21 C 0.000000 22 C 1.383429 0.000000 23 C 2.413020 1.404594 0.000000 24 C 2.788968 2.427943 1.403266 0.000000 25 C 2.414952 2.789269 2.413237 1.384832 0.000000 26 C 8.072198 9.120956 9.072337 7.944959 6.722103 27 C 8.779372 9.701519 9.457855 8.216580 7.113486 28 C 10.160453 11.087533 10.827047 9.568353 8.485866 29 C 10.891276 11.915918 11.784333 10.584986 9.424295 30 C 10.338261 11.457236 11.486012 10.383555 9.139947 31 C 8.975289 10.113613 10.196868 9.142875 7.870728 32 H 9.058607 9.634285 9.318848 8.365561 7.704147 33 H 9.087578 10.143795 10.310471 9.437606 8.296131 34 H 5.212231 6.096406 5.912366 4.755718 3.562315 35 H 6.809388 8.077963 8.403990 7.536017 6.159087 36 H 2.898601 4.227021 5.275100 5.302747 4.311449 37 H 1.085414 2.131324 3.391132 3.874280 3.403981 38 H 2.146116 1.084676 2.159507 3.410224 3.873927 39 H 3.873771 3.410504 2.158318 1.084815 2.147472 40 H 3.397069 3.873776 3.396890 2.142237 1.084531 41 H 8.366875 9.176335 8.799388 7.502280 6.498038 42 H 11.970954 12.987231 12.830666 11.612593 10.471472 43 H 11.046229 12.216003 12.330501 11.278238 10.004319 44 H 6.797338 7.971805 8.293699 7.508498 6.250019 45 H 5.388491 6.441657 6.648075 5.851279 4.670588 46 H 6.403984 7.387876 7.278735 6.133335 4.911436 47 H 6.747958 7.900130 8.072842 7.125930 5.825946 48 H 7.807254 8.905745 8.911424 7.802261 6.526418 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408136 1.386643 0.000000 29 C 2.828666 2.432165 1.386586 0.000000 30 C 2.446411 2.789525 2.382463 1.390908 0.000000 31 C 1.395173 2.379452 2.719895 2.393998 1.385131 32 H 5.124486 5.024650 5.584608 6.194520 6.268035 33 H 3.350073 4.191466 4.595339 4.330864 3.506314 34 H 3.189613 3.605186 4.991168 5.874784 5.631596 35 H 2.730072 3.990969 4.939658 5.002959 4.067207 36 H 7.256757 8.304274 9.581748 9.979092 9.133481 37 H 8.383615 9.227160 10.589875 11.205360 10.530223 38 H 10.109313 10.735864 12.122482 12.918862 12.412519 39 H 8.162346 8.251668 9.556345 10.668149 10.606858 40 H 5.880415 6.153367 7.509338 8.503427 8.314598 41 H 2.149205 1.082555 2.147811 3.406707 3.871952 42 H 3.912184 3.407852 2.148798 1.083732 2.164089 43 H 3.413156 3.872915 3.380259 2.164220 1.083954 44 H 2.886350 4.169273 5.142478 5.207017 4.245373 45 H 3.452393 4.429923 5.664122 6.125508 5.460661 46 H 3.366667 3.675915 4.785473 5.527205 5.329131 47 H 4.011828 4.692815 5.618579 5.980026 5.464911 48 H 2.673028 3.128920 3.895739 4.275947 3.952160 31 32 33 34 35 31 C 0.000000 32 H 5.758110 0.000000 33 H 2.927677 4.162121 0.000000 34 H 4.428752 5.342628 5.237125 0.000000 35 H 2.810184 7.019892 4.430257 3.502374 0.000000 36 H 7.772782 9.375777 8.076503 5.290510 5.190362 37 H 9.149940 9.535564 9.182284 5.763590 6.830593 38 H 11.054892 10.487744 10.970971 7.134103 8.951672 39 H 9.438203 8.340312 9.792283 5.010416 8.070209 40 H 7.100655 7.112745 7.730439 2.713440 5.607910 41 H 3.368964 4.896614 4.884262 3.168711 4.475294 42 H 3.388166 6.867726 5.096662 6.928665 6.007298 43 H 2.136756 6.984931 3.772724 6.552481 4.550465 44 H 2.965039 5.171184 2.555724 3.554549 2.462661 45 H 4.145775 4.707038 3.725046 2.417415 3.245240 46 H 4.338392 7.418540 6.386924 2.590832 3.061137 47 H 4.487594 8.574281 6.704225 3.866994 2.511895 48 H 3.169402 7.584472 5.752777 3.683571 2.476992 36 37 38 39 40 36 H 0.000000 37 H 2.233066 0.000000 38 H 4.673123 2.455444 0.000000 39 H 6.325575 4.959062 4.305669 0.000000 40 H 4.797009 4.300941 4.958443 2.472430 0.000000 41 H 8.237797 8.925973 10.234099 7.432141 5.486025 42 H 11.040346 12.287866 13.994645 11.657753 9.532504 43 H 9.622454 11.152838 13.137469 11.556140 9.225954 44 H 5.562189 6.820012 8.792169 8.038173 5.805794 45 H 4.834275 5.590042 7.304932 6.365546 4.283407 46 H 5.849044 6.833873 8.406285 6.369391 4.053960 47 H 5.451065 6.920615 8.817494 7.556113 5.195961 48 H 6.738408 8.086085 9.891647 8.070672 5.697062 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955431 2.522708 0.000000 44 H 4.632075 6.215984 4.705782 0.000000 45 H 4.472418 7.182975 6.133119 1.771179 0.000000 46 H 3.470360 6.488029 6.182077 4.678460 4.365590 47 H 4.829943 6.895975 6.073959 4.790004 4.920272 48 H 3.436671 5.175656 4.688210 4.427329 4.788844 46 47 48 46 H 0.000000 47 H 1.773132 0.000000 48 H 1.772088 1.770347 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2416928 0.0697057 0.0646188 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.7915252291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000593 0.000036 0.000113 Rot= 1.000000 0.000003 -0.000007 0.000014 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 1277 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3082 762. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906344 A.U. after 7 cycles NFock= 7 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 0.000003133 -0.000001804 0.000000974 2 9 -0.000001142 0.000000746 0.000001527 3 9 0.000006124 -0.000004065 -0.000007932 4 8 0.000000407 -0.000008594 0.000020656 5 7 -0.000006764 0.000021893 0.000033569 6 7 -0.000003000 0.000017595 0.000020111 7 7 0.000001243 0.000029348 0.000048731 8 7 0.000000494 -0.000011558 -0.000003051 9 7 0.000006670 -0.000003535 0.000007147 10 6 0.000008951 -0.000027536 -0.000051371 11 6 -0.000000269 -0.000029050 -0.000050689 12 6 -0.000004780 -0.000021306 -0.000010827 13 6 0.000011677 0.000024330 -0.000016242 14 6 -0.000020408 -0.000018782 -0.000001059 15 6 0.000003926 0.000009892 0.000007363 16 6 -0.000004150 0.000011428 0.000003839 17 6 0.000004060 0.000004753 -0.000000414 18 6 0.000004156 -0.000000430 0.000002054 19 6 0.000004586 -0.000001530 -0.000013335 20 6 0.000001249 0.000000393 -0.000002644 21 6 0.000002610 -0.000002453 -0.000003390 22 6 0.000004390 -0.000000170 -0.000003831 23 6 -0.000003804 0.000000095 0.000005653 24 6 0.000001362 -0.000001026 -0.000001622 25 6 0.000000598 0.000004342 0.000001869 26 6 -0.000006062 -0.000002482 0.000001491 27 6 0.000000934 -0.000001504 -0.000003137 28 6 -0.000017061 0.000007935 0.000011194 29 6 0.000004035 0.000001017 -0.000003117 30 6 -0.000006706 0.000000420 0.000003028 31 6 -0.000004492 0.000002350 -0.000005693 32 1 0.000000569 0.000000200 -0.000002345 33 1 0.000003720 0.000006552 0.000003950 34 1 0.000007105 -0.000004252 0.000001691 35 1 0.000001043 0.000001309 0.000004483 36 1 -0.000000031 0.000003041 -0.000000039 37 1 0.000001907 -0.000002027 0.000002056 38 1 0.000003774 -0.000000686 -0.000000431 39 1 0.000000559 -0.000000876 -0.000001648 40 1 0.000000584 -0.000001447 0.000000743 41 1 -0.000001496 0.000000651 -0.000003081 42 1 -0.000004445 0.000000742 0.000000477 43 1 -0.000001855 0.000000915 0.000000409 44 1 0.000002086 -0.000002995 0.000003634 45 1 0.000002850 0.000000867 0.000000688 46 1 -0.000004353 -0.000000711 -0.000001537 47 1 -0.000002256 -0.000000918 0.000000664 48 1 -0.000001727 -0.000001077 -0.000000566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051371 RMS 0.000011017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030722 RMS 0.000004896 Search for a local minimum. Step number 32 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -1.05D-07 DEPred=-1.53D-07 R= 6.82D-01 Trust test= 6.82D-01 RLast= 3.20D-03 DXMaxT set to 1.41D-01 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00184 0.00267 0.00370 0.00615 0.00799 Eigenvalues --- 0.00849 0.01062 0.01190 0.01457 0.01551 Eigenvalues --- 0.01616 0.01817 0.01908 0.02034 0.02047 Eigenvalues --- 0.02096 0.02122 0.02132 0.02145 0.02174 Eigenvalues --- 0.02180 0.02204 0.02209 0.02218 0.02228 Eigenvalues --- 0.02235 0.02243 0.02256 0.02264 0.02381 Eigenvalues --- 0.02452 0.02557 0.03250 0.03463 0.03726 Eigenvalues --- 0.04523 0.04883 0.05020 0.05286 0.05563 Eigenvalues --- 0.05631 0.05766 0.05890 0.06423 0.06772 Eigenvalues --- 0.07839 0.08253 0.08755 0.09682 0.12411 Eigenvalues --- 0.15311 0.15464 0.15781 0.15972 0.15994 Eigenvalues --- 0.15998 0.15999 0.16004 0.16011 0.16015 Eigenvalues --- 0.16023 0.16044 0.16158 0.16478 0.17122 Eigenvalues --- 0.18565 0.18944 0.20210 0.22051 0.22273 Eigenvalues --- 0.22727 0.22933 0.23201 0.23520 0.23769 Eigenvalues --- 0.24097 0.24693 0.24827 0.24965 0.24995 Eigenvalues --- 0.25065 0.25252 0.25505 0.25877 0.26663 Eigenvalues --- 0.29080 0.29511 0.29691 0.30456 0.31053 Eigenvalues --- 0.33300 0.33440 0.34348 0.34457 0.34492 Eigenvalues --- 0.34550 0.34656 0.34984 0.35245 0.35339 Eigenvalues --- 0.35394 0.35440 0.35475 0.35505 0.35529 Eigenvalues --- 0.35782 0.35942 0.36193 0.36549 0.37132 Eigenvalues --- 0.38845 0.39898 0.41449 0.41716 0.42279 Eigenvalues --- 0.42979 0.44447 0.44790 0.45194 0.46321 Eigenvalues --- 0.46563 0.46720 0.46938 0.47155 0.47528 Eigenvalues --- 0.47885 0.48234 0.48927 0.50033 0.51433 Eigenvalues --- 0.52178 0.53163 0.53851 0.55522 0.58491 Eigenvalues --- 0.62674 0.65392 1.22180 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-9.61648490D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98049 0.09357 0.02243 -0.06465 -0.13045 RFO-DIIS coefs: 0.13493 -0.03623 -0.05478 0.01894 0.03575 Iteration 1 RMS(Cart)= 0.00064475 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29262 -0.00001 -0.00001 -0.00002 -0.00003 3.29259 R2 3.23584 -0.00000 0.00001 -0.00002 -0.00001 3.23583 R3 2.57101 0.00000 0.00002 0.00000 0.00003 2.57104 R4 2.54751 0.00001 -0.00004 0.00004 0.00000 2.54751 R5 2.66527 0.00002 -0.00004 0.00004 0.00000 2.66528 R6 1.84111 0.00000 -0.00001 0.00000 -0.00001 1.84110 R7 2.56775 0.00000 -0.00001 0.00001 0.00000 2.56775 R8 2.54967 0.00001 0.00000 0.00002 0.00002 2.54969 R9 2.73264 0.00001 -0.00004 0.00005 0.00001 2.73265 R10 2.50724 0.00000 0.00001 -0.00000 0.00001 2.50725 R11 2.56871 -0.00001 0.00001 -0.00002 -0.00001 2.56870 R12 2.50064 0.00001 -0.00002 0.00003 0.00001 2.50066 R13 2.47042 0.00001 0.00001 0.00001 0.00002 2.47044 R14 2.60590 0.00000 -0.00001 0.00001 0.00000 2.60591 R15 2.20965 0.00001 -0.00000 0.00001 0.00001 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04435 -0.00000 0.00000 -0.00001 -0.00000 2.04434 R18 2.93211 -0.00000 -0.00004 0.00005 0.00001 2.93212 R19 2.06332 -0.00000 -0.00001 -0.00000 -0.00001 2.06331 R20 2.06458 0.00000 -0.00000 0.00001 0.00001 2.06458 R21 2.95486 0.00002 0.00012 -0.00004 0.00008 2.95494 R22 2.87135 0.00001 0.00001 -0.00002 -0.00001 2.87134 R23 2.88759 -0.00001 -0.00003 -0.00002 -0.00004 2.88754 R24 2.83524 -0.00000 -0.00001 0.00000 -0.00000 2.83524 R25 2.06825 -0.00000 -0.00000 -0.00000 -0.00000 2.06825 R26 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06465 R27 2.06404 0.00000 -0.00000 0.00000 -0.00000 2.06404 R28 2.06554 0.00000 -0.00000 0.00001 0.00000 2.06554 R29 2.59907 0.00000 0.00000 0.00000 0.00000 2.59907 R30 2.04177 -0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.76581 0.00000 0.00001 -0.00001 0.00000 2.76582 R32 2.69037 0.00000 -0.00001 0.00001 -0.00000 2.69036 R33 2.65378 -0.00000 0.00000 0.00000 0.00001 2.65378 R34 2.65254 -0.00000 0.00001 0.00000 0.00001 2.65255 R35 2.61430 0.00000 0.00000 -0.00001 -0.00001 2.61430 R36 2.05113 0.00000 -0.00001 0.00000 -0.00000 2.05113 R37 2.65430 -0.00000 0.00000 -0.00000 0.00000 2.65430 R38 2.04974 -0.00000 -0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 -0.00001 -0.00001 2.61695 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05001 R42 2.04947 -0.00000 0.00000 -0.00001 -0.00000 2.04946 R43 2.63756 0.00000 0.00001 -0.00001 0.00000 2.63756 R44 2.63649 0.00001 -0.00001 0.00000 -0.00001 2.63649 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62038 R46 2.04573 -0.00000 -0.00000 0.00000 0.00000 2.04573 R47 2.62027 -0.00000 0.00001 0.00000 0.00001 2.62028 R48 2.62844 0.00000 -0.00001 0.00001 0.00000 2.62844 R49 2.04796 -0.00000 0.00000 -0.00000 0.00000 2.04796 R50 2.61752 -0.00000 -0.00000 -0.00001 -0.00001 2.61751 R51 2.04838 0.00000 -0.00000 0.00000 -0.00000 2.04837 A1 1.55992 -0.00000 0.00000 0.00000 0.00001 1.55993 A2 1.85422 0.00002 0.00006 -0.00003 0.00003 1.85425 A3 1.91536 -0.00001 -0.00001 -0.00001 -0.00001 1.91534 A4 2.12328 -0.00000 0.00010 -0.00010 -0.00000 2.12328 A5 2.23843 0.00001 -0.00010 0.00007 -0.00003 2.23840 A6 1.77502 0.00001 0.00002 0.00001 0.00002 1.77504 A7 1.77903 0.00000 0.00001 0.00001 0.00002 1.77905 A8 1.95396 -0.00000 -0.00000 -0.00001 -0.00002 1.95394 A9 2.02289 -0.00000 -0.00003 0.00000 -0.00002 2.02287 A10 2.11358 0.00000 0.00001 -0.00001 0.00001 2.11359 A11 2.14667 -0.00000 0.00001 0.00000 0.00001 2.14668 A12 1.93241 -0.00000 0.00001 -0.00002 -0.00001 1.93240 A13 2.13573 0.00001 -0.00011 0.00010 -0.00001 2.13571 A14 2.21490 -0.00001 0.00010 -0.00009 0.00002 2.21492 A15 1.96936 0.00000 -0.00006 0.00010 0.00004 1.96940 A16 1.87577 -0.00000 -0.00003 0.00001 -0.00002 1.87575 A17 1.88732 -0.00000 0.00010 -0.00008 0.00002 1.88734 A18 1.93347 -0.00000 0.00001 0.00001 0.00002 1.93349 A19 1.90467 0.00000 -0.00000 -0.00006 -0.00006 1.90461 A20 1.89115 -0.00000 -0.00001 0.00001 -0.00000 1.89115 A21 1.91629 -0.00001 -0.00002 0.00000 -0.00002 1.91628 A22 1.92642 0.00000 0.00000 -0.00004 -0.00004 1.92638 A23 1.86488 0.00001 -0.00003 0.00008 0.00005 1.86493 A24 1.90187 0.00000 0.00001 -0.00006 -0.00005 1.90182 A25 1.92784 -0.00000 0.00003 0.00006 0.00010 1.92793 A26 1.92650 -0.00001 0.00001 -0.00004 -0.00004 1.92646 A27 1.94067 0.00000 -0.00001 0.00001 0.00000 1.94067 A28 1.92515 0.00000 -0.00010 0.00001 -0.00009 1.92505 A29 1.87958 -0.00000 0.00001 -0.00005 -0.00004 1.87954 A30 1.92348 -0.00000 0.00009 -0.00005 0.00004 1.92352 A31 1.90456 0.00000 0.00002 0.00005 0.00008 1.90463 A32 1.88903 -0.00000 -0.00000 0.00002 0.00002 1.88905 A33 1.92555 0.00000 0.00001 -0.00001 -0.00000 1.92555 A34 1.93220 0.00000 -0.00001 0.00001 0.00000 1.93220 A35 1.93146 0.00000 0.00000 0.00002 0.00002 1.93148 A36 1.89368 -0.00000 -0.00000 -0.00001 -0.00001 1.89367 A37 1.89104 -0.00000 -0.00000 -0.00001 -0.00001 1.89103 A38 1.88873 -0.00000 0.00000 0.00000 0.00000 1.88873 A39 1.98737 0.00000 0.00000 0.00001 0.00001 1.98738 A40 2.14135 -0.00001 0.00006 -0.00002 0.00004 2.14139 A41 2.15445 0.00000 -0.00006 0.00001 -0.00005 2.15440 A42 1.93214 0.00000 -0.00001 0.00000 -0.00000 1.93214 A43 2.10173 -0.00001 -0.00001 -0.00002 -0.00003 2.10170 A44 2.24919 0.00000 0.00002 0.00002 0.00004 2.24922 A45 1.99134 -0.00000 0.00001 -0.00000 0.00001 1.99135 A46 2.08864 0.00000 -0.00003 0.00002 -0.00000 2.08863 A47 2.20318 -0.00000 0.00002 -0.00002 -0.00000 2.20318 A48 2.11559 -0.00000 0.00001 -0.00001 0.00000 2.11559 A49 2.09694 0.00000 -0.00002 0.00002 0.00000 2.09694 A50 2.07066 -0.00000 0.00000 -0.00001 -0.00001 2.07065 A51 2.11123 0.00000 -0.00000 0.00000 0.00000 2.11124 A52 2.09702 0.00000 0.00000 0.00001 0.00001 2.09703 A53 2.07488 -0.00000 0.00000 -0.00002 -0.00002 2.07486 A54 2.09224 0.00000 -0.00001 0.00001 0.00000 2.09225 A55 2.10012 -0.00000 0.00000 0.00000 0.00000 2.10012 A56 2.09081 -0.00000 0.00001 -0.00001 -0.00000 2.09081 A57 2.09631 0.00000 -0.00001 0.00001 0.00000 2.09632 A58 2.09778 -0.00000 -0.00000 0.00001 0.00000 2.09779 A59 2.08909 -0.00000 0.00001 -0.00002 -0.00001 2.08908 A60 2.09247 0.00000 -0.00001 0.00001 0.00000 2.09247 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09063 A62 2.10008 -0.00000 0.00000 -0.00001 -0.00000 2.10008 A63 2.11067 0.00000 -0.00000 0.00000 0.00000 2.11068 A64 2.08067 -0.00000 -0.00001 0.00001 0.00000 2.08067 A65 2.09183 -0.00000 0.00001 -0.00002 -0.00000 2.09182 A66 2.10596 0.00001 -0.00003 0.00006 0.00003 2.10599 A67 2.13521 -0.00000 0.00006 -0.00008 -0.00002 2.13519 A68 2.04178 -0.00000 -0.00003 0.00002 -0.00001 2.04177 A69 2.09227 -0.00000 0.00003 -0.00003 -0.00001 2.09226 A70 2.08986 0.00000 -0.00000 0.00001 0.00001 2.08987 A71 2.10105 -0.00000 -0.00002 0.00002 -0.00000 2.10105 A72 2.06910 -0.00000 0.00001 -0.00001 -0.00000 2.06909 A73 2.07486 -0.00000 0.00001 -0.00001 -0.00000 2.07486 A74 2.13923 0.00001 -0.00002 0.00003 0.00000 2.13923 A75 2.06185 -0.00000 0.00001 -0.00001 0.00000 2.06185 A76 2.10115 0.00000 -0.00002 0.00001 -0.00000 2.10115 A77 2.12018 -0.00000 0.00001 -0.00001 0.00000 2.12018 A78 2.07990 -0.00000 -0.00001 -0.00001 -0.00002 2.07988 A79 2.12009 -0.00000 0.00000 0.00000 0.00001 2.12009 A80 2.08319 0.00000 0.00000 0.00001 0.00001 2.08320 A81 2.07694 -0.00000 0.00001 -0.00004 -0.00003 2.07691 A82 2.05464 -0.00000 -0.00003 0.00004 0.00000 2.05464 A83 2.15133 0.00000 0.00002 0.00000 0.00002 2.15135 A84 3.14140 -0.00001 0.00009 -0.00011 -0.00002 3.14138 A85 3.14181 -0.00000 -0.00022 0.00029 0.00007 3.14188 D1 0.00025 0.00000 -0.00011 0.00018 0.00007 0.00032 D2 3.13675 -0.00000 0.00018 0.00002 0.00019 3.13695 D3 0.00469 -0.00000 0.00011 -0.00020 -0.00009 0.00460 D4 -3.12149 -0.00000 0.00008 -0.00012 -0.00004 -3.12153 D5 1.23266 -0.00000 -0.00007 0.00014 0.00006 1.23273 D6 -0.86430 -0.00000 -0.00007 0.00023 0.00016 -0.86413 D7 -2.95944 0.00000 -0.00006 0.00026 0.00020 -2.95924 D8 0.01016 -0.00001 0.00002 0.00003 0.00005 0.01021 D9 3.04237 -0.00001 -0.00002 -0.00031 -0.00033 3.04204 D10 -0.01221 -0.00001 -0.00010 -0.00027 -0.00037 -0.01258 D11 -3.13638 0.00000 0.00005 0.00004 0.00010 -3.13628 D12 -3.03519 -0.00001 -0.00007 0.00011 0.00004 -3.03515 D13 0.12383 0.00001 0.00008 0.00042 0.00051 0.12433 D14 -1.34284 0.00000 0.00019 0.00025 0.00044 -1.34240 D15 2.80371 0.00000 0.00024 0.00016 0.00040 2.80410 D16 0.76558 0.00000 0.00022 0.00018 0.00040 0.76598 D17 1.66753 -0.00001 0.00015 -0.00016 -0.00002 1.66752 D18 -0.46911 -0.00001 0.00019 -0.00025 -0.00006 -0.46916 D19 -2.50723 -0.00000 0.00017 -0.00023 -0.00006 -2.50729 D20 -0.00534 0.00002 0.00006 0.00023 0.00030 -0.00504 D21 3.12664 -0.00000 -0.00004 -0.00009 -0.00013 3.12651 D22 -0.00158 -0.00003 -0.00012 -0.00039 -0.00051 -0.00209 D23 -3.13336 -0.00000 -0.00001 -0.00007 -0.00008 -3.13344 D24 0.00816 0.00002 0.00012 0.00038 0.00050 0.00867 D25 3.13135 0.00001 -0.00004 0.00005 0.00001 3.13136 D26 -0.00514 -0.00000 0.00008 -0.00011 -0.00003 -0.00517 D27 3.14159 0.00000 -0.00021 0.00005 -0.00016 3.14143 D28 0.00895 -0.00000 0.00001 -0.00005 -0.00004 0.00891 D29 -3.13978 -0.00000 0.00002 -0.00003 -0.00001 -3.13979 D30 1.22633 0.00000 0.00039 0.00000 0.00039 1.22672 D31 -2.94504 0.00000 0.00038 -0.00008 0.00030 -2.94474 D32 -0.82593 -0.00000 0.00042 -0.00013 0.00028 -0.82565 D33 -2.95289 0.00000 0.00031 0.00010 0.00041 -2.95249 D34 -0.84108 0.00000 0.00031 0.00001 0.00032 -0.84076 D35 1.27804 -0.00000 0.00034 -0.00004 0.00030 1.27834 D36 -0.87217 0.00000 0.00031 0.00008 0.00038 -0.87178 D37 1.23965 0.00000 0.00030 -0.00000 0.00030 1.23995 D38 -2.92442 -0.00000 0.00033 -0.00005 0.00028 -2.92415 D39 -0.99559 -0.00001 0.00015 -0.00004 0.00012 -0.99547 D40 1.14381 -0.00001 0.00019 -0.00008 0.00011 1.14392 D41 -3.08132 -0.00001 0.00013 -0.00008 0.00005 -3.08127 D42 -3.10120 -0.00000 0.00017 0.00002 0.00020 -3.10101 D43 -0.96180 -0.00000 0.00021 -0.00003 0.00018 -0.96161 D44 1.09625 -0.00000 0.00015 -0.00002 0.00013 1.09638 D45 1.06205 0.00000 0.00013 0.00001 0.00013 1.06219 D46 -3.08173 0.00000 0.00016 -0.00004 0.00012 -3.08161 D47 -1.02368 0.00000 0.00010 -0.00003 0.00007 -1.02361 D48 0.02208 -0.00000 0.00018 -0.00021 -0.00002 0.02206 D49 -3.09549 0.00000 0.00017 -0.00025 -0.00008 -3.09558 D50 2.10572 -0.00000 0.00016 -0.00012 0.00004 2.10576 D51 -1.01186 -0.00000 0.00015 -0.00017 -0.00002 -1.01188 D52 -2.07301 -0.00000 0.00019 -0.00018 0.00001 -2.07300 D53 1.09260 -0.00000 0.00018 -0.00023 -0.00005 1.09255 D54 1.02165 0.00000 -0.00001 -0.00004 -0.00005 1.02160 D55 3.11808 0.00000 -0.00001 -0.00006 -0.00006 3.11802 D56 -1.07101 0.00000 -0.00002 -0.00003 -0.00005 -1.07106 D57 -1.11872 -0.00000 0.00007 -0.00003 0.00004 -1.11868 D58 0.97771 -0.00000 0.00007 -0.00004 0.00003 0.97774 D59 3.07181 -0.00000 0.00006 -0.00002 0.00004 3.07185 D60 3.09243 -0.00000 0.00001 -0.00006 -0.00005 3.09238 D61 -1.09432 -0.00000 0.00001 -0.00007 -0.00007 -1.09439 D62 0.99977 -0.00000 0.00000 -0.00005 -0.00005 0.99972 D63 2.28198 -0.00000 -0.00087 0.00003 -0.00084 2.28115 D64 -0.86519 -0.00001 -0.00056 -0.00015 -0.00070 -0.86589 D65 -1.85174 -0.00000 -0.00089 0.00001 -0.00087 -1.85262 D66 1.28427 -0.00001 -0.00058 -0.00016 -0.00074 1.28353 D67 0.22976 -0.00000 -0.00081 0.00007 -0.00075 0.22902 D68 -2.91741 -0.00000 -0.00050 -0.00011 -0.00061 -2.91802 D69 -0.00864 0.00000 -0.00009 0.00018 0.00009 -0.00855 D70 3.14064 0.00000 -0.00010 0.00016 0.00006 3.14069 D71 3.11588 0.00000 -0.00006 0.00010 0.00003 3.11591 D72 -0.01803 0.00000 -0.00007 0.00007 -0.00000 -0.01803 D73 3.00415 0.00001 0.00022 0.00022 0.00044 3.00460 D74 -0.13755 0.00000 0.00027 0.00016 0.00043 -0.13712 D75 -0.14551 0.00000 0.00023 0.00025 0.00048 -0.14503 D76 2.99597 0.00000 0.00028 0.00019 0.00047 2.99644 D77 3.13730 -0.00000 0.00007 -0.00005 0.00002 3.13732 D78 -0.01573 -0.00000 0.00009 -0.00004 0.00005 -0.01568 D79 -0.00418 0.00000 0.00002 0.00001 0.00003 -0.00416 D80 3.12598 0.00000 0.00004 0.00002 0.00006 3.12603 D81 -3.13870 0.00000 -0.00008 0.00007 -0.00000 -3.13871 D82 -0.00320 0.00000 -0.00005 0.00003 -0.00002 -0.00322 D83 0.00278 0.00000 -0.00003 0.00002 -0.00001 0.00277 D84 3.13829 -0.00000 0.00000 -0.00003 -0.00003 3.13826 D85 0.00279 -0.00000 0.00000 -0.00002 -0.00002 0.00277 D86 3.13901 0.00000 0.00001 -0.00001 -0.00000 3.13901 D87 -3.12751 -0.00000 -0.00002 -0.00003 -0.00005 -3.12756 D88 0.00871 -0.00000 -0.00001 -0.00002 -0.00003 0.00868 D89 3.13979 0.00000 0.00000 -0.00000 -0.00000 3.13979 D90 0.00005 0.00000 -0.00001 0.00001 -0.00000 0.00005 D91 0.00354 -0.00000 -0.00000 -0.00001 -0.00002 0.00352 D92 -3.13620 -0.00000 -0.00002 -0.00000 -0.00002 -3.13621 D93 -3.14116 0.00000 -0.00001 0.00002 0.00001 -3.14115 D94 0.00237 0.00000 -0.00002 0.00002 0.00001 0.00238 D95 -0.00143 0.00000 0.00000 0.00001 0.00001 -0.00142 D96 -3.14108 0.00000 -0.00000 0.00001 0.00001 -3.14107 D97 -0.00002 -0.00000 0.00002 -0.00002 -0.00000 -0.00002 D98 -3.13549 0.00000 -0.00001 0.00002 0.00001 -3.13548 D99 3.13962 -0.00000 0.00002 -0.00002 0.00000 3.13962 D100 0.00415 0.00000 -0.00001 0.00002 0.00001 0.00417 D101 -3.12474 0.00000 -0.00010 0.00006 -0.00004 -3.12478 D102 0.01436 0.00000 -0.00006 -0.00003 -0.00009 0.01427 D103 -0.00592 0.00000 -0.00008 0.00010 0.00001 -0.00590 D104 3.13319 0.00000 -0.00005 0.00001 -0.00003 3.13315 D105 0.00861 -0.00000 0.00016 -0.00006 0.00009 0.00870 D106 3.12424 -0.00000 0.00007 -0.00001 0.00006 3.12430 D107 -3.10980 -0.00000 0.00014 -0.00010 0.00004 -3.10977 D108 0.00583 -0.00000 0.00006 -0.00005 0.00001 0.00583 D109 -3.14112 -0.00000 0.00004 -0.00006 -0.00001 -3.14114 D110 0.00125 -0.00000 0.00003 -0.00005 -0.00002 0.00123 D111 0.00297 0.00000 0.00001 0.00003 0.00003 0.00301 D112 -3.13784 0.00000 0.00000 0.00003 0.00003 -3.13781 D113 -3.13693 -0.00000 0.00003 -0.00003 -0.00000 -3.13694 D114 0.00010 -0.00000 -0.00002 0.00003 0.00001 0.00011 D115 0.00388 -0.00000 0.00004 -0.00004 0.00000 0.00388 D116 3.14091 0.00000 -0.00001 0.00003 0.00002 3.14093 D117 -0.00404 0.00000 -0.00006 0.00008 0.00002 -0.00402 D118 3.13242 0.00000 -0.00007 0.00006 -0.00001 3.13242 D119 -3.14102 0.00000 -0.00001 0.00001 0.00000 -3.14102 D120 -0.00455 -0.00000 -0.00002 -0.00000 -0.00003 -0.00458 D121 3.11512 -0.00000 -0.00007 0.00002 -0.00005 3.11507 D122 -0.00082 -0.00000 0.00001 -0.00003 -0.00002 -0.00084 D123 -0.02146 -0.00000 -0.00006 0.00003 -0.00003 -0.02148 D124 -3.13740 0.00000 0.00002 -0.00002 0.00000 -3.13739 Item Value Threshold Converged? Maximum Force 0.000031 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.003471 0.000006 NO RMS Displacement 0.000645 0.000004 NO Predicted change in Energy=-4.657242D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891610 8.118327 6.734725 2 9 0 -1.791744 10.948713 2.996488 3 9 0 2.394761 9.331339 -0.056392 4 8 0 1.184268 8.320717 4.470918 5 7 0 1.088751 11.289602 4.951868 6 7 0 2.380924 11.057481 5.302210 7 7 0 2.202938 12.984180 4.102279 8 7 0 -0.465242 7.306791 6.528836 9 7 0 3.545800 3.964106 12.095621 10 6 0 2.996531 12.105160 4.769533 11 6 0 1.008724 12.429777 4.234903 12 6 0 0.044832 10.325558 5.220071 13 6 0 0.057095 9.132851 4.227700 14 6 0 -1.258267 8.307050 4.409341 15 6 0 -1.273398 7.083809 3.493752 16 6 0 -1.414434 7.885113 5.840639 17 6 0 -2.158519 7.389447 8.099780 18 6 0 -0.863618 7.021508 7.817833 19 6 0 2.793726 4.485781 11.367947 20 6 0 0.071453 6.373169 8.738401 21 6 0 -0.238595 6.214785 10.098879 22 6 0 0.646996 5.596660 10.963470 23 6 0 1.877712 5.120695 10.482134 24 6 0 2.200522 5.276009 9.125361 25 6 0 1.305029 5.895025 8.269404 26 6 0 0.174701 9.632835 2.797697 27 6 0 1.246805 9.243374 1.993336 28 6 0 1.348688 9.725348 0.697148 29 6 0 0.418448 10.595301 0.148998 30 6 0 -0.651597 10.996192 0.942041 31 6 0 -0.750964 10.512878 2.236302 32 1 0 4.064049 12.240439 4.877904 33 1 0 0.069983 12.810455 3.855188 34 1 0 1.018946 7.872323 5.319922 35 1 0 -2.098567 8.958918 4.150830 36 1 0 -2.715870 7.260231 9.016324 37 1 0 -1.179391 6.588272 10.490709 38 1 0 0.397957 5.481940 12.012918 39 1 0 3.150441 4.908510 8.751965 40 1 0 1.552709 6.009653 7.219777 41 1 0 1.995734 8.567905 2.386750 42 1 0 0.533132 10.950637 -0.868380 43 1 0 -1.405430 11.681153 0.571206 44 1 0 -0.909127 10.855009 5.177640 45 1 0 0.183682 9.947629 6.235706 46 1 0 -0.412955 6.443430 3.701719 47 1 0 -2.184237 6.500075 3.644147 48 1 0 -1.231134 7.386847 2.444412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.816140 0.000000 3 F 8.691167 5.427965 0.000000 4 O 4.666751 4.235205 4.794079 0.000000 5 N 5.392479 3.498138 5.533817 3.009105 0.000000 6 N 6.204058 4.768579 5.629776 3.100469 1.358797 7 N 7.520685 4.617725 5.538464 4.787637 2.198820 8 N 2.566757 5.244109 7.459467 2.825589 4.556808 9 N 9.350776 12.651811 13.334298 9.093568 10.522983 10 C 7.377467 5.235325 5.598729 4.206599 2.082788 11 C 6.328532 3.401447 5.471437 4.119574 1.349238 12 C 3.973504 2.950534 5.861033 2.424651 1.446057 13 C 4.001161 2.869049 4.884417 1.410403 2.498060 14 C 2.847953 3.042883 5.859741 2.443350 3.833855 15 C 3.767325 3.931086 5.577662 2.919747 5.039300 16 C 1.742362 4.197286 7.167742 2.969704 4.318147 17 C 1.712327 6.232695 9.540778 5.020969 5.972045 18 C 2.547330 6.287267 8.829257 4.133234 5.499284 19 C 8.184448 11.527244 12.415883 8.053949 9.506049 20 C 3.979954 7.574739 9.565402 4.821069 6.288405 21 C 4.688230 8.675616 10.944268 6.175227 7.348968 22 C 6.063235 9.902763 11.766047 7.061329 8.291205 23 C 6.765745 10.171804 11.360343 6.845123 8.322361 24 C 6.302676 9.256395 10.039324 5.653924 7.403875 25 C 4.991001 7.933058 9.072743 4.508554 6.336740 26 C 5.214995 2.374439 3.628415 2.353837 2.867197 27 C 6.393197 3.625917 2.350942 2.644545 3.600686 28 C 7.550826 4.079939 1.348086 4.030058 4.540606 29 C 7.775839 3.621885 2.354910 4.943603 4.898870 30 C 6.845067 2.350094 3.612327 4.793907 4.381052 31 C 5.527391 1.360537 4.067931 3.680245 3.370779 32 H 8.295829 6.284791 5.966294 4.880881 3.124413 33 H 6.251306 2.769382 5.727941 4.666744 2.133915 34 H 4.165889 4.771007 5.738149 0.974268 3.437751 35 H 2.830552 2.320761 6.166799 3.359578 4.028988 36 H 2.443954 7.120206 10.617072 6.082468 6.872464 37 H 4.402292 8.692052 11.469103 6.695232 7.610895 38 H 6.755080 10.769234 12.824716 8.096832 9.168672 39 H 7.132922 9.697153 9.885324 5.816903 7.707764 40 H 4.943051 7.308615 8.042716 3.610123 5.765112 41 H 6.556915 4.514977 2.590560 2.250186 3.848387 42 H 8.806704 4.510240 2.597521 5.987367 5.856527 43 H 7.272649 2.562752 4.511869 5.762536 5.056131 44 H 3.720777 2.354829 6.374351 3.362201 2.057027 45 H 3.612864 3.923902 6.697700 2.600479 2.065981 46 H 4.260063 4.764030 5.508782 2.582052 5.225263 47 H 3.559604 4.512637 6.532784 3.917284 5.946608 48 H 4.658222 3.647734 4.814788 3.288314 5.186589 6 7 8 9 10 6 N 0.000000 7 N 2.276770 0.000000 8 N 4.865485 6.726076 0.000000 9 N 9.890568 12.126769 7.632241 0.000000 10 C 1.326781 1.359298 6.172792 10.965857 0.000000 11 C 2.214785 1.323290 5.803420 11.827731 2.083886 12 C 2.449446 3.602103 3.329564 9.999902 3.475988 13 C 3.202960 4.410567 2.983715 10.039481 4.215268 14 C 4.648204 5.826643 2.474200 10.050827 5.714778 15 C 5.693387 6.875289 3.148741 10.341632 6.713708 16 C 4.975799 6.489049 1.307301 8.893987 6.197797 17 C 6.472049 8.142687 2.311252 7.761376 7.739705 18 C 5.757125 7.665674 1.378986 6.862226 7.073642 19 C 8.952699 11.196506 6.480429 1.169303 10.081426 20 C 6.251707 8.351186 2.458021 5.398666 7.560669 21 C 7.302165 9.367230 3.740194 4.834685 8.576975 22 C 8.054622 10.201585 4.881352 3.514266 9.286859 23 C 7.894952 10.131274 5.088911 2.592982 9.092212 24 C 6.933574 9.200394 4.239377 3.514727 8.139052 25 C 6.050847 8.272079 2.855963 4.836262 7.326395 26 C 3.628997 4.128825 4.443129 11.399569 4.238308 27 C 3.940286 4.399483 5.220365 11.628078 4.354150 28 C 4.903742 4.790056 6.568740 12.959336 4.996319 29 C 5.533581 4.951725 7.231703 14.016950 5.502320 30 C 5.311404 4.699741 6.697662 13.837295 5.402623 31 C 4.416458 4.279572 5.365303 12.591853 4.795449 32 H 2.100556 2.149065 6.897893 10.993712 1.081499 33 H 3.241487 2.154236 6.142082 12.579504 3.146132 34 H 3.464179 5.386611 1.996023 8.220051 4.704326 35 H 5.078925 5.891353 3.324483 10.951106 6.020104 36 H 7.361457 9.005892 3.354861 7.717190 8.610464 37 H 7.718173 9.651933 4.089342 5.638211 8.978098 38 H 8.947201 11.050781 5.843830 3.495651 10.153140 39 H 7.092448 9.366632 4.875164 3.496890 8.226496 40 H 5.462927 7.667178 2.496416 5.650711 6.726331 41 H 3.853085 4.742305 4.980330 10.856327 4.380802 42 H 6.442199 5.624144 8.306213 15.031737 6.259977 43 H 6.091620 5.214084 7.450661 14.726834 6.097785 44 H 3.298628 3.921061 3.822645 10.732631 4.121115 45 H 2.632690 4.224872 2.735151 9.024687 3.836238 46 H 5.626437 7.055830 2.956470 9.606060 6.694774 47 H 6.660316 7.842244 3.453572 10.521020 7.715168 48 H 5.889612 6.772851 4.156383 11.299561 6.748468 11 12 13 14 15 11 C 0.000000 12 C 2.515429 0.000000 13 C 3.431526 1.551612 0.000000 14 C 4.708137 2.535690 1.563687 0.000000 15 C 5.859758 3.902159 2.550974 1.528022 0.000000 16 C 5.394818 2.910385 2.514721 1.500344 2.483920 17 C 7.097438 4.665643 4.789719 3.907913 4.700249 18 C 6.752217 4.300046 4.265506 3.664175 4.343901 19 C 10.824677 8.913798 8.948047 8.913077 9.235485 20 C 7.605424 5.291572 5.287956 4.924308 5.460766 21 C 8.635285 6.386044 6.563024 6.147206 6.741937 22 C 9.596663 7.464028 7.630414 7.343898 7.854693 23 C 9.654311 7.624917 7.650489 7.540957 7.913330 24 C 8.747191 6.737673 6.592162 6.587205 6.859393 25 C 7.685570 5.524143 5.326935 5.223834 5.555929 26 C 3.253312 2.522821 1.519448 2.531501 3.013141 27 C 3.903135 3.609388 2.533773 3.604049 3.642307 28 C 4.466007 4.745221 3.805793 4.752700 4.655541 29 C 4.517560 5.091967 4.348005 5.118397 5.136176 30 C 3.956611 4.385921 3.843155 4.429639 4.712177 31 C 3.281068 3.093745 2.554036 3.137696 3.689531 32 H 3.127988 4.465194 5.112294 6.634617 7.549507 33 H 1.081820 2.835180 3.696444 4.727789 5.893198 34 H 4.684844 2.641446 1.925368 2.490752 3.035044 35 H 4.659312 2.757742 2.164033 1.094470 2.151439 36 H 7.966103 5.606179 5.841828 4.944161 5.710573 37 H 8.834373 6.576143 6.872340 6.320083 7.015112 38 H 10.447152 8.350335 8.605519 8.278810 8.828113 39 H 9.031072 7.173807 6.919742 7.060111 7.207710 40 H 7.100942 4.989946 4.576435 4.591096 4.798328 41 H 4.393622 3.863039 2.732505 3.840240 3.757022 42 H 5.334561 6.139902 5.431481 6.168631 6.102796 43 H 4.450983 5.054982 4.690711 5.112486 5.449246 44 H 2.654581 1.091859 2.191301 2.684079 4.146098 45 H 3.293170 1.092531 2.170708 2.847161 4.224081 46 H 6.175905 4.193552 2.780394 2.165262 1.092564 47 H 6.760573 4.699639 3.506510 2.169815 1.092241 48 H 5.801204 4.238915 2.808591 2.169898 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429622 0.000000 18 C 2.226770 1.375370 0.000000 19 C 7.734029 6.605825 5.692924 0.000000 20 C 3.590384 2.532475 1.463607 4.229364 0.000000 21 C 4.722838 3.010372 2.498925 3.714156 1.404320 22 C 5.977449 4.391551 3.769241 2.450735 2.425932 23 C 6.326429 5.207111 4.269248 1.423679 2.805685 24 C 5.537574 4.951735 3.761030 2.450621 2.426198 25 C 4.153893 3.776008 2.485138 3.715259 1.403670 26 C 3.852191 6.211987 5.753164 10.334439 6.777023 27 C 4.871223 7.233390 6.581439 10.625958 7.423976 28 C 6.121831 8.517975 7.931532 11.975273 8.805122 29 C 6.565010 8.951714 8.557261 12.993575 9.577298 30 C 5.852948 8.155529 7.944783 12.765392 9.092765 31 C 4.509612 6.790980 6.584516 11.501203 7.751829 32 H 7.064666 8.522497 7.756438 10.191619 8.078930 33 H 5.514028 7.236719 7.077152 11.539520 8.079877 34 H 2.488503 4.249360 3.241526 7.155216 3.851129 35 H 2.115786 4.249828 4.327305 9.799503 5.695691 36 H 3.488436 1.080458 2.219055 6.601768 2.938246 37 H 4.833238 2.705016 2.726109 4.579921 2.163669 38 H 6.867097 5.048445 4.643337 2.673579 3.409304 39 H 6.178517 5.896224 4.631418 2.673819 3.409631 40 H 3.771380 4.056039 2.687035 4.590166 2.152320 41 H 4.901510 7.161375 6.329605 9.897597 6.990221 42 H 7.628984 10.017732 9.635314 14.022566 10.651601 43 H 6.494377 8.698581 8.632465 13.637298 9.851850 44 H 3.084670 4.702127 4.654935 9.622790 5.807533 45 H 2.638944 3.937635 3.487427 7.936247 4.364956 46 H 2.767018 4.825441 4.180869 8.537345 5.060410 47 H 2.708413 4.543600 4.408580 9.407156 5.572760 48 H 3.437474 5.730902 5.398351 10.210052 6.506809 21 22 23 24 25 21 C 0.000000 22 C 1.383425 0.000000 23 C 2.413021 1.404596 0.000000 24 C 2.788966 2.427943 1.403268 0.000000 25 C 2.414953 2.789268 2.413239 1.384828 0.000000 26 C 8.072244 9.121053 9.072498 7.945137 6.722235 27 C 8.779441 9.701628 9.458023 8.216772 7.113639 28 C 10.160515 11.087641 10.827217 9.568543 8.486009 29 C 10.891316 11.916016 11.784501 10.585166 9.424416 30 C 10.338284 11.457326 11.486176 10.383728 9.140052 31 C 8.975314 10.113701 10.197025 9.143041 7.870833 32 H 9.059792 9.635879 9.320848 8.367610 7.705761 33 H 9.087451 10.143936 10.310999 9.438315 8.296615 34 H 5.212223 6.096442 5.912475 4.755873 3.562442 35 H 6.809483 8.078054 8.404056 7.536043 6.159104 36 H 2.898582 4.227021 5.275150 5.302823 4.311532 37 H 1.085413 2.131311 3.391127 3.874278 3.403987 38 H 2.146113 1.084676 2.159508 3.410225 3.873927 39 H 3.873770 3.410504 2.158320 1.084816 2.147469 40 H 3.397069 3.873773 3.396888 2.142229 1.084529 41 H 8.366979 9.176465 8.799569 7.502492 6.498229 42 H 11.970991 12.987329 12.830833 11.612771 10.471588 43 H 11.046232 12.216082 12.330658 11.278401 10.004405 44 H 6.797050 7.971673 8.293762 7.508639 6.250035 45 H 5.388557 6.441843 6.648397 5.851648 4.670861 46 H 6.403619 7.387391 7.278105 6.132620 4.910801 47 H 6.747627 7.899653 8.072185 7.125177 5.825295 48 H 7.807031 8.905419 8.910967 7.801729 6.525963 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408134 1.386644 0.000000 29 C 2.828668 2.432173 1.386591 0.000000 30 C 2.446420 2.789538 2.382469 1.390909 0.000000 31 C 1.395169 2.379444 2.719877 2.393983 1.385127 32 H 5.123855 5.023942 5.583689 6.193500 6.267096 33 H 3.350601 4.192311 4.596323 4.331764 3.506943 34 H 3.189635 3.605257 4.991240 5.874834 5.631618 35 H 2.729996 3.990891 4.939524 5.002776 4.067005 36 H 7.256443 8.304096 9.581551 9.978783 9.133054 37 H 8.383636 9.227206 10.589913 11.205372 10.530213 38 H 10.109404 10.735965 12.122584 12.918958 12.412608 39 H 8.162572 8.251906 9.556586 10.668385 10.607087 40 H 5.880573 6.153553 7.509507 8.503566 8.314716 41 H 2.149212 1.082556 2.147812 3.406714 3.871966 42 H 3.912186 3.407858 2.148801 1.083732 2.164090 43 H 3.413164 3.872928 3.380266 2.164224 1.083953 44 H 2.886611 4.169557 5.142827 5.207413 4.245769 45 H 3.452402 4.429888 5.664121 6.125570 5.460775 46 H 3.366733 3.676011 4.785584 5.527303 5.329204 47 H 4.011888 4.692858 5.618607 5.980043 5.464927 48 H 2.673134 3.128953 3.895767 4.276005 3.952260 31 32 33 34 35 31 C 0.000000 32 H 5.757332 0.000000 33 H 2.928072 4.162142 0.000000 34 H 4.428751 5.343077 5.237474 0.000000 35 H 2.810026 7.019605 4.429938 3.502336 0.000000 36 H 7.772340 9.375302 8.074855 5.290263 5.190340 37 H 9.149936 9.536469 9.181864 5.763550 6.830733 38 H 11.054980 10.489326 10.971018 7.134125 8.951784 39 H 9.438420 8.342674 9.793283 5.010626 8.070214 40 H 7.100772 7.114344 7.731096 2.713648 5.607889 41 H 3.368961 4.896048 4.885085 3.168825 4.475284 42 H 3.388153 6.866640 5.097600 6.928718 6.007100 43 H 2.136758 6.983957 3.773156 6.552488 4.550243 44 H 2.965391 5.171241 2.555641 3.554452 2.462574 45 H 4.145878 4.707213 3.724992 2.417275 3.245446 46 H 4.338445 7.418375 6.387158 2.590493 3.061154 47 H 4.487638 8.574089 6.704248 3.866738 2.511966 48 H 3.169534 7.584076 5.753149 3.683355 2.477037 36 37 38 39 40 36 H 0.000000 37 H 2.232959 0.000000 38 H 4.673094 2.455426 0.000000 39 H 6.325669 4.959061 4.305671 0.000000 40 H 4.797113 4.300950 4.958441 2.472421 0.000000 41 H 8.237746 8.926058 10.234216 7.432395 5.486262 42 H 11.040040 12.287875 13.994740 11.657987 9.532636 43 H 9.621945 11.152805 13.137549 11.556361 9.226050 44 H 5.560777 6.819588 8.792005 8.038454 5.805897 45 H 4.833357 5.590018 7.305098 6.365999 4.283723 46 H 5.849411 6.833651 8.405835 6.368576 4.053237 47 H 5.451674 6.920469 8.817065 7.555242 5.195229 48 H 6.738731 8.085994 9.891355 8.070043 5.696539 41 42 43 44 45 41 H 0.000000 42 H 4.290978 0.000000 43 H 4.955444 2.522714 0.000000 44 H 4.632292 6.216399 4.706173 0.000000 45 H 4.472318 7.183048 6.133265 1.771179 0.000000 46 H 3.470492 6.488127 6.182140 4.678307 4.365372 47 H 4.830023 6.895977 6.073967 4.789881 4.920248 48 H 3.436698 5.175696 4.688320 4.427457 4.788864 46 47 48 46 H 0.000000 47 H 1.773122 0.000000 48 H 1.772081 1.770349 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417187 0.0696986 0.0646194 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8010145433 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000812 0.000253 -0.000177 Rot= 1.000000 -0.000006 -0.000007 0.000021 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 423. 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 423. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2056 702. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906348 A.U. after 7 cycles NFock= 7 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 0.000002596 0.000005516 0.000001931 2 9 0.000004027 -0.000000501 -0.000003500 3 9 0.000005488 -0.000003672 -0.000007424 4 8 0.000003433 -0.000001021 0.000007765 5 7 0.000002647 0.000013891 0.000003890 6 7 0.000004641 0.000000117 0.000004801 7 7 0.000003781 -0.000002470 -0.000017639 8 7 -0.000006083 -0.000004676 -0.000000658 9 7 -0.000000985 0.000005131 -0.000001741 10 6 -0.000013935 -0.000002746 0.000004686 11 6 0.000000523 -0.000001329 0.000006483 12 6 0.000002711 -0.000019322 -0.000014825 13 6 0.000001741 0.000010903 -0.000010016 14 6 -0.000010375 -0.000007311 0.000006082 15 6 0.000002915 0.000005930 0.000002071 16 6 -0.000001149 -0.000001181 0.000001587 17 6 -0.000000749 -0.000001440 -0.000003078 18 6 0.000008488 0.000001708 0.000003723 19 6 0.000010450 -0.000012513 -0.000004551 20 6 0.000002685 -0.000000619 -0.000001580 21 6 0.000001924 -0.000000781 -0.000005485 22 6 0.000007962 -0.000001986 -0.000002089 23 6 -0.000003190 0.000003760 0.000003551 24 6 0.000003744 -0.000002402 0.000002410 25 6 -0.000005056 0.000004687 0.000001487 26 6 -0.000000775 -0.000002464 0.000003612 27 6 0.000002339 0.000000746 -0.000000530 28 6 -0.000018435 0.000008712 0.000009909 29 6 0.000004888 -0.000002936 -0.000003241 30 6 -0.000002990 0.000000577 0.000002780 31 6 -0.000013282 0.000009338 0.000005618 32 1 -0.000000188 -0.000000447 -0.000003448 33 1 0.000004055 0.000007677 0.000000532 34 1 0.000005681 -0.000006351 0.000002940 35 1 -0.000001416 -0.000003189 0.000004507 36 1 0.000001629 0.000001463 -0.000000152 37 1 0.000002528 -0.000001619 0.000001590 38 1 0.000003609 -0.000000596 -0.000000813 39 1 0.000000183 -0.000000536 -0.000001441 40 1 0.000000524 -0.000000243 -0.000000812 41 1 -0.000002609 -0.000001109 -0.000002380 42 1 -0.000004083 0.000000974 0.000000656 43 1 -0.000002055 0.000000900 0.000000590 44 1 -0.000000978 -0.000001147 0.000001241 45 1 0.000002584 0.000004409 0.000000498 46 1 -0.000004197 -0.000001185 -0.000001068 47 1 -0.000003110 -0.000000455 0.000000307 48 1 -0.000002138 -0.000000193 0.000001219 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019322 RMS 0.000005345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000015962 RMS 0.000003626 Search for a local minimum. Step number 33 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -4.41D-08 DEPred=-4.66D-08 R= 9.47D-01 Trust test= 9.47D-01 RLast= 2.72D-03 DXMaxT set to 1.41D-01 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00185 0.00255 0.00370 0.00521 0.00794 Eigenvalues --- 0.00871 0.00886 0.01188 0.01377 0.01594 Eigenvalues --- 0.01692 0.01818 0.01907 0.02032 0.02047 Eigenvalues --- 0.02101 0.02122 0.02133 0.02141 0.02174 Eigenvalues --- 0.02181 0.02203 0.02209 0.02217 0.02227 Eigenvalues --- 0.02234 0.02243 0.02255 0.02264 0.02395 Eigenvalues --- 0.02455 0.02568 0.03424 0.03632 0.04489 Eigenvalues --- 0.04878 0.05005 0.05114 0.05301 0.05596 Eigenvalues --- 0.05630 0.05919 0.06100 0.06547 0.06846 Eigenvalues --- 0.07904 0.08393 0.08677 0.09677 0.12535 Eigenvalues --- 0.15200 0.15592 0.15811 0.15966 0.15991 Eigenvalues --- 0.15998 0.15999 0.16004 0.16007 0.16015 Eigenvalues --- 0.16023 0.16048 0.16169 0.16642 0.17103 Eigenvalues --- 0.19026 0.19530 0.20267 0.22049 0.22283 Eigenvalues --- 0.22735 0.22987 0.23144 0.23522 0.23761 Eigenvalues --- 0.24101 0.24677 0.24807 0.24965 0.25009 Eigenvalues --- 0.25076 0.25305 0.25456 0.25984 0.26764 Eigenvalues --- 0.29005 0.29606 0.29742 0.30462 0.31091 Eigenvalues --- 0.33150 0.33360 0.34374 0.34455 0.34505 Eigenvalues --- 0.34560 0.34670 0.35008 0.35251 0.35351 Eigenvalues --- 0.35394 0.35441 0.35480 0.35511 0.35528 Eigenvalues --- 0.35792 0.35944 0.36224 0.36573 0.37067 Eigenvalues --- 0.38952 0.39751 0.41446 0.41701 0.42279 Eigenvalues --- 0.42983 0.44478 0.44826 0.45195 0.46352 Eigenvalues --- 0.46527 0.46737 0.46901 0.47155 0.47545 Eigenvalues --- 0.47906 0.48322 0.49105 0.50151 0.51396 Eigenvalues --- 0.52281 0.53138 0.53874 0.55344 0.58331 Eigenvalues --- 0.62874 0.65280 1.22348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.61851841D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.64973 -0.31833 -0.25181 -0.05780 -0.06553 RFO-DIIS coefs: 0.06931 -0.02557 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00060694 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29259 -0.00000 -0.00002 -0.00001 -0.00003 3.29256 R2 3.23583 -0.00000 -0.00001 0.00000 -0.00001 3.23582 R3 2.57104 -0.00001 0.00002 -0.00002 -0.00000 2.57104 R4 2.54751 0.00001 0.00001 0.00001 0.00002 2.54753 R5 2.66528 0.00001 -0.00002 0.00003 0.00002 2.66529 R6 1.84110 0.00000 -0.00000 0.00001 0.00000 1.84110 R7 2.56775 -0.00000 -0.00000 0.00001 0.00000 2.56776 R8 2.54969 0.00001 0.00001 0.00000 0.00001 2.54971 R9 2.73265 0.00001 -0.00000 0.00003 0.00002 2.73267 R10 2.50725 -0.00000 0.00001 -0.00001 -0.00001 2.50725 R11 2.56870 -0.00000 -0.00000 0.00000 0.00000 2.56870 R12 2.50066 -0.00000 0.00000 -0.00000 -0.00000 2.50066 R13 2.47044 -0.00000 0.00001 -0.00000 0.00001 2.47045 R14 2.60591 -0.00000 0.00001 -0.00001 -0.00000 2.60591 R15 2.20966 -0.00001 0.00001 -0.00001 -0.00000 2.20966 R16 2.04374 -0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00001 -0.00000 2.04434 R18 2.93212 -0.00001 0.00000 -0.00004 -0.00004 2.93208 R19 2.06331 0.00000 -0.00001 0.00000 -0.00001 2.06331 R20 2.06458 -0.00000 0.00000 -0.00000 0.00000 2.06459 R21 2.95494 0.00002 0.00007 0.00003 0.00010 2.95504 R22 2.87134 -0.00000 -0.00005 0.00004 -0.00000 2.87134 R23 2.88754 -0.00000 -0.00005 0.00002 -0.00003 2.88751 R24 2.83524 -0.00000 0.00000 -0.00001 -0.00001 2.83523 R25 2.06825 -0.00000 -0.00001 -0.00000 -0.00001 2.06824 R26 2.06465 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 -0.00000 0.00001 0.00000 2.06404 R28 2.06554 -0.00000 0.00001 -0.00001 0.00000 2.06555 R29 2.59907 0.00000 0.00000 0.00000 0.00001 2.59908 R30 2.04177 -0.00000 0.00000 -0.00001 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00001 2.76582 R32 2.69036 0.00000 -0.00001 0.00001 0.00000 2.69037 R33 2.65378 -0.00000 0.00001 -0.00001 0.00000 2.65378 R34 2.65255 -0.00001 0.00002 -0.00002 -0.00000 2.65255 R35 2.61430 0.00000 -0.00001 0.00001 0.00000 2.61430 R36 2.05113 -0.00000 -0.00000 -0.00000 -0.00000 2.05113 R37 2.65430 -0.00000 0.00001 -0.00002 -0.00001 2.65430 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00001 -0.00001 -0.00000 2.65179 R40 2.61695 0.00000 -0.00001 0.00001 0.00000 2.61695 R41 2.05001 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 -0.00000 0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 0.00000 0.00001 2.63757 R44 2.63649 0.00001 -0.00001 0.00003 0.00002 2.63651 R45 2.62038 -0.00000 -0.00000 -0.00001 -0.00001 2.62037 R46 2.04573 -0.00000 0.00000 -0.00001 -0.00000 2.04573 R47 2.62028 -0.00000 0.00001 -0.00002 -0.00001 2.62027 R48 2.62844 0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04796 R50 2.61751 0.00000 -0.00000 0.00000 -0.00000 2.61751 R51 2.04837 0.00000 -0.00000 0.00000 -0.00000 2.04837 A1 1.55993 -0.00000 0.00001 -0.00001 0.00000 1.55993 A2 1.85425 0.00001 -0.00004 0.00013 0.00009 1.85434 A3 1.91534 -0.00000 0.00001 -0.00002 -0.00001 1.91533 A4 2.12328 -0.00001 -0.00003 0.00001 -0.00003 2.12325 A5 2.23840 0.00001 -0.00002 0.00001 -0.00000 2.23840 A6 1.77504 -0.00000 -0.00000 0.00002 0.00001 1.77506 A7 1.77905 -0.00000 0.00001 -0.00000 0.00000 1.77905 A8 1.95394 0.00000 -0.00001 0.00001 -0.00000 1.95393 A9 2.02287 0.00001 -0.00000 -0.00001 -0.00001 2.02286 A10 2.11359 -0.00000 -0.00001 0.00001 0.00001 2.11360 A11 2.14668 -0.00001 0.00001 -0.00001 0.00000 2.14668 A12 1.93240 0.00000 -0.00001 0.00001 0.00000 1.93240 A13 2.13571 0.00001 -0.00002 0.00002 0.00001 2.13572 A14 2.21492 -0.00001 0.00002 -0.00004 -0.00001 2.21491 A15 1.96940 -0.00000 0.00000 -0.00003 -0.00003 1.96937 A16 1.87575 0.00000 0.00000 0.00001 0.00002 1.87577 A17 1.88734 -0.00000 -0.00001 0.00000 -0.00001 1.88733 A18 1.93349 -0.00000 0.00003 -0.00002 0.00001 1.93350 A19 1.90461 0.00001 -0.00002 0.00005 0.00003 1.90464 A20 1.89115 -0.00000 -0.00000 -0.00001 -0.00001 1.89114 A21 1.91628 0.00000 0.00003 -0.00004 -0.00001 1.91626 A22 1.92638 -0.00000 -0.00003 0.00004 0.00000 1.92639 A23 1.86493 0.00001 -0.00003 0.00007 0.00004 1.86498 A24 1.90182 0.00001 -0.00002 0.00001 -0.00001 1.90181 A25 1.92793 -0.00001 0.00007 -0.00011 -0.00004 1.92789 A26 1.92646 0.00000 -0.00001 0.00003 0.00001 1.92647 A27 1.94067 -0.00000 -0.00004 0.00004 -0.00000 1.94067 A28 1.92505 0.00001 -0.00010 0.00007 -0.00004 1.92502 A29 1.87954 -0.00000 -0.00002 0.00000 -0.00002 1.87952 A30 1.92352 -0.00000 0.00007 -0.00000 0.00007 1.92360 A31 1.90463 0.00000 0.00007 -0.00005 0.00002 1.90465 A32 1.88905 -0.00000 0.00002 -0.00006 -0.00003 1.88902 A33 1.92555 0.00000 -0.00001 0.00003 0.00002 1.92557 A34 1.93220 0.00000 0.00001 -0.00001 0.00000 1.93221 A35 1.93148 0.00000 0.00001 0.00001 0.00002 1.93150 A36 1.89367 -0.00000 -0.00001 -0.00001 -0.00002 1.89365 A37 1.89103 -0.00000 -0.00001 -0.00000 -0.00001 1.89102 A38 1.88873 -0.00000 -0.00000 -0.00002 -0.00002 1.88871 A39 1.98738 0.00000 0.00000 0.00000 0.00001 1.98739 A40 2.14139 -0.00001 0.00003 -0.00002 0.00001 2.14140 A41 2.15440 0.00000 -0.00004 0.00002 -0.00002 2.15438 A42 1.93214 0.00000 -0.00001 0.00001 0.00000 1.93214 A43 2.10170 -0.00000 -0.00003 -0.00001 -0.00004 2.10166 A44 2.24922 0.00000 0.00004 -0.00000 0.00003 2.24926 A45 1.99135 -0.00000 0.00001 -0.00002 -0.00001 1.99134 A46 2.08863 0.00000 -0.00001 0.00001 -0.00001 2.08863 A47 2.20318 0.00000 0.00000 0.00001 0.00001 2.20319 A48 2.11559 0.00000 0.00000 0.00001 0.00001 2.11561 A49 2.09694 -0.00000 0.00000 -0.00000 0.00000 2.09694 A50 2.07065 -0.00000 -0.00000 -0.00001 -0.00001 2.07064 A51 2.11124 0.00000 0.00000 0.00001 0.00001 2.11124 A52 2.09703 0.00000 0.00002 0.00000 0.00002 2.09705 A53 2.07486 -0.00000 -0.00002 -0.00001 -0.00003 2.07484 A54 2.09225 0.00000 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-0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00002 D98 -3.13548 0.00000 -0.00001 0.00001 -0.00000 -3.13548 D99 3.13962 -0.00000 0.00001 -0.00001 0.00000 3.13963 D100 0.00417 -0.00000 0.00000 0.00000 0.00000 0.00417 D101 -3.12478 0.00000 -0.00003 0.00015 0.00012 -3.12466 D102 0.01427 0.00000 -0.00008 0.00019 0.00011 0.01439 D103 -0.00590 -0.00000 0.00002 -0.00001 0.00001 -0.00589 D104 3.13315 0.00000 -0.00002 0.00003 0.00000 3.13315 D105 0.00870 -0.00000 0.00003 -0.00006 -0.00003 0.00867 D106 3.12430 -0.00000 0.00006 -0.00016 -0.00010 3.12420 D107 -3.10977 0.00000 -0.00003 0.00011 0.00008 -3.10969 D108 0.00583 0.00000 0.00000 0.00001 0.00001 0.00584 D109 -3.14114 0.00000 -0.00003 0.00003 -0.00000 -3.14114 D110 0.00123 0.00000 -0.00002 0.00001 -0.00001 0.00122 D111 0.00301 -0.00000 0.00001 -0.00001 0.00000 0.00301 D112 -3.13781 -0.00000 0.00002 -0.00003 -0.00001 -3.13782 D113 -3.13694 -0.00000 0.00001 -0.00002 -0.00001 -3.13695 D114 0.00011 -0.00000 0.00004 -0.00003 0.00001 0.00012 D115 0.00388 -0.00000 -0.00000 -0.00000 -0.00001 0.00388 D116 3.14093 -0.00000 0.00003 -0.00001 0.00002 3.14095 D117 -0.00402 0.00000 0.00002 0.00000 0.00003 -0.00400 D118 3.13242 -0.00000 0.00002 -0.00003 -0.00001 3.13241 D119 -3.14102 0.00000 -0.00001 0.00001 0.00000 -3.14102 D120 -0.00458 -0.00000 -0.00001 -0.00002 -0.00003 -0.00461 D121 3.11507 -0.00000 0.00000 -0.00010 -0.00010 3.11497 D122 -0.00084 -0.00000 -0.00002 -0.00001 -0.00003 -0.00087 D123 -0.02148 -0.00000 0.00001 -0.00007 -0.00006 -0.02155 D124 -3.13739 0.00000 -0.00002 0.00002 0.00001 -3.13739 Item Value Threshold Converged? Maximum Force 0.000016 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.002748 0.000006 NO RMS Displacement 0.000607 0.000004 NO Predicted change in Energy=-2.289649D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.891094 8.119523 6.735298 2 9 0 -1.791977 10.948403 2.996213 3 9 0 2.395274 9.331707 -0.055989 4 8 0 1.184444 8.321104 4.471267 5 7 0 1.088405 11.290085 4.951575 6 7 0 2.380605 11.058289 5.302035 7 7 0 2.202473 12.984169 4.100825 8 7 0 -0.465201 7.306678 6.529020 9 7 0 3.545420 3.962798 12.095383 10 6 0 2.996131 12.105675 4.768695 11 6 0 1.008295 12.429786 4.233851 12 6 0 0.044669 10.325887 5.219998 13 6 0 0.057158 9.133034 4.227836 14 6 0 -1.258141 8.307050 4.409559 15 6 0 -1.273098 7.083721 3.494111 16 6 0 -1.414262 7.885349 5.840927 17 6 0 -2.158154 7.390316 8.100255 18 6 0 -0.863466 7.021752 7.818130 19 6 0 2.793396 4.484680 11.367808 20 6 0 0.071466 6.373048 8.738587 21 6 0 -0.238712 6.214249 10.098988 22 6 0 0.646765 5.595808 10.963471 23 6 0 1.877494 5.119915 10.482106 24 6 0 2.200429 5.275617 9.125408 25 6 0 1.305050 5.894955 8.269562 26 6 0 0.174747 9.632860 2.797779 27 6 0 1.247048 9.243598 1.993578 28 6 0 1.348998 9.725530 0.697383 29 6 0 0.418646 10.595237 0.149042 30 6 0 -0.651609 10.995919 0.941908 31 6 0 -0.751038 10.512670 2.236187 32 1 0 4.063641 12.241102 4.876964 33 1 0 0.069512 12.810235 3.854019 34 1 0 1.019167 7.872710 5.320282 35 1 0 -2.098506 8.958796 4.150975 36 1 0 -2.715431 7.261497 9.016898 37 1 0 -1.179543 6.587604 10.490858 38 1 0 0.397608 5.480768 12.012856 39 1 0 3.150353 4.908168 8.751978 40 1 0 1.552837 6.009878 7.219994 41 1 0 1.996083 8.568319 2.387113 42 1 0 0.533383 10.950535 -0.868343 43 1 0 -1.405539 11.680694 0.570926 44 1 0 -0.909397 10.855135 5.177510 45 1 0 0.183635 9.948183 6.235702 46 1 0 -0.412638 6.443412 3.702209 47 1 0 -2.183905 6.499931 3.644487 48 1 0 -1.230775 7.386629 2.444735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815743 0.000000 3 F 8.691183 5.427957 0.000000 4 O 4.666528 4.235276 4.794108 0.000000 5 N 5.391711 3.498112 5.533430 3.009114 0.000000 6 N 6.203338 4.768577 5.629362 3.100509 1.358798 7 N 7.519951 4.617374 5.536853 4.787252 2.198828 8 N 2.566754 5.244351 7.459585 2.825728 4.557363 9 N 9.350807 12.652327 13.334311 9.093745 10.524260 10 C 7.376744 5.235164 5.597633 4.206382 2.082798 11 C 6.327784 3.401142 5.470332 4.119304 1.349246 12 C 3.972768 2.950595 5.860868 2.424631 1.446069 13 C 4.000846 2.869104 4.884404 1.410412 2.498026 14 C 2.847941 3.042906 5.859905 2.443404 3.833870 15 C 3.767770 3.931019 5.577957 2.919839 5.039286 16 C 1.742346 4.197305 7.167854 2.969701 4.318161 17 C 1.712323 6.232601 9.540808 5.020845 5.971811 18 C 2.547333 6.287417 8.829328 4.133249 5.499600 19 C 8.184477 11.527747 12.415929 8.054139 9.507290 20 C 3.979963 7.575035 9.565475 4.821169 6.289108 21 C 4.688242 8.676074 10.944404 6.175391 7.349912 22 C 6.063252 9.903279 11.766169 7.061519 8.292330 23 C 6.765771 10.172261 11.360402 6.845299 8.323487 24 C 6.302700 9.256719 10.039317 5.654047 7.404816 25 C 4.991022 7.933293 9.072743 4.508636 6.337460 26 C 5.214751 2.374454 3.628419 2.353881 2.867055 27 C 6.393096 3.625922 2.350938 2.644590 3.600420 28 C 7.550766 4.079922 1.348095 4.030098 4.540252 29 C 7.775752 3.621873 2.354911 4.943658 4.898542 30 C 6.844876 2.350078 3.612325 4.793965 4.380824 31 C 5.527114 1.360535 4.067926 3.680303 3.370646 32 H 8.295129 6.284628 5.965069 4.880651 3.124424 33 H 6.250579 2.769005 5.726909 4.666516 2.133924 34 H 4.165733 4.771134 5.738173 0.974269 3.437905 35 H 2.830425 2.320770 6.166982 3.359613 4.028929 36 H 2.443924 7.120021 10.617078 6.082315 6.872084 37 H 4.402319 8.692603 11.469324 6.695441 7.611870 38 H 6.755087 10.769827 12.824875 8.097048 9.169899 39 H 7.132943 9.697417 9.885247 5.816994 7.708667 40 H 4.943082 7.308703 8.042647 3.610122 5.765588 41 H 6.556877 4.514997 2.590533 2.250238 3.848162 42 H 8.806647 4.510222 2.597530 5.987422 5.856175 43 H 7.272434 2.562733 4.511866 5.762595 5.055929 44 H 3.719866 2.354932 6.374260 3.362180 2.057046 45 H 3.612140 3.924000 6.697520 2.600430 2.065985 46 H 4.260484 4.764028 5.509144 2.582218 5.225350 47 H 3.560381 4.512513 6.533097 3.917398 5.946602 48 H 4.658619 3.647645 4.815099 3.288367 5.186503 6 7 8 9 10 6 N 0.000000 7 N 2.276763 0.000000 8 N 4.866075 6.726553 0.000000 9 N 9.892035 12.128545 7.632235 0.000000 10 C 1.326778 1.359300 6.173324 10.967612 0.000000 11 C 2.214781 1.323290 5.803898 11.829226 2.083889 12 C 2.449437 3.602101 3.330034 10.000754 3.475981 13 C 3.202954 4.410186 2.983938 10.039801 4.215054 14 C 4.648258 5.826372 2.474189 10.050801 5.714662 15 C 5.693446 6.874808 3.148505 10.341187 6.713487 16 C 4.975839 6.488967 1.307306 8.893991 6.197774 17 C 6.471815 8.142585 2.311247 7.761423 7.739545 18 C 5.757461 7.666078 1.378986 6.862241 7.074024 19 C 8.954123 11.198194 6.480431 1.169302 10.083102 20 C 6.252479 8.352063 2.458020 5.398679 7.561529 21 C 7.303171 9.368520 3.740236 4.834695 8.578178 22 C 8.055852 10.203138 4.881383 3.514278 9.288334 23 C 7.896236 10.132762 5.088914 2.592982 9.093693 24 C 6.934691 9.201534 4.239342 3.514719 8.140257 25 C 6.051699 8.272890 2.855913 4.836258 7.327269 26 C 3.628906 4.128059 4.443289 11.399846 4.237869 27 C 3.940044 4.398318 5.220506 11.628234 4.353396 28 C 4.903395 4.788587 6.568878 12.959466 4.995370 29 C 5.533267 4.950315 7.231869 14.017169 5.501459 30 C 5.311208 4.698689 6.697841 13.837625 5.402025 31 C 4.416369 4.278833 5.365492 12.592224 4.795053 32 H 2.100558 2.149066 6.898423 10.995656 1.081499 33 H 3.241484 2.154226 6.142532 12.580905 3.146131 34 H 3.464356 5.386493 1.996193 8.220180 4.704320 35 H 5.078902 5.891058 3.324497 10.951142 6.019946 36 H 7.361074 9.005694 3.354864 7.717301 8.610181 37 H 7.719168 9.653321 4.089439 5.638207 8.979337 38 H 8.948527 11.052547 5.843872 3.495677 10.154781 39 H 7.093560 9.367683 4.875102 3.496879 8.227662 40 H 5.463536 7.667593 2.496320 5.650694 6.726864 41 H 3.852867 4.741217 4.980467 10.856417 4.380059 42 H 6.441848 5.622646 8.306374 15.031934 6.259047 43 H 6.091442 5.213154 7.450848 14.727220 6.097259 44 H 3.298619 3.921195 3.823014 10.733436 4.121180 45 H 2.632631 4.224999 2.735795 9.025646 3.836276 46 H 5.626610 7.055438 2.956155 9.605468 6.694649 47 H 6.660394 7.841805 3.453305 10.520449 7.714984 48 H 5.889594 6.772169 4.156186 11.299100 6.748105 11 12 13 14 15 11 C 0.000000 12 C 2.515443 0.000000 13 C 3.431220 1.551592 0.000000 14 C 4.707926 2.535710 1.563741 0.000000 15 C 5.859385 3.902158 2.551004 1.528006 0.000000 16 C 5.394756 2.910371 2.514729 1.500340 2.483965 17 C 7.097305 4.665392 4.789604 3.907897 4.700413 18 C 6.752584 4.300269 4.265592 3.664167 4.343821 19 C 10.826109 8.914638 8.948374 8.913062 9.235068 20 C 7.606207 5.292082 5.288157 4.924297 5.460535 21 C 8.636421 6.386738 6.563328 6.147247 6.741686 22 C 9.598008 7.464828 7.630753 7.343927 7.854368 23 C 9.655590 7.625692 7.650794 7.540946 7.912954 24 C 8.748180 6.738305 6.592381 6.587148 6.859018 25 C 7.686290 5.524633 5.327096 5.223770 5.555623 26 C 3.252676 2.522766 1.519446 2.531556 3.013178 27 C 3.902259 3.609272 2.533765 3.604172 3.642499 28 C 4.464940 4.745076 3.805785 4.752843 4.655774 29 C 4.516517 5.091856 4.348019 5.118537 5.136364 30 C 3.955774 4.385864 3.843178 4.429730 4.712248 31 C 3.280435 3.093729 2.554063 3.137747 3.689527 32 H 3.127992 4.465183 5.112079 6.634500 7.549281 33 H 1.081818 2.835225 3.696174 4.727575 5.892801 34 H 4.684805 2.641549 1.925440 2.490822 3.035108 35 H 4.659062 2.757707 2.164060 1.094465 2.151436 36 H 7.965858 5.605809 5.841663 4.944132 5.710788 37 H 8.835602 6.576885 6.872706 6.320195 7.014938 38 H 10.448670 8.351208 8.605899 8.278858 8.827782 39 H 9.031978 7.174387 6.919914 7.060015 7.207296 40 H 7.101324 4.990240 4.576480 4.590984 4.798046 41 H 4.392846 3.862939 2.732507 3.840381 3.757263 42 H 5.333489 6.139782 5.431495 6.168778 6.103002 43 H 4.450253 5.054945 4.690739 5.112563 5.449285 44 H 2.654725 1.091856 2.191288 2.684047 4.146044 45 H 3.293300 1.092533 2.170713 2.847250 4.224161 46 H 6.175628 4.193617 2.780479 2.165264 1.092563 47 H 6.760228 4.699651 3.506550 2.169805 1.092242 48 H 5.800673 4.238877 2.808586 2.169898 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429608 0.000000 18 C 2.226771 1.375374 0.000000 19 C 7.734038 6.605866 5.692941 0.000000 20 C 3.590387 2.532490 1.463610 4.229378 0.000000 21 C 4.722878 3.010370 2.498937 3.714161 1.404321 22 C 5.977482 4.391564 3.769255 2.450738 2.425939 23 C 6.326439 5.207149 4.269264 1.423680 2.805698 24 C 5.537554 4.951781 3.761039 2.450622 2.426205 25 C 4.153865 3.776050 2.485140 3.715262 1.403669 26 C 3.852207 6.211899 5.753234 10.334722 6.777186 27 C 4.871294 7.233364 6.581510 10.626131 7.424096 28 C 6.121921 8.517972 7.931611 11.975423 8.805237 29 C 6.565105 8.951715 8.557367 12.993808 9.577458 30 C 5.853006 8.155488 7.944893 12.765723 9.092964 31 C 4.509638 6.790902 6.584621 11.501572 7.752044 32 H 7.064647 8.522351 7.756833 10.193462 8.079830 33 H 5.513973 7.236611 7.077511 11.540860 8.080618 34 H 2.488535 4.249273 3.241555 7.155362 3.851225 35 H 2.115755 4.249765 4.327297 9.799546 5.695705 36 H 3.488412 1.080456 2.219075 6.601868 2.938297 37 H 4.833331 2.704997 2.726144 4.579910 2.163679 38 H 6.867138 5.048440 4.643346 2.673589 3.409306 39 H 6.178473 5.896274 4.631419 2.673823 3.409633 40 H 3.771325 4.056097 2.687038 4.590161 2.152319 41 H 4.901606 7.161380 6.329679 9.897712 6.990322 42 H 7.629089 10.017748 9.635421 14.022779 10.651754 43 H 6.494430 8.698538 8.632586 13.637680 9.852072 44 H 3.084581 4.701787 4.655084 9.623572 5.807965 45 H 2.639016 3.937412 3.487764 7.937205 4.365616 46 H 2.767047 4.825584 4.180733 8.536784 5.060080 47 H 2.708520 4.543932 4.408532 9.406617 5.572491 48 H 3.437515 5.731052 5.398281 10.209627 6.506593 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413022 1.404593 0.000000 24 C 2.788959 2.427935 1.403268 0.000000 25 C 2.414942 2.789260 2.413241 1.384830 0.000000 26 C 8.072516 9.121355 9.072757 7.945304 6.722346 27 C 8.779641 9.701840 9.458189 8.216861 7.113702 28 C 10.160713 11.087845 10.827364 9.568608 8.486056 29 C 10.891584 11.916300 11.784720 10.585285 9.424501 30 C 10.338616 11.457692 11.486478 10.383913 9.140179 31 C 8.975663 10.114093 10.197361 9.143262 7.870985 32 H 9.061056 9.637456 9.322455 8.368920 7.706694 33 H 9.088547 10.145221 10.312196 9.439218 8.297270 34 H 5.212368 6.096601 5.912617 4.755970 3.562513 35 H 6.809569 8.078138 8.404095 7.536023 6.159065 36 H 2.898583 4.227059 5.275241 5.302940 4.311637 37 H 1.085412 2.131296 3.391115 3.874270 3.403985 38 H 2.146110 1.084676 2.159507 3.410221 3.873919 39 H 3.873764 3.410499 2.158321 1.084816 2.147467 40 H 3.397061 3.873763 3.396883 2.142222 1.084527 41 H 8.367136 9.176623 8.799686 7.502551 6.498278 42 H 11.971253 12.987601 12.831035 11.612872 10.471661 43 H 11.046604 12.216496 12.331002 11.278615 10.004552 44 H 6.797690 7.972421 8.294471 7.509190 6.250436 45 H 5.389399 6.442783 6.649307 5.852413 4.671490 46 H 6.403244 7.386927 7.277592 6.132124 4.910394 47 H 6.747293 7.899219 8.071707 7.124733 5.824957 48 H 7.806808 8.905114 8.910593 7.801341 6.525651 26 27 28 29 30 26 C 0.000000 27 C 1.395741 0.000000 28 C 2.408135 1.386642 0.000000 29 C 2.828686 2.432179 1.386587 0.000000 30 C 2.446436 2.789541 2.382459 1.390909 0.000000 31 C 1.395180 2.379443 2.719864 2.393983 1.385127 32 H 5.123420 5.023161 5.582677 6.192585 6.266477 33 H 3.349990 4.191508 4.595307 4.330700 3.506016 34 H 3.189702 3.605305 4.991285 5.874905 5.631704 35 H 2.730051 3.991015 4.939682 5.002945 4.067123 36 H 7.256303 8.304034 9.581512 9.978734 9.132948 37 H 8.383982 9.227481 10.590196 11.205735 10.530641 38 H 10.109757 10.736217 12.122833 12.919300 12.413043 39 H 8.162685 8.251938 9.556587 10.668434 10.607206 40 H 5.880571 6.153525 7.509466 8.503545 8.314719 41 H 2.149223 1.082555 2.147800 3.406709 3.871968 42 H 3.912203 3.407865 2.148805 1.083731 2.164087 43 H 3.413180 3.872930 3.380256 2.164221 1.083952 44 H 2.886598 4.169500 5.142752 5.207374 4.245775 45 H 3.452366 4.429775 5.663976 6.125467 5.460737 46 H 3.366838 3.676278 4.785880 5.527539 5.329324 47 H 4.011907 4.693042 5.618836 5.980213 5.464959 48 H 2.673141 3.129134 3.896014 4.276209 3.952328 31 32 33 34 35 31 C 0.000000 32 H 5.756936 0.000000 33 H 2.927369 4.162139 0.000000 34 H 4.428843 5.343052 5.237455 0.000000 35 H 2.810090 7.019448 4.429680 3.502392 0.000000 36 H 7.772194 9.375038 8.074635 5.290158 5.190244 37 H 9.150374 9.537758 9.183077 5.763738 6.830898 38 H 11.055436 10.491085 10.972482 7.134302 8.951896 39 H 9.438581 8.343965 9.794093 5.010688 8.070151 40 H 7.100796 7.114920 7.731423 2.713642 5.607790 41 H 3.368969 4.895252 4.884398 3.168867 4.475415 42 H 3.388152 6.865627 5.096505 6.928786 6.007281 43 H 2.136760 6.983405 3.772312 6.552581 4.550349 44 H 2.965424 5.171299 2.555838 3.554518 2.462490 45 H 4.145887 4.707239 3.725156 2.417375 3.245480 46 H 4.338502 7.418243 6.386858 2.590582 3.061161 47 H 4.487593 8.573907 6.703860 3.866844 2.511940 48 H 3.169506 7.583699 5.752594 3.683379 2.477079 36 37 38 39 40 36 H 0.000000 37 H 2.232855 0.000000 38 H 4.673090 2.455396 0.000000 39 H 6.325801 4.959053 4.305671 0.000000 40 H 4.797241 4.300955 4.958431 2.472407 0.000000 41 H 8.237730 8.926282 10.234404 7.432399 5.486240 42 H 11.040009 12.288235 13.995073 11.658014 9.532606 43 H 9.621827 11.153281 13.138043 11.556507 9.226063 44 H 5.560296 6.820298 8.792840 8.038955 5.806104 45 H 4.833003 5.590894 7.306099 6.366695 4.284133 46 H 5.849618 6.833351 8.405357 6.368048 4.052882 47 H 5.452091 6.920204 8.816604 7.554765 5.194963 48 H 6.738931 8.085862 9.891050 8.069595 5.696230 41 42 43 44 45 41 H 0.000000 42 H 4.290971 0.000000 43 H 4.955445 2.522706 0.000000 44 H 4.632241 6.216354 4.706200 0.000000 45 H 4.472207 7.182931 6.133250 1.771172 0.000000 46 H 3.470828 6.488380 6.182225 4.678310 4.365496 47 H 4.830271 6.896171 6.073955 4.789816 4.920375 48 H 3.436906 5.175922 4.688357 4.427401 4.788899 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770338 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417566 0.0696922 0.0646163 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8118409523 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.001023 0.000204 -0.000076 Rot= 1.000000 -0.000004 -0.000012 0.000024 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 567. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2346 81. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3055 766. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906351 A.U. after 7 cycles NFock= 7 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 -0.000004504 -0.000006729 -0.000001063 2 9 0.000002759 -0.000004136 -0.000000761 3 9 0.000001319 -0.000001718 -0.000004559 4 8 0.000001375 0.000001754 -0.000001659 5 7 0.000003696 0.000012393 0.000000777 6 7 0.000007042 -0.000003832 0.000007527 7 7 -0.000000431 0.000006162 -0.000005296 8 7 -0.000005507 -0.000001902 -0.000002624 9 7 -0.000000686 0.000001748 0.000000046 10 6 -0.000014716 -0.000009534 -0.000005067 11 6 0.000002202 0.000000150 0.000010749 12 6 0.000006734 -0.000004678 -0.000004481 13 6 -0.000014289 -0.000006706 -0.000003372 14 6 0.000006462 0.000010213 0.000006579 15 6 0.000001137 -0.000000336 0.000002543 16 6 0.000009746 0.000000688 0.000000936 17 6 0.000001373 0.000008552 0.000001897 18 6 0.000003920 -0.000006796 -0.000000000 19 6 0.000010567 -0.000006963 -0.000007004 20 6 0.000001578 -0.000000583 -0.000001026 21 6 0.000002562 -0.000001035 -0.000002870 22 6 0.000005385 -0.000000872 -0.000002804 23 6 -0.000001622 0.000001547 0.000003165 24 6 0.000001825 -0.000001394 0.000001926 25 6 -0.000002670 0.000002429 0.000001093 26 6 0.000003378 -0.000005334 -0.000003640 27 6 -0.000001504 0.000000815 0.000000882 28 6 -0.000010327 0.000004562 0.000002670 29 6 0.000001362 -0.000003315 -0.000002369 30 6 0.000000330 -0.000000216 0.000003029 31 6 -0.000010509 0.000006451 0.000010900 32 1 -0.000000558 -0.000000255 -0.000002521 33 1 0.000003749 0.000003631 -0.000005494 34 1 -0.000003136 -0.000002125 -0.000003759 35 1 -0.000002674 -0.000000770 0.000000155 36 1 0.000003187 0.000002531 0.000002367 37 1 0.000002520 -0.000000082 0.000001142 38 1 0.000003747 -0.000000792 -0.000000559 39 1 0.000000555 -0.000000612 -0.000001408 40 1 0.000000296 0.000000209 -0.000001567 41 1 -0.000002256 -0.000000938 -0.000000290 42 1 -0.000002975 0.000000907 0.000000581 43 1 -0.000002607 0.000000897 0.000001586 44 1 -0.000003403 0.000001293 -0.000000648 45 1 0.000002034 0.000002921 0.000000154 46 1 -0.000001890 -0.000000479 0.000000071 47 1 -0.000002888 0.000000180 0.000001543 48 1 -0.000001688 0.000002102 0.000002523 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014716 RMS 0.000004398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010787 RMS 0.000002729 Search for a local minimum. Step number 34 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -2.39D-08 DEPred=-2.29D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.65D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 ITU= -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00160 0.00236 0.00370 0.00508 0.00787 Eigenvalues --- 0.00803 0.00884 0.01210 0.01375 0.01587 Eigenvalues --- 0.01714 0.01818 0.01914 0.02033 0.02047 Eigenvalues --- 0.02093 0.02122 0.02133 0.02141 0.02174 Eigenvalues --- 0.02181 0.02204 0.02209 0.02217 0.02228 Eigenvalues --- 0.02238 0.02244 0.02255 0.02264 0.02399 Eigenvalues --- 0.02456 0.02648 0.03560 0.04042 0.04499 Eigenvalues --- 0.04802 0.05007 0.05098 0.05293 0.05590 Eigenvalues --- 0.05631 0.06025 0.06164 0.06716 0.06848 Eigenvalues --- 0.07884 0.08463 0.08634 0.09653 0.12416 Eigenvalues --- 0.15084 0.15555 0.15870 0.15961 0.15985 Eigenvalues --- 0.15998 0.15998 0.16002 0.16006 0.16015 Eigenvalues --- 0.16028 0.16078 0.16184 0.16587 0.17280 Eigenvalues --- 0.19038 0.19517 0.20283 0.22048 0.22277 Eigenvalues --- 0.22804 0.22954 0.23093 0.23528 0.23787 Eigenvalues --- 0.24174 0.24742 0.24863 0.24977 0.25017 Eigenvalues --- 0.25089 0.25366 0.25373 0.26000 0.26710 Eigenvalues --- 0.29420 0.29754 0.29985 0.30594 0.31118 Eigenvalues --- 0.32935 0.33432 0.34377 0.34477 0.34509 Eigenvalues --- 0.34561 0.34673 0.35047 0.35264 0.35384 Eigenvalues --- 0.35397 0.35443 0.35489 0.35527 0.35593 Eigenvalues --- 0.35788 0.35948 0.36294 0.36652 0.37247 Eigenvalues --- 0.38929 0.39710 0.41445 0.41657 0.42285 Eigenvalues --- 0.42959 0.44696 0.45002 0.45196 0.46026 Eigenvalues --- 0.46524 0.46733 0.46902 0.47154 0.47539 Eigenvalues --- 0.47933 0.48459 0.49088 0.50286 0.51277 Eigenvalues --- 0.52209 0.53171 0.53906 0.55251 0.58294 Eigenvalues --- 0.62931 0.65045 1.22357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-7.58867030D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.43227 -0.38801 -0.03503 -0.00924 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00024366 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 -0.00001 0.00000 -0.00001 3.29254 R2 3.23582 -0.00000 -0.00000 -0.00000 -0.00001 3.23582 R3 2.57104 -0.00001 0.00000 -0.00001 -0.00001 2.57102 R4 2.54753 0.00001 0.00001 0.00002 0.00002 2.54755 R5 2.66529 -0.00000 0.00001 -0.00001 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 0.00000 1.84110 R7 2.56776 -0.00000 0.00000 0.00000 0.00000 2.56776 R8 2.54971 0.00000 0.00001 -0.00000 0.00001 2.54971 R9 2.73267 0.00001 0.00001 0.00001 0.00002 2.73270 R10 2.50725 -0.00000 -0.00000 -0.00001 -0.00001 2.50724 R11 2.56870 0.00000 0.00000 0.00000 0.00000 2.56870 R12 2.50066 -0.00001 -0.00000 -0.00000 -0.00000 2.50065 R13 2.47045 -0.00000 0.00000 -0.00001 -0.00000 2.47045 R14 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 -0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 -0.00000 -0.00000 0.00000 -0.00000 2.04434 R18 2.93208 0.00001 -0.00002 0.00002 0.00001 2.93209 R19 2.06331 0.00000 -0.00000 0.00001 0.00000 2.06331 R20 2.06459 -0.00000 0.00000 -0.00000 0.00000 2.06459 R21 2.95504 -0.00001 0.00005 -0.00005 0.00000 2.95504 R22 2.87134 -0.00001 -0.00000 -0.00002 -0.00003 2.87131 R23 2.88751 -0.00000 -0.00001 -0.00000 -0.00002 2.88750 R24 2.83523 -0.00000 -0.00000 -0.00001 -0.00001 2.83522 R25 2.06824 0.00000 -0.00000 0.00000 -0.00000 2.06823 R26 2.06464 0.00000 -0.00000 0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59908 0.00000 0.00000 0.00000 0.00001 2.59909 R30 2.04177 -0.00000 -0.00000 0.00000 -0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 0.00000 2.65378 R34 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65255 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 -0.00000 -0.00000 -0.00000 2.05113 R37 2.65430 -0.00000 -0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 -0.00000 0.00000 0.00000 2.04946 R43 2.63757 -0.00000 0.00000 -0.00001 -0.00000 2.63756 R44 2.63651 -0.00000 0.00001 -0.00000 0.00000 2.63651 R45 2.62037 -0.00000 -0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 -0.00000 0.00000 0.00000 2.04573 R47 2.62027 -0.00000 -0.00000 -0.00001 -0.00001 2.62026 R48 2.62844 0.00000 0.00000 0.00001 0.00001 2.62844 R49 2.04796 -0.00000 -0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 -0.00000 0.00000 0.00000 2.61751 R51 2.04837 0.00000 -0.00000 0.00000 0.00000 2.04837 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85434 -0.00000 0.00004 -0.00004 0.00000 1.85435 A3 1.91533 0.00000 -0.00001 0.00001 -0.00000 1.91533 A4 2.12325 -0.00001 -0.00001 -0.00002 -0.00003 2.12322 A5 2.23840 0.00001 -0.00000 0.00002 0.00001 2.23841 A6 1.77506 -0.00001 0.00001 -0.00002 -0.00001 1.77504 A7 1.77905 -0.00001 0.00000 -0.00002 -0.00001 1.77904 A8 1.95393 0.00000 -0.00000 0.00000 -0.00000 1.95393 A9 2.02286 0.00001 -0.00000 0.00002 0.00002 2.02288 A10 2.11360 -0.00000 0.00000 -0.00001 -0.00001 2.11359 A11 2.14668 -0.00001 0.00000 -0.00001 -0.00001 2.14667 A12 1.93240 0.00000 0.00000 0.00000 0.00000 1.93240 A13 2.13572 0.00001 0.00000 0.00004 0.00004 2.13576 A14 2.21491 -0.00001 -0.00000 -0.00004 -0.00005 2.21486 A15 1.96937 0.00001 -0.00001 0.00006 0.00005 1.96942 A16 1.87577 -0.00000 0.00001 -0.00000 0.00000 1.87577 A17 1.88733 -0.00001 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1.93150 A36 1.89365 -0.00000 -0.00001 0.00000 -0.00001 1.89364 A37 1.89102 0.00000 -0.00000 0.00000 -0.00000 1.89102 A38 1.88871 0.00000 -0.00001 0.00000 -0.00000 1.88870 A39 1.98739 0.00000 0.00000 0.00000 0.00001 1.98740 A40 2.14140 -0.00000 0.00001 -0.00000 0.00000 2.14140 A41 2.15438 0.00000 -0.00001 -0.00000 -0.00001 2.15437 A42 1.93214 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10166 -0.00000 -0.00002 0.00000 -0.00002 2.10165 A44 2.24926 -0.00000 0.00002 -0.00000 0.00001 2.24927 A45 1.99134 -0.00000 -0.00000 -0.00000 -0.00001 1.99133 A46 2.08863 -0.00000 -0.00000 -0.00000 -0.00000 2.08862 A47 2.20319 0.00000 0.00001 0.00000 0.00001 2.20320 A48 2.11561 0.00000 0.00001 0.00001 0.00001 2.11562 A49 2.09694 -0.00000 0.00000 -0.00001 -0.00001 2.09694 A50 2.07064 -0.00000 -0.00001 -0.00000 -0.00001 2.07063 A51 2.11124 0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09705 0.00000 0.00001 0.00000 0.00001 2.09706 A53 2.07484 -0.00000 -0.00001 -0.00000 -0.00002 2.07482 A54 2.09225 0.00000 0.00000 0.00000 0.00000 2.09225 A55 2.10011 -0.00000 -0.00000 -0.00000 -0.00000 2.10010 A56 2.09081 -0.00000 0.00000 -0.00000 0.00000 2.09081 A57 2.09632 0.00000 0.00000 0.00000 0.00001 2.09633 A58 2.09778 -0.00000 -0.00000 0.00000 0.00000 2.09778 A59 2.08907 -0.00000 -0.00000 -0.00000 -0.00001 2.08907 A60 2.09247 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 0.00000 2.09064 A62 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A63 2.11068 0.00000 0.00000 0.00000 0.00001 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09181 -0.00000 -0.00001 -0.00000 -0.00001 2.09181 A66 2.10598 0.00000 -0.00000 -0.00000 -0.00001 2.10597 A67 2.13522 -0.00001 0.00001 -0.00002 -0.00000 2.13522 A68 2.04175 0.00001 -0.00001 0.00002 0.00001 2.04176 A69 2.09227 -0.00000 -0.00000 -0.00001 -0.00001 2.09226 A70 2.08988 -0.00000 0.00001 -0.00000 0.00000 2.08989 A71 2.10103 0.00000 -0.00001 0.00001 0.00000 2.10104 A72 2.06908 0.00000 -0.00001 -0.00000 -0.00001 2.06908 A73 2.07485 -0.00000 -0.00000 0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00001 0.00000 0.00001 2.13926 A75 2.06184 -0.00000 -0.00000 -0.00000 -0.00001 2.06183 A76 2.10116 0.00000 0.00001 0.00000 0.00001 2.10117 A77 2.12018 0.00000 -0.00000 -0.00000 -0.00000 2.12017 A78 2.07988 0.00000 -0.00000 0.00001 0.00001 2.07989 A79 2.12009 -0.00000 -0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00001 -0.00001 2.08320 A81 2.07692 -0.00000 0.00000 0.00001 0.00001 2.07693 A82 2.05462 0.00001 -0.00001 0.00001 0.00001 2.05463 A83 2.15136 -0.00000 0.00001 -0.00002 -0.00002 2.15135 A84 3.14140 -0.00001 0.00001 -0.00010 -0.00009 3.14131 A85 3.14181 -0.00000 -0.00002 -0.00001 -0.00004 3.14177 D1 0.00017 0.00000 -0.00007 0.00016 0.00010 0.00026 D2 3.13693 0.00000 0.00000 0.00016 0.00016 3.13709 D3 0.00475 -0.00001 0.00007 -0.00017 -0.00011 0.00465 D4 -3.12149 -0.00000 0.00002 -0.00012 -0.00010 -3.12159 D5 1.23284 0.00000 0.00005 0.00026 0.00031 1.23315 D6 -0.86401 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0.00004 0.00004 0.00008 3.09254 D61 -1.09431 0.00000 0.00003 0.00005 0.00008 -1.09423 D62 0.99979 0.00000 0.00003 0.00004 0.00007 0.99986 D63 2.28037 0.00000 -0.00038 0.00001 -0.00037 2.27999 D64 -0.86652 0.00000 -0.00030 0.00000 -0.00030 -0.86682 D65 -1.85337 0.00000 -0.00037 -0.00004 -0.00041 -1.85379 D66 1.28293 -0.00000 -0.00030 -0.00004 -0.00034 1.28259 D67 0.22831 -0.00000 -0.00035 -0.00004 -0.00039 0.22791 D68 -2.91858 -0.00000 -0.00027 -0.00005 -0.00032 -2.91890 D69 -0.00868 0.00000 -0.00006 0.00016 0.00010 -0.00858 D70 3.14063 0.00000 -0.00003 0.00007 0.00004 3.14067 D71 3.11591 0.00000 0.00000 0.00009 0.00009 3.11600 D72 -0.01797 0.00000 0.00003 0.00000 0.00003 -0.01793 D73 3.00528 0.00000 0.00032 0.00002 0.00034 3.00562 D74 -0.13644 0.00000 0.00032 0.00004 0.00035 -0.13608 D75 -0.14442 0.00000 0.00029 0.00012 0.00041 -0.14402 D76 2.99705 0.00000 0.00029 0.00013 0.00042 2.99746 D77 3.13735 -0.00000 0.00001 0.00000 0.00002 3.13736 D78 -0.01559 -0.00000 0.00004 -0.00000 0.00004 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D97 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13548 -0.00000 -0.00000 -0.00001 -0.00001 -3.13549 D99 3.13963 -0.00000 0.00000 -0.00000 0.00000 3.13963 D100 0.00417 -0.00000 0.00000 -0.00001 -0.00001 0.00416 D101 -3.12466 0.00000 0.00005 0.00005 0.00010 -3.12456 D102 0.01439 0.00000 0.00004 0.00006 0.00010 0.01449 D103 -0.00589 -0.00000 0.00001 -0.00000 0.00001 -0.00589 D104 3.13315 0.00000 0.00000 0.00001 0.00001 3.13317 D105 0.00867 -0.00000 -0.00001 -0.00009 -0.00010 0.00857 D106 3.12420 -0.00000 -0.00004 -0.00006 -0.00010 3.12410 D107 -3.10969 -0.00000 0.00003 -0.00004 -0.00001 -3.10969 D108 0.00584 -0.00000 0.00000 -0.00001 -0.00000 0.00584 D109 -3.14114 0.00000 -0.00000 0.00000 -0.00000 -3.14114 D110 0.00122 0.00000 -0.00001 0.00001 0.00000 0.00122 D111 0.00301 -0.00000 0.00000 -0.00001 -0.00001 0.00301 D112 -3.13782 0.00000 -0.00000 -0.00000 -0.00000 -3.13782 D113 -3.13695 -0.00000 -0.00001 0.00000 -0.00001 -3.13696 D114 0.00012 -0.00000 0.00001 -0.00001 -0.00000 0.00012 D115 0.00388 -0.00000 -0.00000 -0.00000 -0.00001 0.00387 D116 3.14095 -0.00000 0.00001 -0.00001 -0.00000 3.14095 D117 -0.00400 -0.00000 0.00001 -0.00000 0.00001 -0.00399 D118 3.13241 0.00000 -0.00000 0.00001 0.00001 3.13242 D119 -3.14102 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 -0.00461 0.00000 -0.00001 0.00002 0.00000 -0.00461 D121 3.11497 0.00000 -0.00004 0.00004 -0.00000 3.11497 D122 -0.00087 0.00000 -0.00001 0.00001 -0.00000 -0.00087 D123 -0.02155 0.00000 -0.00003 0.00002 -0.00000 -0.02155 D124 -3.13739 -0.00000 0.00000 -0.00001 -0.00000 -3.13739 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.001678 0.000006 NO RMS Displacement 0.000244 0.000004 NO Predicted change in Energy=-8.514635D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890938 8.119989 6.735508 2 9 0 -1.792210 10.948162 2.995975 3 9 0 2.395565 9.331877 -0.055740 4 8 0 1.184365 8.321226 4.471338 5 7 0 1.088219 11.290215 4.951605 6 7 0 2.380355 11.058419 5.302311 7 7 0 2.202511 12.984057 4.100651 8 7 0 -0.465270 7.306537 6.528990 9 7 0 3.545396 3.962473 12.095223 10 6 0 2.996010 12.105648 4.768823 11 6 0 1.008287 12.429759 4.233605 12 6 0 0.044445 10.326007 5.219914 13 6 0 0.057042 9.133080 4.227837 14 6 0 -1.258200 8.307007 4.409588 15 6 0 -1.273011 7.083627 3.494220 16 6 0 -1.414279 7.885386 5.840977 17 6 0 -2.157954 7.390858 8.100478 18 6 0 -0.863416 7.021871 7.818196 19 6 0 2.793428 4.484394 11.367619 20 6 0 0.071496 6.373055 8.738592 21 6 0 -0.238668 6.214131 10.098981 22 6 0 0.646810 5.595600 10.963401 23 6 0 1.877527 5.119731 10.481988 24 6 0 2.200448 5.275554 9.125301 25 6 0 1.305070 5.894985 8.269520 26 6 0 0.174672 9.632818 2.797767 27 6 0 1.247102 9.243658 1.993694 28 6 0 1.349153 9.725604 0.697514 29 6 0 0.418788 10.595221 0.149062 30 6 0 -0.651603 10.995791 0.941808 31 6 0 -0.751143 10.512537 2.236077 32 1 0 4.063509 12.241044 4.877228 33 1 0 0.069605 12.810214 3.853526 34 1 0 1.018971 7.872654 5.320237 35 1 0 -2.098620 8.958657 4.150948 36 1 0 -2.715114 7.262385 9.017240 37 1 0 -1.179495 6.587436 10.490905 38 1 0 0.397653 5.480461 12.012774 39 1 0 3.150362 4.908128 8.751824 40 1 0 1.552858 6.010008 7.219963 41 1 0 1.996155 8.568446 2.387312 42 1 0 0.533606 10.950537 -0.868306 43 1 0 -1.405559 11.680488 0.570737 44 1 0 -0.909623 10.855243 5.177275 45 1 0 0.183294 9.948392 6.235669 46 1 0 -0.412540 6.443365 3.702421 47 1 0 -2.183801 6.499795 3.644549 48 1 0 -1.230618 7.386478 2.444830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815587 0.000000 3 F 8.691193 5.427965 0.000000 4 O 4.666375 4.235268 4.794044 0.000000 5 N 5.391320 3.498337 5.533330 3.009119 0.000000 6 N 6.202818 4.768820 5.629377 3.100505 1.358800 7 N 7.519631 4.617681 5.536360 4.787069 2.198834 8 N 2.566752 5.244464 7.459561 2.825743 4.557539 9 N 9.350822 12.652518 13.334111 9.093779 10.524485 10 C 7.376278 5.235438 5.597387 4.206234 2.082788 11 C 6.327527 3.401417 5.469908 4.119170 1.349250 12 C 3.972407 2.950642 5.860767 2.424650 1.446081 13 C 4.000669 2.869101 4.884388 1.410411 2.498079 14 C 2.847932 3.042888 5.859992 2.443386 3.833926 15 C 3.767982 3.930961 5.578109 2.919779 5.039322 16 C 1.742339 4.197317 7.167881 2.969649 4.318141 17 C 1.712320 6.232507 9.540754 5.020691 5.971434 18 C 2.547336 6.287467 8.829266 4.133181 5.499543 19 C 8.184498 11.527914 12.415697 8.054133 9.507479 20 C 3.979968 7.575135 9.565365 4.821131 6.289154 21 C 4.688260 8.676246 10.944309 6.175374 7.350016 22 C 6.063273 9.903465 11.766027 7.061507 8.292477 23 C 6.765790 10.172413 11.360205 6.845287 8.323642 24 C 6.302708 9.256805 10.039091 5.654017 7.404927 25 C 4.991023 7.933349 9.072561 4.508592 6.337514 26 C 5.214635 2.374456 3.628421 2.353847 2.867150 27 C 6.393029 3.625924 2.350942 2.644530 3.600400 28 C 7.550745 4.079918 1.348106 4.030035 4.540197 29 C 7.775753 3.621877 2.354916 4.943605 4.898527 30 C 6.844840 2.350076 3.612333 4.793920 4.380884 31 C 5.527015 1.360528 4.067942 3.680276 3.370776 32 H 8.294615 6.284911 5.964853 4.880491 3.124414 33 H 6.250508 2.769294 5.726367 4.666411 2.133951 34 H 4.165520 4.771131 5.738072 0.974270 3.438082 35 H 2.830385 2.320772 6.167108 3.359607 4.029039 36 H 2.443911 7.119855 10.617006 6.082130 6.871546 37 H 4.402359 8.692833 11.469296 6.695450 7.611997 38 H 6.755107 10.770048 12.824746 8.097044 9.170073 39 H 7.132943 9.697465 9.884962 5.816953 7.708769 40 H 4.943080 7.308688 8.042439 3.610049 5.765581 41 H 6.556798 4.515001 2.590533 2.250175 3.848113 42 H 8.806673 4.510221 2.597540 5.987367 5.856137 43 H 7.272408 2.562729 4.511873 5.762555 5.056011 44 H 3.719586 2.354924 6.374116 3.362198 2.057061 45 H 3.611620 3.924000 6.697467 2.600514 2.065962 46 H 4.260650 4.764006 5.509332 2.582190 5.225389 47 H 3.560772 4.512423 6.533255 3.917363 5.946649 48 H 4.658822 3.647567 4.815250 3.288257 5.186530 6 7 8 9 10 6 N 0.000000 7 N 2.276774 0.000000 8 N 4.866101 6.726672 0.000000 9 N 9.892089 12.128705 7.632245 0.000000 10 C 1.326774 1.359300 6.173339 10.967646 0.000000 11 C 2.214786 1.323289 5.804099 11.829492 2.083878 12 C 2.449427 3.602115 3.330268 10.001054 3.475966 13 C 3.203000 4.410129 2.984020 10.039898 4.215016 14 C 4.648257 5.826385 2.474175 10.050796 5.714632 15 C 5.693439 6.874743 3.148328 10.340982 6.713408 16 C 4.975695 6.488941 1.307305 8.893999 6.197643 17 C 6.471243 8.142245 2.311247 7.761444 7.739025 18 C 5.757207 7.666010 1.378987 6.862252 7.073798 19 C 8.954127 11.198316 6.480427 1.169301 10.083088 20 C 6.252319 8.352070 2.458017 5.398690 7.561380 21 C 7.303044 9.368630 3.740259 4.834675 8.578094 22 C 8.055775 10.203276 4.881396 3.514246 9.288286 23 C 7.896195 10.132852 5.088911 2.592983 9.093640 24 C 6.934634 9.201529 4.239313 3.514755 8.140148 25 C 6.051580 8.272836 2.855876 4.836286 7.327107 26 C 3.629065 4.128007 4.443325 11.399881 4.237912 27 C 3.940122 4.398030 5.220495 11.628154 4.353275 28 C 4.903461 4.788224 6.568876 12.959357 4.995228 29 C 5.533377 4.950077 7.231907 14.017124 5.501422 30 C 5.311373 4.698666 6.697905 13.837667 5.402121 31 C 4.416566 4.278916 5.365563 12.592313 4.795201 32 H 2.100550 2.149059 6.898371 10.995573 1.081499 33 H 3.241501 2.154200 6.142854 12.581304 3.146112 34 H 3.464503 5.386520 1.996133 8.220266 4.704357 35 H 5.078962 5.891189 3.324517 10.951177 6.020015 36 H 7.360324 9.005188 3.354867 7.717343 8.609482 37 H 7.719050 9.653501 4.089498 5.638161 8.979294 38 H 8.948466 11.052744 5.843892 3.495622 10.154772 39 H 7.093527 9.367628 4.875054 3.496946 8.227540 40 H 5.463387 7.667433 2.496252 5.650731 6.726634 41 H 3.852894 4.740859 4.980414 10.856273 4.379852 42 H 6.441943 5.622365 8.306412 15.031866 6.258989 43 H 6.091626 5.213230 7.450931 14.727305 6.097417 44 H 3.298616 3.921268 3.823336 10.733847 4.121202 45 H 2.632564 4.225021 2.736068 9.026036 3.836243 46 H 5.626600 7.055334 2.955899 9.605165 6.694541 47 H 6.660386 7.841774 3.453141 10.520247 7.714922 48 H 5.889607 6.772077 4.156021 11.298858 6.748029 11 12 13 14 15 11 C 0.000000 12 C 2.515466 0.000000 13 C 3.431179 1.551596 0.000000 14 C 4.707973 2.535719 1.563742 0.000000 15 C 5.859363 3.902146 2.550979 1.527998 0.000000 16 C 5.394794 2.910365 2.514706 1.500333 2.483957 17 C 7.097064 4.665116 4.789457 3.907884 4.700546 18 C 6.752615 4.300301 4.265574 3.664155 4.343771 19 C 10.826343 8.914910 8.948440 8.913038 9.234845 20 C 7.606323 5.292226 5.288182 4.924281 5.460408 21 C 8.636641 6.386938 6.563387 6.147257 6.741570 22 C 9.598258 7.465067 7.630820 7.343926 7.854209 23 C 9.655795 7.625937 7.650853 7.540925 7.912755 24 C 8.748291 6.738506 6.592409 6.587101 6.858799 25 C 7.686349 5.524783 5.327104 5.223723 5.555436 26 C 3.252602 2.522749 1.519432 2.531573 3.013173 27 C 3.901983 3.609205 2.533745 3.604219 3.642566 28 C 4.464592 4.744982 3.805761 4.752915 4.655894 29 C 4.516251 5.091772 4.348001 5.118622 5.136493 30 C 3.955683 4.385806 3.843157 4.429788 4.712323 31 C 3.280465 3.093710 2.554050 3.137773 3.689539 32 H 3.127979 4.465163 5.112038 6.634450 7.549180 33 H 1.081817 2.835302 3.696157 4.727699 5.892837 34 H 4.684879 2.641724 1.925441 2.490673 3.034812 35 H 4.659212 2.757728 2.164073 1.094463 2.151432 36 H 7.965465 5.605411 5.841467 4.944117 5.710987 37 H 8.835889 6.577103 6.872798 6.320248 7.014882 38 H 10.448976 8.351468 8.605980 8.278868 8.827629 39 H 9.032039 7.174574 6.919921 7.059944 7.207040 40 H 7.101274 4.990326 4.576447 4.590910 4.797849 41 H 4.392541 3.862878 2.732491 3.840413 3.757310 42 H 5.333190 6.139686 5.431476 6.168872 6.103154 43 H 4.450243 5.054897 4.690722 5.112619 5.449354 44 H 2.654805 1.091858 2.191283 2.684093 4.146061 45 H 3.293335 1.092533 2.170729 2.847212 4.224127 46 H 6.175582 4.193629 2.780492 2.165268 1.092562 47 H 6.760243 4.699654 3.506535 2.169801 1.092244 48 H 5.800612 4.238834 2.808523 2.169887 1.093039 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226769 1.375378 0.000000 19 C 7.734036 6.605900 5.692952 0.000000 20 C 3.590383 2.532501 1.463610 4.229389 0.000000 21 C 4.722897 3.010376 2.498947 3.714166 1.404321 22 C 5.977494 4.391580 3.769264 2.450742 2.425942 23 C 6.326438 5.207179 4.269273 1.423681 2.805708 24 C 5.537532 4.951811 3.761038 2.450622 2.426208 25 C 4.153839 3.776075 2.485135 3.715265 1.403667 26 C 3.852196 6.211785 5.753205 10.334724 6.777175 27 C 4.871287 7.233263 6.581447 10.626015 7.424020 28 C 6.121942 8.517906 7.931566 11.975281 8.805165 29 C 6.565153 8.951679 8.557364 12.993735 9.577438 30 C 5.853047 8.155440 7.944911 12.765738 9.092987 31 C 4.509654 6.790817 6.584634 11.501633 7.752081 32 H 7.064470 8.521752 7.756523 10.193326 8.079579 33 H 5.514146 7.236577 7.077715 11.541234 8.080897 34 H 2.488381 4.249085 3.241452 7.155406 3.851189 35 H 2.115758 4.249741 4.327305 9.799566 5.695720 36 H 3.488402 1.080456 2.219086 6.601935 2.938324 37 H 4.833387 2.704997 2.726173 4.579904 2.163686 38 H 6.867157 5.048445 4.643353 2.673595 3.409306 39 H 6.178433 5.896305 4.631412 2.673824 3.409633 40 H 3.771279 4.056128 2.687029 4.590159 2.152317 41 H 4.901575 7.161257 6.329576 9.897527 6.990194 42 H 7.629147 10.017729 9.635424 14.022684 10.651731 43 H 6.494483 8.698508 8.632630 13.637739 9.852127 44 H 3.084677 4.701639 4.655248 9.623962 5.808234 45 H 2.638942 3.936996 3.487767 7.937568 4.365794 46 H 2.767006 4.825673 4.180617 8.536455 5.059867 47 H 2.708564 4.544223 4.408549 9.406405 5.572406 48 H 3.437507 5.731172 5.398225 10.209368 6.506456 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413024 1.404591 0.000000 24 C 2.788954 2.427927 1.403267 0.000000 25 C 2.414934 2.789252 2.413243 1.384831 0.000000 26 C 8.072546 9.121383 9.072757 7.945263 6.722297 27 C 8.779592 9.701769 9.458084 8.216723 7.113576 28 C 10.160670 11.087771 10.827243 9.568451 8.485922 29 C 10.891606 11.916297 11.784662 10.585180 9.424413 30 C 10.338696 11.457761 11.486498 10.383876 9.140140 31 C 8.975756 10.114185 10.197417 9.143265 7.870974 32 H 9.060856 9.637285 9.322282 8.368702 7.706433 33 H 9.088952 10.145646 10.312546 9.439449 8.297455 34 H 5.212365 6.096620 5.912645 4.755978 3.562485 35 H 6.809621 8.078184 8.404116 7.536008 6.159044 36 H 2.898584 4.227085 5.275302 5.303011 4.311698 37 H 1.085411 2.131286 3.391109 3.874264 3.403983 38 H 2.146108 1.084676 2.159505 3.410214 3.873911 39 H 3.873757 3.410493 2.158321 1.084815 2.147465 40 H 3.397054 3.873756 3.396882 2.142221 1.084528 41 H 8.367023 9.176483 8.799516 7.502358 6.498105 42 H 11.971271 12.987588 12.830962 11.612751 10.471563 43 H 11.046726 12.216610 12.331062 11.278610 10.004540 44 H 6.798036 7.972802 8.294834 7.509486 6.250680 45 H 5.389614 6.443066 6.649633 5.852717 4.671728 46 H 6.403027 7.386661 7.277289 6.131812 4.910122 47 H 6.747210 7.899083 8.071526 7.124538 5.824807 48 H 7.806689 8.904944 8.910366 7.801084 6.525433 26 27 28 29 30 26 C 0.000000 27 C 1.395739 0.000000 28 C 2.408128 1.386640 0.000000 29 C 2.828683 2.432179 1.386583 0.000000 30 C 2.446429 2.789537 2.382452 1.390913 0.000000 31 C 1.395182 2.379451 2.719868 2.393993 1.385127 32 H 5.123481 5.023071 5.582579 6.192599 6.266616 33 H 3.349852 4.191157 4.594831 4.330262 3.505763 34 H 3.189651 3.605216 4.991194 5.874831 5.631647 35 H 2.730101 3.991094 4.939793 5.003077 4.067230 36 H 7.256146 8.303903 9.581417 9.978663 9.132853 37 H 8.384062 9.227486 10.590216 11.205827 10.530790 38 H 10.109805 10.736163 12.122777 12.919322 12.413143 39 H 8.162611 8.251760 9.556377 10.668272 10.607117 40 H 5.880473 6.153362 7.509294 8.503407 8.314621 41 H 2.149224 1.082556 2.147800 3.406709 3.871965 42 H 3.912200 3.407867 2.148806 1.083730 2.164089 43 H 3.413173 3.872927 3.380249 2.164222 1.083953 44 H 2.886534 4.169396 5.142608 5.207227 4.245647 45 H 3.452366 4.429751 5.663923 6.125408 5.460684 46 H 3.366872 3.676385 4.786035 5.527692 5.329421 47 H 4.011891 4.693102 5.618952 5.980336 5.465018 48 H 2.673098 3.129176 3.896132 4.276345 3.952402 31 32 33 34 35 31 C 0.000000 32 H 5.757108 0.000000 33 H 2.927301 4.162113 0.000000 34 H 4.428807 5.343061 5.237560 0.000000 35 H 2.810155 7.019501 4.429916 3.502287 0.000000 36 H 7.772055 9.374246 8.074466 5.289957 5.190202 37 H 9.150524 9.537597 9.183573 5.763753 6.830998 38 H 11.055557 10.490949 10.972977 7.134331 8.951957 39 H 9.438543 8.343740 9.794250 5.010692 8.070109 40 H 7.100726 7.114604 7.731477 2.713567 5.607733 41 H 3.368977 4.895061 4.884053 3.168764 4.475474 42 H 3.388158 6.865624 5.096018 6.928709 6.007422 43 H 2.136757 6.983610 3.772148 6.552534 4.550452 44 H 2.965335 5.171317 2.555995 3.554680 2.462540 45 H 4.145861 4.707195 3.725259 2.417656 3.245423 46 H 4.338546 7.418105 6.386867 2.590255 3.061166 47 H 4.487583 8.573816 6.703946 3.866578 2.511911 48 H 3.169499 7.583612 5.752558 3.683068 2.477098 36 37 38 39 40 36 H 0.000000 37 H 2.232795 0.000000 38 H 4.673093 2.455376 0.000000 39 H 6.325881 4.959046 4.305667 0.000000 40 H 4.797315 4.300958 4.958423 2.472399 0.000000 41 H 8.237584 8.926219 10.234275 7.432169 5.486040 42 H 11.039958 12.288330 13.995086 11.657831 9.532460 43 H 9.621746 11.153476 13.138194 11.556447 9.225985 44 H 5.560014 6.820680 8.793253 8.039219 5.806263 45 H 4.832447 5.591087 7.306388 6.367008 4.284321 46 H 5.849781 6.833190 8.405092 6.367707 4.052615 47 H 5.452490 6.920181 8.816470 7.554532 5.194814 48 H 6.739117 8.085816 9.890891 8.069286 5.695990 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522704 0.000000 44 H 4.632158 6.216192 4.706079 0.000000 45 H 4.472199 7.182860 6.133194 1.771170 0.000000 46 H 3.470921 6.488554 6.182313 4.678350 4.365498 47 H 4.830320 6.896322 6.074007 4.789855 4.920352 48 H 3.436920 5.176087 4.688428 4.427373 4.788842 46 47 48 46 H 0.000000 47 H 1.773104 0.000000 48 H 1.772075 1.770336 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417616 0.0696922 0.0646169 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8203168940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000245 0.000089 -0.000055 Rot= 1.000000 -0.000002 -0.000003 0.000005 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 40011312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2343 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 2917. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2232 206. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906351 A.U. after 6 cycles NFock= 6 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 -0.000001970 0.000001452 0.000002424 2 9 0.000001318 -0.000002539 0.000001379 3 9 -0.000004997 0.000000701 -0.000000447 4 8 -0.000000119 0.000000586 0.000004718 5 7 -0.000003979 -0.000000615 -0.000008330 6 7 0.000004747 -0.000002005 0.000001637 7 7 -0.000000945 -0.000000511 -0.000004522 8 7 -0.000003870 0.000000964 -0.000000954 9 7 0.000001815 -0.000000380 -0.000002364 10 6 -0.000004270 -0.000003794 -0.000000315 11 6 0.000001102 0.000003817 0.000010874 12 6 0.000005948 0.000003477 0.000002557 13 6 -0.000007940 -0.000007915 -0.000002667 14 6 0.000007442 0.000008281 0.000004498 15 6 -0.000001862 -0.000004041 -0.000001228 16 6 0.000004065 -0.000002000 -0.000000137 17 6 0.000001115 0.000000904 0.000000015 18 6 0.000002559 -0.000001246 0.000002347 19 6 0.000004982 -0.000002662 -0.000001492 20 6 0.000001975 0.000000517 -0.000000007 21 6 0.000003059 -0.000001259 -0.000001213 22 6 0.000003405 -0.000000309 -0.000001522 23 6 0.000002264 -0.000000552 -0.000001114 24 6 0.000000440 -0.000000823 0.000000412 25 6 -0.000000022 0.000000673 -0.000000195 26 6 0.000000675 0.000002658 -0.000004877 27 6 -0.000001342 0.000000498 -0.000001015 28 6 -0.000001152 -0.000000051 -0.000003064 29 6 -0.000003370 -0.000001249 0.000000726 30 6 -0.000000307 0.000000371 0.000000580 31 6 -0.000004878 0.000003438 0.000005755 32 1 0.000000303 -0.000000141 -0.000002070 33 1 0.000000645 -0.000000684 -0.000003869 34 1 0.000000791 -0.000001051 -0.000000352 35 1 -0.000002531 0.000000550 0.000000516 36 1 0.000002703 -0.000000179 0.000002046 37 1 0.000002120 -0.000000039 0.000000591 38 1 0.000003755 -0.000000795 -0.000000391 39 1 0.000001078 -0.000000707 -0.000001524 40 1 0.000000148 -0.000000258 -0.000001064 41 1 -0.000002805 0.000000966 -0.000001114 42 1 -0.000002577 0.000000897 0.000000078 43 1 -0.000002541 0.000001115 0.000001237 44 1 -0.000002327 0.000000783 -0.000000524 45 1 0.000000840 -0.000000094 -0.000000063 46 1 -0.000001852 0.000000467 0.000000054 47 1 -0.000002118 0.000001196 0.000001923 48 1 -0.000001516 0.000001585 0.000002065 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010874 RMS 0.000002777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009769 RMS 0.000001495 Search for a local minimum. Step number 35 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -8.63D-09 DEPred=-8.51D-09 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.52D-03 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 ITU= -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00234 0.00369 0.00506 0.00779 Eigenvalues --- 0.00809 0.00887 0.01205 0.01407 0.01603 Eigenvalues --- 0.01750 0.01821 0.01917 0.02032 0.02047 Eigenvalues --- 0.02096 0.02122 0.02133 0.02142 0.02174 Eigenvalues --- 0.02182 0.02204 0.02209 0.02217 0.02228 Eigenvalues --- 0.02239 0.02244 0.02255 0.02265 0.02402 Eigenvalues --- 0.02458 0.02635 0.03467 0.04164 0.04505 Eigenvalues --- 0.04876 0.05022 0.05093 0.05300 0.05584 Eigenvalues --- 0.05633 0.05937 0.06226 0.06752 0.06948 Eigenvalues --- 0.07948 0.08528 0.08560 0.09729 0.12328 Eigenvalues --- 0.14894 0.15609 0.15835 0.15965 0.15975 Eigenvalues --- 0.15997 0.15998 0.16005 0.16008 0.16018 Eigenvalues --- 0.16032 0.16072 0.16147 0.16649 0.17472 Eigenvalues --- 0.19027 0.19356 0.20323 0.22052 0.22260 Eigenvalues --- 0.22782 0.22916 0.23184 0.23532 0.23761 Eigenvalues --- 0.24220 0.24777 0.24842 0.24984 0.25023 Eigenvalues --- 0.25115 0.25255 0.25411 0.26040 0.26793 Eigenvalues --- 0.29408 0.29735 0.29862 0.30702 0.31274 Eigenvalues --- 0.32584 0.33444 0.34416 0.34464 0.34504 Eigenvalues --- 0.34581 0.34669 0.34855 0.35256 0.35392 Eigenvalues --- 0.35408 0.35443 0.35487 0.35490 0.35528 Eigenvalues --- 0.35800 0.35948 0.36048 0.36593 0.37620 Eigenvalues --- 0.39058 0.40530 0.41451 0.41635 0.42283 Eigenvalues --- 0.42928 0.44939 0.45107 0.45267 0.45938 Eigenvalues --- 0.46559 0.46733 0.46917 0.47157 0.47554 Eigenvalues --- 0.47907 0.48494 0.48825 0.50375 0.51440 Eigenvalues --- 0.52065 0.53199 0.53937 0.55433 0.58398 Eigenvalues --- 0.62778 0.64964 1.22403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-2.01697516D-09. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.16236 -0.16236 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009836 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29254 0.00000 -0.00000 0.00001 0.00001 3.29255 R2 3.23582 0.00000 -0.00000 0.00000 0.00000 3.23582 R3 2.57102 -0.00000 -0.00000 -0.00000 -0.00001 2.57102 R4 2.54755 -0.00000 0.00000 -0.00001 -0.00000 2.54755 R5 2.66529 0.00000 -0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56776 0.00000 0.00000 0.00001 0.00001 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73270 -0.00000 0.00000 -0.00001 -0.00001 2.73269 R10 2.50724 -0.00000 -0.00000 -0.00000 -0.00000 2.50723 R11 2.56870 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 -0.00000 -0.00000 -0.00000 2.50065 R13 2.47045 -0.00000 -0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 -0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 -0.00000 0.00000 -0.00000 2.04374 R17 2.04434 0.00000 -0.00000 0.00000 0.00000 2.04434 R18 2.93209 0.00000 0.00000 0.00000 0.00000 2.93210 R19 2.06331 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95504 -0.00001 0.00000 -0.00002 -0.00002 2.95502 R22 2.87131 0.00000 -0.00000 0.00001 0.00001 2.87132 R23 2.88750 0.00000 -0.00000 0.00001 0.00001 2.88751 R24 2.83522 -0.00000 -0.00000 0.00000 -0.00000 2.83522 R25 2.06823 0.00000 -0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 -0.00000 0.00000 2.06404 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 0.00000 2.59909 R30 2.04177 -0.00000 -0.00000 0.00000 -0.00000 2.04177 R31 2.76582 0.00000 -0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65255 -0.00000 -0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 -0.00000 0.00000 0.00000 2.05113 R37 2.65429 -0.00000 -0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 -0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 -0.00000 0.00000 2.04946 R43 2.63756 0.00000 -0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 -0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 -0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 -0.00000 0.00000 2.62844 R49 2.04795 0.00000 -0.00000 0.00000 0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04837 0.00000 0.00000 0.00000 0.00000 2.04837 A1 1.55993 -0.00000 -0.00000 -0.00000 -0.00000 1.55993 A2 1.85435 0.00000 0.00000 0.00001 0.00001 1.85436 A3 1.91533 0.00000 -0.00000 0.00000 0.00000 1.91533 A4 2.12322 -0.00000 -0.00001 -0.00002 -0.00002 2.12320 A5 2.23841 0.00000 0.00000 0.00002 0.00002 2.23843 A6 1.77504 -0.00000 -0.00000 -0.00001 -0.00001 1.77504 A7 1.77904 -0.00000 -0.00000 -0.00000 -0.00000 1.77904 A8 1.95393 0.00000 -0.00000 0.00000 0.00000 1.95394 A9 2.02288 0.00000 0.00000 0.00001 0.00001 2.02289 A10 2.11359 -0.00000 -0.00000 -0.00000 -0.00000 2.11359 A11 2.14667 -0.00000 -0.00000 -0.00001 -0.00001 2.14666 A12 1.93240 0.00000 0.00000 -0.00000 0.00000 1.93240 A13 2.13576 0.00000 0.00001 0.00001 0.00002 2.13578 A14 2.21486 -0.00000 -0.00001 -0.00001 -0.00001 2.21485 A15 1.96942 -0.00000 0.00001 -0.00002 -0.00001 1.96941 A16 1.87577 0.00000 0.00000 0.00001 0.00001 1.87578 A17 1.88728 0.00000 -0.00001 -0.00000 -0.00001 1.88727 A18 1.93349 -0.00000 -0.00000 0.00000 -0.00000 1.93348 A19 1.90465 0.00000 0.00000 -0.00000 0.00000 1.90466 A20 1.89114 0.00000 -0.00000 0.00001 0.00001 1.89114 A21 1.91628 -0.00000 0.00000 -0.00002 -0.00001 1.91627 A22 1.92637 -0.00000 -0.00000 0.00001 0.00001 1.92637 A23 1.86495 0.00000 -0.00000 0.00002 0.00002 1.86497 A24 1.90182 0.00000 0.00000 -0.00000 -0.00000 1.90181 A25 1.92788 -0.00000 -0.00000 -0.00002 -0.00002 1.92786 A26 1.92650 0.00000 0.00001 0.00001 0.00001 1.92652 A27 1.94065 0.00000 -0.00000 0.00001 0.00000 1.94065 A28 1.92499 0.00000 -0.00000 0.00002 0.00001 1.92501 A29 1.87953 -0.00000 0.00000 0.00000 0.00001 1.87954 A30 1.92360 -0.00000 0.00000 -0.00001 -0.00001 1.92359 A31 1.90466 -0.00000 0.00000 -0.00001 -0.00001 1.90465 A32 1.88904 0.00000 0.00000 -0.00000 0.00000 1.88904 A33 1.92559 0.00000 0.00000 0.00000 0.00001 1.92560 A34 1.93221 -0.00000 0.00000 -0.00001 -0.00001 1.93220 A35 1.93150 -0.00000 -0.00000 -0.00001 -0.00001 1.93149 A36 1.89364 0.00000 -0.00000 0.00001 0.00000 1.89364 A37 1.89102 0.00000 -0.00000 0.00000 0.00000 1.89102 A38 1.88870 0.00000 -0.00000 0.00001 0.00001 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14141 A41 2.15437 0.00000 -0.00000 0.00000 0.00000 2.15437 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 0.00000 -0.00000 0.00001 0.00000 2.10165 A44 2.24927 -0.00000 0.00000 -0.00001 -0.00001 2.24927 A45 1.99133 -0.00000 -0.00000 -0.00000 -0.00000 1.99133 A46 2.08862 0.00000 -0.00000 0.00000 0.00000 2.08863 A47 2.20320 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11562 0.00000 0.00000 0.00000 0.00000 2.11562 A49 2.09694 0.00000 -0.00000 0.00000 0.00000 2.09694 A50 2.07063 -0.00000 -0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09706 -0.00000 0.00000 -0.00000 -0.00000 2.09706 A53 2.07482 0.00000 -0.00000 0.00000 -0.00000 2.07482 A54 2.09225 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10010 0.00000 -0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09778 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08907 -0.00000 -0.00000 -0.00000 -0.00001 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.09181 0.00000 -0.00000 0.00000 0.00000 2.09181 A66 2.10597 0.00001 -0.00000 0.00002 0.00002 2.10599 A67 2.13522 -0.00001 -0.00000 -0.00002 -0.00002 2.13520 A68 2.04176 0.00000 0.00000 0.00000 0.00001 2.04177 A69 2.09226 -0.00000 -0.00000 -0.00000 -0.00000 2.09226 A70 2.08989 0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A72 2.06908 0.00000 -0.00000 0.00000 0.00000 2.06908 A73 2.07485 -0.00000 -0.00000 -0.00000 -0.00000 2.07485 A74 2.13926 -0.00000 0.00000 -0.00000 -0.00000 2.13926 A75 2.06183 0.00000 -0.00000 0.00000 0.00000 2.06183 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 0.00000 -0.00000 0.00000 0.00000 2.12017 A78 2.07989 -0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 0.00000 -0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 -0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00001 0.00001 2.05464 A83 2.15135 -0.00000 -0.00000 -0.00000 -0.00001 2.15134 A84 3.14131 -0.00000 -0.00001 -0.00001 -0.00003 3.14128 A85 3.14177 -0.00000 -0.00001 -0.00000 -0.00001 3.14176 D1 0.00026 -0.00000 0.00002 -0.00002 -0.00001 0.00025 D2 3.13709 -0.00000 0.00003 -0.00005 -0.00003 3.13707 D3 0.00465 0.00000 -0.00002 0.00003 0.00001 0.00466 D4 -3.12159 0.00000 -0.00002 0.00002 -0.00000 -3.12159 D5 1.23315 0.00000 0.00005 0.00002 0.00007 1.23321 D6 -0.86370 0.00000 0.00005 0.00002 0.00007 -0.86363 D7 -2.95886 -0.00000 0.00005 -0.00001 0.00004 -2.95882 D8 0.01025 -0.00000 0.00000 -0.00003 -0.00003 0.01023 D9 3.04147 -0.00000 -0.00003 0.00002 -0.00001 3.04146 D10 -0.01260 0.00000 -0.00000 0.00004 0.00004 -0.01255 D11 -3.13613 -0.00000 -0.00000 -0.00006 -0.00006 -3.13619 D12 -3.03449 0.00000 0.00003 -0.00001 0.00002 -3.03447 D13 0.12516 -0.00000 0.00003 -0.00011 -0.00008 0.12508 D14 -1.34253 -0.00000 -0.00000 -0.00006 -0.00006 -1.34259 D15 2.80396 0.00000 -0.00001 -0.00006 -0.00006 2.80390 D16 0.76587 -0.00000 -0.00000 -0.00007 -0.00007 0.76580 D17 1.66665 -0.00000 -0.00004 0.00000 -0.00004 1.66661 D18 -0.47005 0.00000 -0.00004 0.00000 -0.00004 -0.47009 D19 -2.50814 -0.00000 -0.00004 -0.00001 -0.00005 -2.50819 D20 -0.00510 -0.00000 0.00000 0.00000 0.00001 -0.00509 D21 3.12650 0.00000 -0.00000 0.00000 0.00000 3.12650 D22 -0.00204 0.00000 -0.00001 0.00002 0.00002 -0.00203 D23 -3.13343 0.00000 -0.00000 0.00002 0.00002 -3.13341 D24 0.00865 -0.00000 0.00001 -0.00004 -0.00003 0.00862 D25 3.13117 0.00000 0.00000 0.00007 0.00007 3.13124 D26 -0.00512 0.00000 -0.00001 0.00001 0.00000 -0.00512 D27 3.14128 0.00000 -0.00002 0.00004 0.00002 3.14130 D28 0.00890 0.00000 -0.00000 0.00001 0.00000 0.00890 D29 -3.13980 -0.00000 0.00000 -0.00001 -0.00000 -3.13981 D30 1.22669 0.00000 -0.00002 -0.00003 -0.00005 1.22665 D31 -2.94478 0.00000 -0.00002 -0.00002 -0.00005 -2.94483 D32 -0.82567 -0.00000 -0.00002 -0.00003 -0.00005 -0.82572 D33 -2.95248 0.00000 -0.00002 -0.00002 -0.00004 -2.95252 D34 -0.84077 0.00000 -0.00002 -0.00002 -0.00004 -0.84081 D35 1.27834 -0.00000 -0.00001 -0.00003 -0.00004 1.27830 D36 -0.87177 0.00000 -0.00002 -0.00001 -0.00003 -0.87180 D37 1.23994 0.00000 -0.00002 -0.00001 -0.00003 1.23991 D38 -2.92413 -0.00000 -0.00001 -0.00002 -0.00003 -2.92416 D39 -0.99555 -0.00000 0.00000 -0.00004 -0.00004 -0.99558 D40 1.14389 -0.00000 -0.00000 -0.00004 -0.00004 1.14384 D41 -3.08136 -0.00000 0.00000 -0.00003 -0.00003 -3.08139 D42 -3.10107 -0.00000 0.00000 -0.00002 -0.00002 -3.10110 D43 -0.96164 -0.00000 -0.00000 -0.00002 -0.00003 -0.96167 D44 1.09629 -0.00000 -0.00000 -0.00001 -0.00001 1.09628 D45 1.06216 0.00000 -0.00000 0.00000 -0.00000 1.06216 D46 -3.08160 0.00000 -0.00001 0.00000 -0.00000 -3.08160 D47 -1.02366 0.00000 -0.00000 0.00001 0.00001 -1.02365 D48 0.02181 0.00000 -0.00002 -0.00001 -0.00003 0.02179 D49 -3.09561 0.00000 -0.00000 -0.00001 -0.00001 -3.09562 D50 2.10550 0.00000 -0.00002 -0.00003 -0.00005 2.10546 D51 -1.01192 0.00000 -0.00000 -0.00003 -0.00003 -1.01194 D52 -2.07326 -0.00000 -0.00001 -0.00004 -0.00006 -2.07332 D53 1.09251 -0.00000 0.00000 -0.00004 -0.00004 1.09247 D54 1.02177 0.00000 0.00001 0.00002 0.00003 1.02179 D55 3.11818 0.00000 0.00001 0.00002 0.00003 3.11821 D56 -1.07091 0.00000 0.00001 0.00002 0.00003 -1.07088 D57 -1.11847 -0.00000 0.00002 0.00000 0.00002 -1.11845 D58 0.97794 -0.00000 0.00002 0.00000 0.00002 0.97796 D59 3.07203 -0.00000 0.00002 0.00000 0.00002 3.07205 D60 3.09254 0.00000 0.00001 0.00002 0.00003 3.09258 D61 -1.09423 0.00000 0.00001 0.00002 0.00004 -1.09419 D62 0.99986 0.00000 0.00001 0.00002 0.00003 0.99990 D63 2.27999 0.00000 -0.00006 0.00004 -0.00002 2.27997 D64 -0.86682 -0.00000 -0.00005 0.00001 -0.00004 -0.86686 D65 -1.85379 0.00000 -0.00007 0.00005 -0.00002 -1.85380 D66 1.28259 0.00000 -0.00006 0.00002 -0.00004 1.28255 D67 0.22791 -0.00000 -0.00006 0.00002 -0.00004 0.22787 D68 -2.91890 -0.00000 -0.00005 -0.00001 -0.00006 -2.91896 D69 -0.00858 -0.00000 0.00002 -0.00003 -0.00001 -0.00859 D70 3.14067 0.00000 0.00001 -0.00001 -0.00000 3.14067 D71 3.11600 -0.00000 0.00002 -0.00001 0.00000 3.11600 D72 -0.01793 0.00000 0.00001 0.00001 0.00001 -0.01792 D73 3.00562 0.00000 0.00006 0.00005 0.00011 3.00573 D74 -0.13608 0.00000 0.00006 0.00004 0.00010 -0.13599 D75 -0.14402 0.00000 0.00007 0.00003 0.00010 -0.14392 D76 2.99746 0.00000 0.00007 0.00002 0.00009 2.99755 D77 3.13736 -0.00000 0.00000 -0.00001 -0.00001 3.13735 D78 -0.01556 -0.00000 0.00001 -0.00001 -0.00000 -0.01556 D79 -0.00412 0.00000 0.00000 0.00000 0.00000 -0.00412 D80 3.12614 0.00000 0.00000 0.00000 0.00001 3.12615 D81 -3.13874 0.00000 -0.00000 0.00001 0.00001 -3.13873 D82 -0.00324 0.00000 -0.00000 0.00001 0.00001 -0.00323 D83 0.00274 0.00000 -0.00000 0.00000 0.00000 0.00274 D84 3.13825 -0.00000 0.00000 -0.00000 -0.00000 3.13825 D85 0.00275 -0.00000 -0.00000 -0.00000 -0.00000 0.00275 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.12765 -0.00000 -0.00000 -0.00001 -0.00001 -3.12767 D88 0.00862 -0.00000 -0.00000 -0.00000 -0.00000 0.00861 D89 3.13979 0.00000 0.00000 0.00001 0.00001 3.13980 D90 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D91 0.00349 0.00000 -0.00000 0.00000 0.00000 0.00349 D92 -3.13626 -0.00000 -0.00000 -0.00000 -0.00000 -3.13626 D93 -3.14114 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D94 0.00238 -0.00000 -0.00000 -0.00000 -0.00001 0.00238 D95 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D96 -3.14106 -0.00000 -0.00000 -0.00000 -0.00000 -3.14106 D97 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13549 0.00000 -0.00000 0.00000 0.00000 -3.13549 D99 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D100 0.00416 0.00000 -0.00000 0.00000 0.00000 0.00416 D101 -3.12456 0.00000 0.00002 -0.00001 0.00001 -3.12455 D102 0.01449 0.00000 0.00002 -0.00000 0.00002 0.01451 D103 -0.00589 -0.00000 0.00000 -0.00001 -0.00001 -0.00590 D104 3.13317 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00857 -0.00000 -0.00002 -0.00002 -0.00004 0.00853 D106 3.12410 -0.00000 -0.00002 -0.00001 -0.00002 3.12407 D107 -3.10969 -0.00000 -0.00000 -0.00002 -0.00002 -3.10972 D108 0.00584 0.00000 -0.00000 -0.00001 -0.00001 0.00583 D109 -3.14114 0.00000 -0.00000 0.00001 0.00001 -3.14113 D110 0.00122 0.00000 0.00000 0.00001 0.00001 0.00123 D111 0.00301 0.00000 -0.00000 0.00000 0.00000 0.00301 D112 -3.13782 0.00000 -0.00000 0.00001 0.00001 -3.13781 D113 -3.13696 0.00000 -0.00000 -0.00000 -0.00000 -3.13696 D114 0.00012 -0.00000 -0.00000 -0.00001 -0.00001 0.00011 D115 0.00387 -0.00000 -0.00000 -0.00001 -0.00001 0.00386 D116 3.14095 -0.00000 -0.00000 -0.00002 -0.00002 3.14093 D117 -0.00399 -0.00000 0.00000 -0.00001 -0.00001 -0.00400 D118 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D120 -0.00461 0.00000 0.00000 0.00001 0.00001 -0.00459 D121 3.11497 0.00000 -0.00000 0.00003 0.00003 3.11500 D122 -0.00087 0.00000 -0.00000 0.00001 0.00001 -0.00086 D123 -0.02155 0.00000 -0.00000 0.00002 0.00002 -0.02153 D124 -3.13739 0.00000 -0.00000 0.00000 0.00000 -3.13739 Item Value Threshold Converged? Maximum Force 0.000010 0.000002 NO RMS Force 0.000001 0.000001 NO Maximum Displacement 0.000612 0.000006 NO RMS Displacement 0.000098 0.000004 NO Predicted change in Energy=-1.704369D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890906 8.120065 6.735561 2 9 0 -1.792312 10.948022 2.995935 3 9 0 2.395588 9.331986 -0.055742 4 8 0 1.184382 8.321299 4.471395 5 7 0 1.088215 11.290258 4.951536 6 7 0 2.380319 11.058463 5.302373 7 7 0 2.202613 12.983993 4.100509 8 7 0 -0.465256 7.306564 6.529027 9 7 0 3.545335 3.962332 12.095232 10 6 0 2.996034 12.105624 4.768828 11 6 0 1.008363 12.429749 4.233444 12 6 0 0.044418 10.326085 5.219859 13 6 0 0.057037 9.133110 4.227837 14 6 0 -1.258181 8.307031 4.409624 15 6 0 -1.272991 7.083619 3.494290 16 6 0 -1.414255 7.885432 5.841020 17 6 0 -2.157930 7.390904 8.100521 18 6 0 -0.863397 7.021898 7.818234 19 6 0 2.793398 4.484276 11.367613 20 6 0 0.071506 6.373056 8.738621 21 6 0 -0.238704 6.214014 10.098986 22 6 0 0.646762 5.595449 10.963393 23 6 0 1.877514 5.119656 10.481994 24 6 0 2.200478 5.275596 9.125333 25 6 0 1.305113 5.895064 8.269564 26 6 0 0.174662 9.632820 2.797752 27 6 0 1.247124 9.243719 1.993692 28 6 0 1.349153 9.725660 0.697507 29 6 0 0.418745 10.595224 0.149049 30 6 0 -0.651673 10.995741 0.941786 31 6 0 -0.751202 10.512481 2.236054 32 1 0 4.063528 12.241009 4.877305 33 1 0 0.069736 12.810175 3.853202 34 1 0 1.018975 7.872718 5.320286 35 1 0 -2.098618 8.958654 4.150967 36 1 0 -2.715084 7.262436 9.017286 37 1 0 -1.179562 6.587249 10.490902 38 1 0 0.397567 5.480217 12.012747 39 1 0 3.150419 4.908232 8.751864 40 1 0 1.552938 6.010174 7.220024 41 1 0 1.996210 8.568555 2.387324 42 1 0 0.533557 10.950550 -0.868317 43 1 0 -1.405664 11.680395 0.570705 44 1 0 -0.909648 10.855325 5.177163 45 1 0 0.183239 9.948518 6.235635 46 1 0 -0.412529 6.443354 3.702515 47 1 0 -2.183791 6.499805 3.644629 48 1 0 -1.230584 7.386448 2.444895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815501 0.000000 3 F 8.691235 5.427965 0.000000 4 O 4.666360 4.235252 4.794108 0.000000 5 N 5.391316 3.498419 5.533252 3.009070 0.000000 6 N 6.202743 4.768931 5.629418 3.100460 1.358804 7 N 7.519657 4.617866 5.536137 4.786968 2.198833 8 N 2.566752 5.244428 7.459621 2.825746 4.557584 9 N 9.350830 12.652570 13.334214 9.093821 10.524654 10 C 7.376232 5.235595 5.597328 4.206146 2.082781 11 C 6.327581 3.401577 5.469702 4.119098 1.349249 12 C 3.972405 2.950630 5.860733 2.424640 1.446078 13 C 4.000664 2.869073 4.884405 1.410412 2.498071 14 C 2.847934 3.042802 5.860039 2.443385 3.833913 15 C 3.767985 3.930859 5.578203 2.919806 5.039313 16 C 1.742342 4.197248 7.167929 2.969640 4.318146 17 C 1.712321 6.232460 9.540804 5.020680 5.971476 18 C 2.547340 6.287439 8.829325 4.133179 5.499604 19 C 8.184508 11.527954 12.415779 8.054160 9.507633 20 C 3.979972 7.575128 9.565430 4.821137 6.289244 21 C 4.688265 8.676281 10.944392 6.175403 7.350184 22 C 6.063278 9.903509 11.766113 7.061539 8.292657 23 C 6.765800 10.172440 11.360281 6.845309 8.323779 24 C 6.302714 9.256797 10.039148 5.654016 7.404989 25 C 4.991029 7.933321 9.072611 4.508578 6.337545 26 C 5.214641 2.374451 3.628421 2.353870 2.867136 27 C 6.393060 3.625922 2.350944 2.644581 3.600335 28 C 7.550771 4.079919 1.348106 4.030088 4.540134 29 C 7.775754 3.621878 2.354914 4.943644 4.898484 30 C 6.844817 2.350078 3.612332 4.793942 4.380873 31 C 5.526984 1.360524 4.067946 3.680287 3.370791 32 H 8.294544 6.285080 5.964846 4.880407 3.124408 33 H 6.250642 2.769430 5.726014 4.666327 2.133960 34 H 4.165495 4.771104 5.738136 0.974269 3.438074 35 H 2.830384 2.320669 6.167144 3.359611 4.029044 36 H 2.443913 7.119812 10.617054 6.082117 6.871591 37 H 4.402364 8.692889 11.469393 6.695493 7.612206 38 H 6.755113 10.770114 12.824844 8.097087 9.170293 39 H 7.132949 9.697441 9.885003 5.816936 7.708790 40 H 4.943085 7.308622 8.042466 3.609999 5.765526 41 H 6.556845 4.514994 2.590540 2.250234 3.848026 42 H 8.806677 4.510224 2.597535 5.987408 5.856085 43 H 7.272369 2.562735 4.511871 5.762573 5.056018 44 H 3.719629 2.354877 6.374044 3.362195 2.057069 45 H 3.611584 3.923960 6.697463 2.600513 2.065953 46 H 4.260643 4.763936 5.509465 2.582243 5.225396 47 H 3.560774 4.512282 6.533353 3.917393 5.946635 48 H 4.658827 3.647463 4.815332 3.288268 5.186503 6 7 8 9 10 6 N 0.000000 7 N 2.276779 0.000000 8 N 4.866079 6.726695 0.000000 9 N 9.892182 12.128844 7.632259 0.000000 10 C 1.326772 1.359301 6.173314 10.967731 0.000000 11 C 2.214791 1.323288 5.804161 11.829670 2.083874 12 C 2.449412 3.602115 3.330344 10.001226 3.475950 13 C 3.203006 4.410103 2.984047 10.039974 4.214999 14 C 4.648232 5.826373 2.474173 10.050808 5.714603 15 C 5.693436 6.874717 3.148296 10.340934 6.713386 16 C 4.975646 6.488947 1.307302 8.894010 6.197602 17 C 6.471191 8.142301 2.311244 7.761447 7.738999 18 C 5.757178 7.666060 1.378987 6.862258 7.073779 19 C 8.954200 11.198438 6.480436 1.169301 10.083153 20 C 6.252316 8.352137 2.458019 5.398696 7.561379 21 C 7.303112 9.368797 3.740267 4.834669 8.578180 22 C 8.055860 10.203452 4.881404 3.514236 9.288385 23 C 7.896246 10.132957 5.088918 2.592984 9.093684 24 C 6.934616 9.201534 4.239313 3.514770 8.140106 25 C 6.051526 8.272813 2.855873 4.836299 7.327033 26 C 3.629120 4.127968 4.443352 11.399957 4.237929 27 C 3.940152 4.397873 5.220544 11.628239 4.353225 28 C 4.903515 4.788063 6.568922 12.959448 4.995208 29 C 5.533454 4.949994 7.231934 14.017208 5.501462 30 C 5.311462 4.698683 6.697914 13.837742 5.402209 31 C 4.416654 4.278970 5.365565 12.592382 4.795292 32 H 2.100546 2.149055 6.898321 10.995613 1.081499 33 H 3.241510 2.154191 6.142963 12.581541 3.146107 34 H 3.464469 5.386463 1.996128 8.220311 4.704292 35 H 5.078958 5.891222 3.324521 10.951200 6.020021 36 H 7.360267 9.005257 3.354863 7.717337 8.609456 37 H 7.719154 9.653733 4.089511 5.638149 8.979432 38 H 8.948589 11.052979 5.843902 3.495600 10.154920 39 H 7.093474 9.367569 4.875050 3.496969 8.227446 40 H 5.463256 7.667307 2.496239 5.650748 6.726470 41 H 3.852881 4.740643 4.980476 10.856360 4.379734 42 H 6.442018 5.622266 8.306441 15.031953 6.259025 43 H 6.091728 5.213305 7.450930 14.727376 6.097541 44 H 3.298609 3.921299 3.823444 10.734053 4.121206 45 H 2.632511 4.225014 2.736155 9.026239 3.836202 46 H 5.626613 7.055304 2.955855 9.605096 6.694522 47 H 6.660373 7.841751 3.453110 10.520188 7.714896 48 H 5.889609 6.772031 4.155988 11.298804 6.748006 11 12 13 14 15 11 C 0.000000 12 C 2.515475 0.000000 13 C 3.431164 1.551598 0.000000 14 C 4.707979 2.535709 1.563730 0.000000 15 C 5.859354 3.902145 2.550976 1.528003 0.000000 16 C 5.394831 2.910387 2.514709 1.500332 2.483948 17 C 7.097158 4.665172 4.789472 3.907883 4.700522 18 C 6.752708 4.300387 4.265603 3.664156 4.343739 19 C 10.826508 8.915071 8.948504 8.913044 9.234789 20 C 7.606435 5.292339 5.288221 4.924281 5.460365 21 C 8.636847 6.387109 6.563457 6.147266 6.741511 22 C 9.598470 7.465247 7.630894 7.343934 7.854146 23 C 9.655945 7.626087 7.650910 7.540929 7.912702 24 C 8.748350 6.738602 6.592436 6.587095 6.858760 25 C 7.686380 5.524852 5.327118 5.223714 5.555405 26 C 3.252550 2.522734 1.519437 2.531579 3.013186 27 C 3.901830 3.609179 2.533761 3.604257 3.642637 28 C 4.464424 4.744946 3.805773 4.752948 4.655965 29 C 4.516128 5.091726 4.348002 5.118634 5.136534 30 C 3.955643 4.385760 3.843149 4.429777 4.712326 31 C 3.280480 3.093679 2.554039 3.137746 3.689514 32 H 3.127973 4.465146 5.112027 6.634418 7.549162 33 H 1.081817 2.835330 3.696122 4.727714 5.892807 34 H 4.684856 2.641752 1.925450 2.490657 3.034806 35 H 4.659253 2.757716 2.164069 1.094464 2.151428 36 H 7.965572 5.605466 5.841482 4.944117 5.710963 37 H 8.836154 6.577303 6.872887 6.320266 7.014820 38 H 10.449241 8.351675 8.606068 8.278880 8.827558 39 H 9.032040 7.174638 6.919930 7.059931 7.207008 40 H 7.101209 4.990328 4.576421 4.590891 4.797839 41 H 4.392359 3.862856 2.732508 3.840463 3.757404 42 H 5.333051 6.139634 5.431477 6.168888 6.103204 43 H 4.450248 5.054852 4.690711 5.112596 5.449339 44 H 2.654842 1.091861 2.191284 2.684101 4.146064 45 H 3.293343 1.092533 2.170730 2.847189 4.224124 46 H 6.175577 4.193653 2.780511 2.165276 1.092562 47 H 6.760236 4.699646 3.506527 2.169801 1.092244 48 H 5.800575 4.238811 2.808501 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226771 1.375378 0.000000 19 C 7.734044 6.605908 5.692958 0.000000 20 C 3.590384 2.532503 1.463610 4.229395 0.000000 21 C 4.722905 3.010376 2.498949 3.714169 1.404320 22 C 5.977501 4.391582 3.769266 2.450743 2.425943 23 C 6.326444 5.207186 4.269278 1.423683 2.805713 24 C 5.537531 4.951817 3.761039 2.450625 2.426209 25 C 4.153836 3.776080 2.485134 3.715269 1.403666 26 C 3.852207 6.211806 5.753236 10.334786 6.777214 27 C 4.871325 7.233303 6.581495 10.626084 7.424073 28 C 6.121975 8.517941 7.931611 11.975354 8.805217 29 C 6.565165 8.951694 8.557392 12.993800 9.577475 30 C 5.853038 8.155437 7.944923 12.765797 9.093011 31 C 4.509635 6.790810 6.584641 11.501688 7.752101 32 H 7.064411 8.521689 7.756467 10.193343 8.079535 33 H 5.514231 7.236761 7.077878 11.541460 8.081078 34 H 2.488359 4.249067 3.241444 7.155437 3.851194 35 H 2.115759 4.249744 4.327313 9.799584 5.695729 36 H 3.488403 1.080456 2.219083 6.601938 2.938322 37 H 4.833401 2.704993 2.726176 4.579905 2.163686 38 H 6.867166 5.048446 4.643356 2.673593 3.409307 39 H 6.178429 5.896310 4.631411 2.673826 3.409632 40 H 3.771270 4.056134 2.687027 4.590163 2.152315 41 H 4.901626 7.161310 6.329635 9.897597 6.990256 42 H 7.629162 10.017746 9.635453 14.022751 10.651770 43 H 6.494462 8.698492 8.632631 13.637795 9.852144 44 H 3.084737 4.701748 4.655379 9.624161 5.808389 45 H 2.638945 3.937037 3.487860 7.937762 4.365931 46 H 2.766991 4.825632 4.180567 8.536374 5.059802 47 H 2.708556 4.544193 4.408514 9.406341 5.572359 48 H 3.437496 5.731150 5.398193 10.209306 6.506412 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788949 2.427922 1.403265 0.000000 25 C 2.414929 2.789249 2.413244 1.384832 0.000000 26 C 8.072616 9.121455 9.072813 7.945289 6.722311 27 C 8.779669 9.701847 9.458148 8.216762 7.113608 28 C 10.160745 11.087849 10.827309 9.568493 8.485956 29 C 10.891670 11.916366 11.784719 10.585211 9.424432 30 C 10.338751 11.457823 11.486546 10.383895 9.140145 31 C 8.975810 10.114245 10.197462 9.143279 7.870973 32 H 9.060895 9.637335 9.322278 8.368612 7.706315 33 H 9.089240 10.145937 10.312760 9.439560 8.297540 34 H 5.212391 6.096650 5.912670 4.755982 3.562475 35 H 6.809644 8.078205 8.404132 7.536011 6.159042 36 H 2.898572 4.227078 5.275304 5.303014 4.311703 37 H 1.085411 2.131285 3.391110 3.874260 3.403979 38 H 2.146108 1.084675 2.159502 3.410208 3.873907 39 H 3.873752 3.410487 2.158318 1.084814 2.147465 40 H 3.397050 3.873752 3.396884 2.142222 1.084528 41 H 8.367104 9.176564 8.799584 7.502404 6.498147 42 H 11.971336 12.987659 12.831021 11.612784 10.471585 43 H 11.046775 12.216668 12.331107 11.278624 10.004538 44 H 6.798255 7.973027 8.295022 7.509614 6.250783 45 H 5.389808 6.443272 6.649815 5.852846 4.671825 46 H 6.402941 7.386568 7.277212 6.131755 4.910076 47 H 6.747130 7.898999 8.071466 7.124508 5.824790 48 H 7.806634 8.904881 8.910307 7.801034 6.525393 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828679 2.432177 1.386581 0.000000 30 C 2.446425 2.789537 2.382453 1.390913 0.000000 31 C 1.395182 2.379454 2.719872 2.393995 1.385127 32 H 5.123522 5.023057 5.582609 6.192694 6.266747 33 H 3.349712 4.190898 4.594514 4.329962 3.505559 34 H 3.189672 3.605264 4.991242 5.874863 5.631661 35 H 2.730109 3.991126 4.939819 5.003082 4.067213 36 H 7.256167 8.303942 9.581452 9.978677 9.132850 37 H 8.384151 9.227579 10.590307 11.205908 10.530864 38 H 10.109893 10.736254 12.122869 12.919407 12.413223 39 H 8.162617 8.251780 9.556403 10.668287 10.607120 40 H 5.880451 6.153364 7.509301 8.503398 8.314594 41 H 2.149221 1.082554 2.147803 3.406708 3.871963 42 H 3.912196 3.407865 2.148804 1.083730 2.164089 43 H 3.413170 3.872927 3.380249 2.164222 1.083953 44 H 2.886494 4.169344 5.142533 5.207131 4.245550 45 H 3.452359 4.429748 5.663910 6.125375 5.460640 46 H 3.366910 3.676489 4.786139 5.527763 5.329451 47 H 4.011892 4.693169 5.619018 5.980362 5.464997 48 H 2.673090 3.129229 3.896193 4.276382 3.952401 31 32 33 34 35 31 C 0.000000 32 H 5.757225 0.000000 33 H 2.927201 4.162104 0.000000 34 H 4.428811 5.342987 5.237545 0.000000 35 H 2.810125 7.019507 4.429971 3.502278 0.000000 36 H 7.772049 9.374179 8.074676 5.289939 5.190207 37 H 9.150599 9.537687 9.183932 5.763789 6.831032 38 H 11.055636 10.491049 10.973328 7.134370 8.951985 39 H 9.438540 8.343597 9.794294 5.010684 8.070103 40 H 7.100689 7.114401 7.731455 2.713520 5.607718 41 H 3.368977 4.894970 4.883794 3.168824 4.475515 42 H 3.388160 6.865723 5.095692 6.928744 6.007430 43 H 2.136757 6.983777 3.772001 6.552541 4.550422 44 H 2.965261 5.171317 2.556072 3.554717 2.462537 45 H 4.145827 4.707146 3.725312 2.417698 3.245388 46 H 4.338549 7.418088 6.386838 2.590264 3.061166 47 H 4.487534 8.573792 6.703928 3.866578 2.511885 48 H 3.169464 7.583601 5.752475 3.683049 2.477094 36 37 38 39 40 36 H 0.000000 37 H 2.232767 0.000000 38 H 4.673081 2.455375 0.000000 39 H 6.325888 4.959041 4.305661 0.000000 40 H 4.797324 4.300955 4.958419 2.472399 0.000000 41 H 8.237636 8.926314 10.234366 7.432196 5.486055 42 H 11.039973 12.288410 13.995172 11.657849 9.532456 43 H 9.621729 11.153545 13.138271 11.556446 9.225951 44 H 5.560125 6.820934 8.793509 8.039313 5.806298 45 H 4.832484 5.591302 7.306618 6.367107 4.284349 46 H 5.849739 6.833099 8.404989 6.367662 4.052601 47 H 5.452460 6.920085 8.816369 7.554519 5.194837 48 H 6.739098 8.085762 9.890823 8.069238 5.695962 41 42 43 44 45 41 H 0.000000 42 H 4.290973 0.000000 43 H 4.955442 2.522704 0.000000 44 H 4.632120 6.216087 4.705978 0.000000 45 H 4.472210 7.182821 6.133143 1.771176 0.000000 46 H 3.471056 6.488636 6.182326 4.678376 4.365525 47 H 4.830419 6.896361 6.073961 4.789849 4.920341 48 H 3.436989 5.176137 4.688414 4.427346 4.788821 46 47 48 46 H 0.000000 47 H 1.773106 0.000000 48 H 1.772075 1.770339 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417652 0.0696915 0.0646160 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8187877483 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000118 0.000013 -0.000006 Rot= 1.000000 -0.000000 -0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1478. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3207 2665. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 5 cycles NFock= 5 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 -0.000001032 0.000000310 0.000002436 2 9 0.000000168 0.000000941 0.000000845 3 9 -0.000004558 0.000000521 -0.000000299 4 8 -0.000000345 0.000000089 -0.000001628 5 7 -0.000004122 -0.000001168 -0.000002938 6 7 0.000001707 0.000000318 -0.000001919 7 7 0.000000144 -0.000000209 -0.000000661 8 7 -0.000001481 0.000000779 -0.000000205 9 7 0.000002510 -0.000000996 -0.000003169 10 6 0.000001315 -0.000000695 -0.000000607 11 6 0.000001119 -0.000000226 0.000003563 12 6 0.000002310 0.000004175 0.000002485 13 6 -0.000004169 -0.000004035 -0.000000060 14 6 0.000003015 0.000004094 0.000002166 15 6 -0.000001789 -0.000002007 -0.000000132 16 6 0.000002999 -0.000000633 0.000000656 17 6 0.000001516 0.000001385 0.000000590 18 6 0.000001261 -0.000001028 0.000001269 19 6 0.000003317 -0.000001123 -0.000000120 20 6 0.000001568 -0.000000139 -0.000000225 21 6 0.000002624 -0.000000658 -0.000000177 22 6 0.000002565 -0.000000349 -0.000000559 23 6 0.000002782 -0.000000976 -0.000002073 24 6 0.000001043 -0.000000560 -0.000001048 25 6 0.000001003 0.000000048 -0.000000584 26 6 -0.000000082 -0.000000020 -0.000001423 27 6 -0.000002424 0.000000127 -0.000000111 28 6 -0.000000667 -0.000000392 -0.000001704 29 6 -0.000003387 0.000000487 0.000000785 30 6 -0.000001869 0.000000519 0.000000326 31 6 -0.000003185 0.000001269 0.000002613 32 1 0.000000649 -0.000000357 -0.000002172 33 1 -0.000000627 -0.000001012 -0.000001047 34 1 -0.000000088 -0.000000254 -0.000000378 35 1 -0.000000996 -0.000000220 0.000001625 36 1 0.000002171 0.000000263 0.000001908 37 1 0.000002505 -0.000000228 0.000000776 38 1 0.000003422 -0.000000636 -0.000000246 39 1 0.000001247 -0.000000804 -0.000001891 40 1 0.000000463 -0.000000418 -0.000000856 41 1 -0.000001795 -0.000000063 -0.000000398 42 1 -0.000003018 0.000000625 0.000000045 43 1 -0.000002330 0.000000862 0.000001172 44 1 -0.000000530 0.000000313 0.000000310 45 1 0.000000124 -0.000000371 0.000000324 46 1 -0.000001596 0.000000510 0.000000299 47 1 -0.000001669 0.000000900 0.000001453 48 1 -0.000001790 0.000001042 0.000000985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004558 RMS 0.000001658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002859 RMS 0.000000553 Search for a local minimum. Step number 36 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -1.93D-09 DEPred=-1.70D-09 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.85D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 ITU= -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00176 0.00207 0.00365 0.00526 0.00752 Eigenvalues --- 0.00809 0.00895 0.01173 0.01389 0.01606 Eigenvalues --- 0.01727 0.01820 0.01920 0.02035 0.02048 Eigenvalues --- 0.02088 0.02123 0.02132 0.02143 0.02174 Eigenvalues --- 0.02182 0.02197 0.02208 0.02216 0.02228 Eigenvalues --- 0.02239 0.02244 0.02248 0.02264 0.02396 Eigenvalues --- 0.02458 0.02472 0.03650 0.04231 0.04504 Eigenvalues --- 0.05016 0.05060 0.05180 0.05318 0.05580 Eigenvalues --- 0.05633 0.05844 0.06247 0.06769 0.06958 Eigenvalues --- 0.08119 0.08356 0.08598 0.09729 0.12273 Eigenvalues --- 0.15014 0.15589 0.15722 0.15932 0.15968 Eigenvalues --- 0.15994 0.15999 0.16001 0.16006 0.16018 Eigenvalues --- 0.16029 0.16051 0.16152 0.16649 0.17532 Eigenvalues --- 0.18160 0.19505 0.20393 0.22050 0.22180 Eigenvalues --- 0.22854 0.22972 0.23302 0.23521 0.23785 Eigenvalues --- 0.24329 0.24665 0.24848 0.24977 0.25015 Eigenvalues --- 0.25119 0.25363 0.25443 0.26119 0.26850 Eigenvalues --- 0.29190 0.29790 0.29893 0.30764 0.31880 Eigenvalues --- 0.33152 0.33606 0.34420 0.34488 0.34549 Eigenvalues --- 0.34637 0.34677 0.34984 0.35263 0.35392 Eigenvalues --- 0.35410 0.35443 0.35488 0.35506 0.35529 Eigenvalues --- 0.35812 0.35951 0.36364 0.36675 0.37725 Eigenvalues --- 0.39232 0.40527 0.41451 0.41628 0.42285 Eigenvalues --- 0.42905 0.44886 0.45141 0.45304 0.45933 Eigenvalues --- 0.46549 0.46710 0.46932 0.47156 0.47554 Eigenvalues --- 0.47960 0.48650 0.48926 0.50722 0.51548 Eigenvalues --- 0.51968 0.53214 0.54015 0.55460 0.58345 Eigenvalues --- 0.62695 0.65841 1.22401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-3.34726313D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 1.76163218D-03 Quartic linear search produced a step of 0.13856. Iteration 1 RMS(Cart)= 0.00006586 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29255 0.00000 0.00000 0.00001 0.00001 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57102 -0.00000 -0.00000 -0.00001 -0.00001 2.57101 R4 2.54755 -0.00000 -0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 -0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 -0.00000 -0.00000 -0.00000 2.54971 R9 2.73269 -0.00000 -0.00000 -0.00000 -0.00000 2.73269 R10 2.50723 -0.00000 -0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 -0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 -0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 -0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93210 0.00000 0.00000 0.00001 0.00001 2.93210 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 -0.00000 -0.00000 -0.00000 2.06459 R21 2.95502 -0.00000 -0.00000 -0.00002 -0.00002 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88751 0.00000 0.00000 0.00001 0.00001 2.88751 R24 2.83522 -0.00000 -0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 -0.00000 -0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 -0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 -0.00000 0.00000 0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 -0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 -0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 -0.00000 0.00000 2.05113 R37 2.65429 -0.00000 -0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 0.00000 -0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 -0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 -0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 -0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 0.00000 -0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 -0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 -0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04837 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 -0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 -0.00000 0.00000 -0.00000 2.12320 A5 2.23843 0.00000 0.00000 0.00000 0.00001 2.23844 A6 1.77504 0.00000 -0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 -0.00000 -0.00000 -0.00000 1.77903 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 -0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 -0.00000 -0.00000 -0.00000 2.14666 A12 1.93240 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13578 -0.00000 0.00000 -0.00000 -0.00000 2.13578 A14 2.21485 0.00000 -0.00000 -0.00000 -0.00000 2.21484 A15 1.96941 -0.00000 -0.00000 -0.00000 -0.00001 1.96940 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87579 A17 1.88727 0.00000 -0.00000 0.00000 0.00000 1.88728 A18 1.93348 -0.00000 -0.00000 -0.00001 -0.00001 1.93348 A19 1.90466 0.00000 0.00000 0.00001 0.00001 1.90466 A20 1.89114 0.00000 0.00000 -0.00000 0.00000 1.89114 A21 1.91627 0.00000 -0.00000 0.00000 0.00000 1.91627 A22 1.92637 -0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00001 -0.00001 1.86497 A24 1.90181 -0.00000 -0.00000 0.00001 0.00001 1.90182 A25 1.92786 -0.00000 -0.00000 -0.00001 -0.00002 1.92784 A26 1.92652 0.00000 0.00000 0.00001 0.00001 1.92653 A27 1.94065 0.00000 0.00000 0.00000 0.00000 1.94065 A28 1.92501 0.00000 0.00000 0.00001 0.00001 1.92502 A29 1.87954 0.00000 0.00000 0.00001 0.00001 1.87955 A30 1.92359 -0.00000 -0.00000 -0.00000 -0.00000 1.92358 A31 1.90465 -0.00000 -0.00000 -0.00001 -0.00001 1.90463 A32 1.88904 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 -0.00000 -0.00000 -0.00000 1.93220 A35 1.93149 -0.00000 -0.00000 -0.00001 -0.00001 1.93148 A36 1.89364 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88871 A39 1.98740 -0.00000 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A58 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 -0.00000 -0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 -0.00000 0.00000 -0.00000 2.09064 A62 2.10007 -0.00000 -0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 -0.00000 -0.00000 -0.00000 -0.00000 2.08067 A65 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A66 2.10599 -0.00000 0.00000 -0.00001 -0.00001 2.10598 A67 2.13520 0.00000 -0.00000 0.00000 0.00000 2.13520 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 -0.00000 0.00000 0.00000 2.09226 A70 2.08988 -0.00000 -0.00000 -0.00000 -0.00000 2.08988 A71 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 -0.00000 0.00000 0.00000 2.07485 A74 2.13926 -0.00000 -0.00000 -0.00000 -0.00000 2.13926 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10117 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 3.13242 D119 -3.14101 0.00000 0.00000 0.00001 0.00001 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00002 -0.00001 3.11499 D122 -0.00086 -0.00000 0.00000 -0.00000 0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00001 -0.00001 -0.02153 D124 -3.13739 0.00000 0.00000 0.00001 0.00001 -3.13738 Item Value Threshold Converged? Maximum Force 0.000003 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000328 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-3.793642D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890934 8.120012 6.735567 2 9 0 -1.792337 10.948041 2.995916 3 9 0 2.395583 9.331999 -0.055729 4 8 0 1.184352 8.321303 4.471380 5 7 0 1.088231 11.290237 4.951505 6 7 0 2.380311 11.058431 5.302432 7 7 0 2.202715 12.983919 4.100485 8 7 0 -0.465259 7.306580 6.529042 9 7 0 3.545377 3.962372 12.095235 10 6 0 2.996079 12.105560 4.768886 11 6 0 1.008447 12.429702 4.233369 12 6 0 0.044395 10.326106 5.219828 13 6 0 0.057002 9.133108 4.227827 14 6 0 -1.258205 8.307034 4.409640 15 6 0 -1.273037 7.083621 3.494301 16 6 0 -1.414265 7.885430 5.841034 17 6 0 -2.157944 7.390860 8.100523 18 6 0 -0.863401 7.021887 7.818243 19 6 0 2.793433 4.484315 11.367622 20 6 0 0.071512 6.373058 8.738630 21 6 0 -0.238725 6.213943 10.098980 22 6 0 0.646751 5.595391 10.963386 23 6 0 1.877541 5.119683 10.482003 24 6 0 2.200533 5.275695 9.125357 25 6 0 1.305157 5.895151 8.269589 26 6 0 0.174623 9.632813 2.797738 27 6 0 1.247092 9.243714 1.993688 28 6 0 1.349144 9.725672 0.697512 29 6 0 0.418753 10.595257 0.149057 30 6 0 -0.651673 10.995771 0.941783 31 6 0 -0.751228 10.512492 2.236044 32 1 0 4.063569 12.240930 4.877418 33 1 0 0.069855 12.810116 3.853029 34 1 0 1.018955 7.872722 5.320274 35 1 0 -2.098652 8.958650 4.150994 36 1 0 -2.715097 7.262371 9.017287 37 1 0 -1.179616 6.587108 10.490886 38 1 0 0.397533 5.480103 12.012728 39 1 0 3.150503 4.908397 8.751899 40 1 0 1.553005 6.010316 7.220061 41 1 0 1.996167 8.568539 2.387324 42 1 0 0.533587 10.950604 -0.868299 43 1 0 -1.405649 11.680442 0.570703 44 1 0 -0.909655 10.855373 5.177092 45 1 0 0.183177 9.948560 6.235617 46 1 0 -0.412591 6.443335 3.702528 47 1 0 -2.183852 6.499830 3.644637 48 1 0 -1.230620 7.386457 2.444910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815564 0.000000 3 F 8.691253 5.427965 0.000000 4 O 4.666371 4.235260 4.794091 0.000000 5 N 5.391378 3.498443 5.533196 3.009041 0.000000 6 N 6.202758 4.768982 5.629448 3.100457 1.358806 7 N 7.519742 4.617935 5.536048 4.786921 2.198834 8 N 2.566754 5.244460 7.459621 2.825748 4.557574 9 N 9.350835 12.652603 13.334198 9.093838 10.524640 10 C 7.376269 5.235666 5.597333 4.206122 2.082783 11 C 6.327685 3.401618 5.469577 4.119045 1.349246 12 C 3.972464 2.950623 5.860703 2.424646 1.446077 13 C 4.000681 2.869083 4.884401 1.410413 2.498069 14 C 2.847933 3.042832 5.860054 2.443379 3.833911 15 C 3.767957 3.930878 5.578234 2.919812 5.039310 16 C 1.742346 4.197288 7.167937 2.969637 4.318154 17 C 1.712321 6.232514 9.540812 5.020692 5.971525 18 C 2.547343 6.287484 8.829328 4.133191 5.499624 19 C 8.184514 11.527988 12.415767 8.054178 9.507621 20 C 3.979975 7.575168 9.565427 4.821151 6.289251 21 C 4.688268 8.676342 10.944403 6.175434 7.350242 22 C 6.063281 9.903565 11.766119 7.061569 8.292701 23 C 6.765804 10.172475 11.360271 6.845324 8.323770 24 C 6.302719 9.256812 10.039122 5.654012 7.404928 25 C 4.991033 7.933334 9.072589 4.508569 6.337482 26 C 5.214662 2.374454 3.628419 2.353867 2.867132 27 C 6.393073 3.625923 2.350944 2.644567 3.600302 28 C 7.550796 4.079920 1.348105 4.030073 4.540088 29 C 7.775795 3.621875 2.354913 4.943631 4.898440 30 C 6.844867 2.350075 3.612331 4.793936 4.380850 31 C 5.527026 1.360521 4.067949 3.680287 3.370791 32 H 8.294565 6.285162 5.964897 4.880393 3.124412 33 H 6.250790 2.769427 5.725792 4.666252 2.133958 34 H 4.165506 4.771120 5.738118 0.974270 3.438052 35 H 2.830378 2.320714 6.167176 3.359609 4.029062 36 H 2.443914 7.119871 10.617063 6.082130 6.871651 37 H 4.402366 8.692971 11.469418 6.695538 7.612311 38 H 6.755114 10.770181 12.824858 8.097125 9.170365 39 H 7.132953 9.697438 9.884961 5.816916 7.708686 40 H 4.943091 7.308614 8.042427 3.609960 5.765408 41 H 6.556839 4.514994 2.590543 2.250213 3.847988 42 H 8.806724 4.510220 2.597534 5.987395 5.856032 43 H 7.272433 2.562732 4.511869 5.762569 5.055999 44 H 3.719746 2.354834 6.373984 3.362202 2.057072 45 H 3.611605 3.923937 6.697456 2.600547 2.065953 46 H 4.260605 4.763966 5.509511 2.582271 5.225406 47 H 3.560731 4.512283 6.533385 3.917406 5.946632 48 H 4.658808 3.647467 4.815358 3.288253 5.186481 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866028 6.726675 0.000000 9 N 9.892099 12.128771 7.632263 0.000000 10 C 1.326770 1.359302 6.173267 10.967617 0.000000 11 C 2.214788 1.323288 5.804163 11.829650 2.083873 12 C 2.449413 3.602117 3.330364 10.001260 3.475952 13 C 3.203031 4.410108 2.984050 10.039989 4.215019 14 C 4.648232 5.826388 2.474175 10.050814 5.714611 15 C 5.693453 6.874724 3.148312 10.340956 6.713404 16 C 4.975624 6.488964 1.307300 8.894013 6.197591 17 C 6.471179 8.142357 2.311242 7.761451 7.739003 18 C 5.757140 7.666070 1.378987 6.862260 7.073747 19 C 8.954117 11.198371 6.480441 1.169301 10.083043 20 C 6.252258 8.352120 2.458021 5.398698 7.561318 21 C 7.303101 9.368839 3.740271 4.834670 8.578170 22 C 8.055833 10.203469 4.881408 3.514238 9.288352 23 C 7.896168 10.132903 5.088922 2.592984 9.093586 24 C 6.934487 9.201416 4.239314 3.514769 8.139950 25 C 6.051399 8.272706 2.855873 4.836299 7.326890 26 C 3.629178 4.127980 4.443359 11.399971 4.237985 27 C 3.940199 4.397834 5.220543 11.628239 4.353256 28 C 4.903554 4.788004 6.568928 12.959443 4.995232 29 C 5.533490 4.949951 7.231949 14.017208 5.501495 30 C 5.311507 4.698687 6.697936 13.837753 5.402262 31 C 4.416709 4.279004 5.365584 12.592400 4.795359 32 H 2.100548 2.149054 6.898258 10.995451 1.081499 33 H 3.241509 2.154191 6.142989 12.581566 3.146106 34 H 3.464441 5.386419 1.996128 8.220325 4.704250 35 H 5.078976 5.891274 3.324518 10.951202 6.020060 36 H 7.360258 9.005328 3.354860 7.717336 8.609467 37 H 7.719188 9.653838 4.089517 5.638150 8.979478 38 H 8.948589 11.053033 5.843907 3.495602 10.154919 39 H 7.093302 9.367391 4.875049 3.496969 8.227235 40 H 5.463077 7.667139 2.496236 5.650747 6.726271 41 H 3.852918 4.740587 4.980460 10.856351 4.379746 42 H 6.442044 5.622204 8.306459 15.031949 6.259045 43 H 6.091769 5.213320 7.450960 14.727393 6.097596 44 H 3.298609 3.921306 3.823505 10.734127 4.121208 45 H 2.632499 4.225013 2.736170 9.026292 3.836192 46 H 5.626642 7.055312 2.955867 9.605115 6.694545 47 H 6.660384 7.841759 3.453143 10.520236 7.714910 48 H 5.889622 6.772024 4.155995 11.298818 6.748020 11 12 13 14 15 11 C 0.000000 12 C 2.515475 0.000000 13 C 3.431153 1.551602 0.000000 14 C 4.707990 2.535709 1.563721 0.000000 15 C 5.859350 3.902151 2.550973 1.528007 0.000000 16 C 5.394861 2.910410 2.514709 1.500332 2.483948 17 C 7.097242 4.665230 4.789488 3.907881 4.700504 18 C 6.752748 4.300432 4.265617 3.664158 4.343741 19 C 10.826492 8.915105 8.948520 8.913051 9.234812 20 C 7.606455 5.292380 5.288235 4.924284 5.460375 21 C 8.636925 6.387187 6.563491 6.147273 6.741507 22 C 9.598529 7.465316 7.630924 7.343940 7.854148 23 C 9.655937 7.626122 7.650925 7.540935 7.912721 24 C 8.748281 6.738600 6.592432 6.587099 6.858795 25 C 7.686316 5.524845 5.327110 5.223717 5.555440 26 C 3.252520 2.522724 1.519439 2.531583 3.013188 27 C 3.901749 3.609159 2.533757 3.604261 3.642649 28 C 4.464318 4.744917 3.805770 4.752967 4.655996 29 C 4.516031 5.091691 4.348001 5.118664 5.136575 30 C 3.955590 4.385730 3.843151 4.429809 4.712363 31 C 3.280467 3.093659 2.554043 3.137768 3.689533 32 H 3.127972 4.465149 5.112055 6.634428 7.549187 33 H 1.081818 2.835330 3.696083 4.727717 5.892775 34 H 4.684820 2.641770 1.925453 2.490650 3.034811 35 H 4.659298 2.757715 2.164066 1.094464 2.151423 36 H 7.965674 5.605530 5.841500 4.944115 5.710942 37 H 8.836291 6.577412 6.872936 6.320275 7.014802 38 H 10.449334 8.351763 8.606109 8.278887 8.827552 39 H 9.031918 7.174607 6.919910 7.059933 7.207054 40 H 7.101084 4.990278 4.576388 4.590891 4.797893 41 H 4.392272 3.862840 2.732499 3.840453 3.757402 42 H 5.332940 6.139593 5.431476 6.168924 6.103256 43 H 4.450211 5.054822 4.690716 5.112637 5.449384 44 H 2.654852 1.091862 2.191283 2.684119 4.146076 45 H 3.293347 1.092533 2.170738 2.847170 4.224126 46 H 6.175575 4.193679 2.780528 2.165282 1.092562 47 H 6.760234 4.699649 3.506521 2.169802 1.092244 48 H 5.800546 4.238794 2.808479 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226772 1.375378 0.000000 19 C 7.734047 6.605912 5.692961 0.000000 20 C 3.590385 2.532504 1.463610 4.229398 0.000000 21 C 4.722908 3.010375 2.498950 3.714170 1.404320 22 C 5.977504 4.391583 3.769267 2.450744 2.425944 23 C 6.326447 5.207190 4.269280 1.423683 2.805715 24 C 5.537531 4.951820 3.761040 2.450626 2.426209 25 C 4.153835 3.776082 2.485134 3.715271 1.403665 26 C 3.852215 6.211824 5.753251 10.334801 6.777229 27 C 4.871327 7.233310 6.581500 10.626086 7.424076 28 C 6.121988 8.517957 7.931622 11.975352 8.805223 29 C 6.565190 8.951724 8.557413 12.993804 9.577490 30 C 5.853070 8.155477 7.944953 12.765811 9.093035 31 C 4.509660 6.790844 6.584669 11.501707 7.752125 32 H 7.064390 8.521668 7.756411 10.193188 8.079443 33 H 5.514283 7.236895 7.077959 11.541489 8.081140 34 H 2.488355 4.249078 3.241456 7.155453 3.851208 35 H 2.115755 4.249737 4.327310 9.799586 5.695727 36 H 3.488403 1.080456 2.219080 6.601937 2.938318 37 H 4.833407 2.704991 2.726177 4.579905 2.163686 38 H 6.867170 5.048446 4.643356 2.673592 3.409308 39 H 6.178427 5.896314 4.631412 2.673828 3.409632 40 H 3.771267 4.056138 2.687027 4.590164 2.152314 41 H 4.901611 7.161299 6.329624 9.897589 6.990244 42 H 7.629192 10.017779 9.635477 14.022752 10.651786 43 H 6.494504 8.698544 8.632671 13.637815 9.852176 44 H 3.084803 4.701864 4.655474 9.624236 5.808476 45 H 2.638943 3.937074 3.487900 7.937814 4.365977 46 H 2.766983 4.825601 4.180558 8.536394 5.059805 47 H 2.708563 4.544175 4.408528 9.406390 5.572388 48 H 3.437493 5.731136 5.398192 10.209321 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788948 2.427920 1.403265 0.000000 25 C 2.414927 2.789247 2.413245 1.384833 0.000000 26 C 8.072649 9.121485 9.072827 7.945284 6.722304 27 C 8.779687 9.701863 9.458149 8.216746 7.113591 28 C 10.160766 11.087865 10.827308 9.568476 8.485940 29 C 10.891701 11.916391 11.784725 10.585199 9.424423 30 C 10.338793 11.457859 11.486562 10.383892 9.140144 31 C 8.975853 10.114284 10.197483 9.143280 7.870973 32 H 9.060851 9.637264 9.322138 8.368416 7.706138 33 H 9.089369 10.146046 10.312797 9.439530 8.297513 34 H 5.212421 6.096679 5.912685 4.755978 3.562465 35 H 6.809645 8.078207 8.404132 7.536009 6.159039 36 H 2.898564 4.227072 5.275303 5.303015 4.311703 37 H 1.085411 2.131285 3.391109 3.874258 3.403978 38 H 2.146108 1.084675 2.159502 3.410206 3.873906 39 H 3.873751 3.410485 2.158317 1.084814 2.147465 40 H 3.397048 3.873750 3.396883 2.142221 1.084527 41 H 8.367107 9.176566 8.799573 7.502377 6.498117 42 H 11.971367 12.987682 12.831025 11.612771 10.471577 43 H 11.046827 12.216712 12.331130 11.278627 10.004544 44 H 6.798382 7.973143 8.295100 7.509651 6.250818 45 H 5.389891 6.443352 6.649865 5.852861 4.671831 46 H 6.402925 7.386561 7.277227 6.131792 4.910113 47 H 6.747132 7.899013 8.071511 7.124579 5.824861 48 H 7.806627 8.904879 8.910319 7.801057 6.525415 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386640 0.000000 29 C 2.828677 2.432176 1.386581 0.000000 30 C 2.446423 2.789536 2.382454 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393997 1.385128 32 H 5.123597 5.023122 5.582674 6.192764 6.266829 33 H 3.349608 4.190735 4.594308 4.329751 3.505396 34 H 3.189671 3.605251 4.991230 5.874855 5.631661 35 H 2.730124 3.991144 4.939854 5.003131 4.067265 36 H 7.256188 8.303951 9.581470 9.978710 9.132894 37 H 8.384200 9.227613 10.590344 11.205957 10.530925 38 H 10.109933 10.736279 12.122894 12.919441 12.413269 39 H 8.162597 8.251749 9.556369 10.668258 10.607099 40 H 5.880422 6.153326 7.509266 8.503371 8.314574 41 H 2.149218 1.082555 2.147804 3.406709 3.871963 42 H 3.912194 3.407864 2.148803 1.083730 2.164089 43 H 3.413170 3.872927 3.380249 2.164221 1.083954 44 H 2.886457 4.169299 5.142473 5.207059 4.245480 45 H 3.452359 4.429750 5.663900 6.125351 5.460613 46 H 3.366932 3.676520 4.786185 5.527815 5.329497 47 H 4.011886 4.693177 5.619045 5.980398 5.465023 48 H 2.673071 3.129226 3.896217 4.276420 3.952432 31 32 33 34 35 31 C 0.000000 32 H 5.757311 0.000000 33 H 2.927097 4.162103 0.000000 34 H 4.428816 5.342944 5.237506 0.000000 35 H 2.810162 7.019546 4.430011 3.502274 0.000000 36 H 7.772087 9.374161 8.074838 5.289951 5.190200 37 H 9.150660 9.537700 9.184125 5.763831 6.831037 38 H 11.055685 10.491009 10.973476 7.134406 8.951988 39 H 9.438525 8.343341 9.794207 5.010665 8.070099 40 H 7.100670 7.114174 7.731360 2.713477 5.607713 41 H 3.368979 4.895016 4.883641 3.168800 4.475518 42 H 3.388161 6.865784 5.095466 6.928736 6.007485 43 H 2.136758 6.983859 3.771861 6.552546 4.550483 44 H 2.965203 5.171319 2.556092 3.554749 2.462549 45 H 4.145807 4.707135 3.725329 2.417743 3.245353 46 H 4.338581 7.418119 6.386807 2.590283 3.061165 47 H 4.487539 8.573812 6.703905 3.866596 2.511862 48 H 3.169470 7.583630 5.752401 3.683036 2.477094 36 37 38 39 40 36 H 0.000000 37 H 2.232750 0.000000 38 H 4.673073 2.455375 0.000000 39 H 6.325890 4.959040 4.305659 0.000000 40 H 4.797328 4.300953 4.958418 2.472398 0.000000 41 H 8.237626 8.926330 10.234377 7.432155 5.486004 42 H 11.040011 12.288460 13.995205 11.657818 9.532430 43 H 9.621788 11.153617 13.138327 11.556430 9.225938 44 H 5.560250 6.821097 8.793645 8.039319 5.806289 45 H 4.832524 5.591411 7.306714 6.367098 4.284311 46 H 5.849703 6.833067 8.404972 6.367717 4.052667 47 H 5.452436 6.920060 8.816368 7.554610 5.194938 48 H 6.739081 8.085746 9.890815 8.069270 5.695998 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522702 0.000000 44 H 4.632085 6.216009 4.705908 0.000000 45 H 4.472219 7.182792 6.133110 1.771177 0.000000 46 H 3.471075 6.488697 6.182376 4.678406 4.365556 47 H 4.830419 6.896409 6.073995 4.789859 4.920339 48 H 3.436973 5.176188 4.688454 4.427326 4.788805 46 47 48 46 H 0.000000 47 H 1.773108 0.000000 48 H 1.772076 1.770340 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417646 0.0696918 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8170843843 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000006 -0.000014 0.000015 Rot= 1.000000 0.000000 -0.000001 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2560. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1727 1608. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2835 864. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 5 cycles NFock= 5 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000341 0.000000430 0.000002361 2 9 -0.000001607 0.000000505 0.000001955 3 9 -0.000004097 0.000000488 -0.000000552 4 8 -0.000000850 -0.000000500 -0.000000254 5 7 -0.000000962 -0.000001495 -0.000000776 6 7 0.000000725 -0.000000568 -0.000001162 7 7 -0.000000153 -0.000001202 -0.000000654 8 7 -0.000000006 0.000000254 -0.000000216 9 7 0.000003279 -0.000001152 -0.000002195 10 6 0.000000993 0.000000310 -0.000001110 11 6 0.000000004 0.000001295 0.000000730 12 6 0.000000817 0.000002261 0.000001069 13 6 -0.000001335 -0.000001225 0.000000197 14 6 0.000000529 0.000001371 0.000000524 15 6 -0.000001973 -0.000000327 0.000000778 16 6 0.000001056 -0.000000181 0.000001053 17 6 0.000001469 0.000000537 0.000001218 18 6 0.000000860 -0.000000052 0.000000970 19 6 0.000002171 -0.000000984 -0.000001906 20 6 0.000001396 -0.000000074 -0.000000256 21 6 0.000002478 -0.000000624 0.000000447 22 6 0.000002307 -0.000000212 -0.000000687 23 6 0.000002901 -0.000000834 -0.000001259 24 6 0.000001100 -0.000000417 -0.000001424 25 6 0.000001523 -0.000000432 -0.000000727 26 6 -0.000001480 0.000000714 -0.000000223 27 6 -0.000002242 -0.000000171 -0.000000735 28 6 -0.000001069 -0.000000404 -0.000001504 29 6 -0.000003278 0.000000614 0.000000364 30 6 -0.000002144 0.000000683 0.000000679 31 6 -0.000000464 0.000000191 0.000000450 32 1 0.000000447 -0.000000682 -0.000001874 33 1 -0.000000536 -0.000000463 0.000000331 34 1 -0.000000132 0.000000316 -0.000000619 35 1 -0.000000827 0.000000905 0.000001353 36 1 0.000001784 0.000000364 0.000001771 37 1 0.000002607 -0.000000256 0.000000837 38 1 0.000003323 -0.000000577 -0.000000211 39 1 0.000001339 -0.000000823 -0.000002019 40 1 0.000000622 -0.000000436 -0.000000906 41 1 -0.000001793 0.000000164 -0.000000846 42 1 -0.000003202 0.000000416 0.000000033 43 1 -0.000002293 0.000000709 0.000001293 44 1 0.000000383 0.000000057 0.000000927 45 1 0.000000673 -0.000000346 0.000000310 46 1 -0.000001394 0.000000534 0.000000360 47 1 -0.000001400 0.000000719 0.000001364 48 1 -0.000001890 0.000000597 0.000000738 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004097 RMS 0.000001270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001273 RMS 0.000000272 Search for a local minimum. Step number 37 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -3.97D-10 DEPred=-3.79D-10 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.67D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 ITU= 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00276 0.00361 0.00523 0.00755 Eigenvalues --- 0.00808 0.00896 0.01023 0.01282 0.01632 Eigenvalues --- 0.01704 0.01820 0.01918 0.02034 0.02047 Eigenvalues --- 0.02113 0.02122 0.02125 0.02141 0.02170 Eigenvalues --- 0.02177 0.02189 0.02207 0.02216 0.02229 Eigenvalues --- 0.02241 0.02249 0.02251 0.02264 0.02372 Eigenvalues --- 0.02408 0.02469 0.03637 0.04222 0.04504 Eigenvalues --- 0.05009 0.05039 0.05202 0.05333 0.05596 Eigenvalues --- 0.05627 0.05882 0.06333 0.06781 0.06924 Eigenvalues --- 0.08070 0.08471 0.08572 0.09652 0.12401 Eigenvalues --- 0.14951 0.15562 0.15836 0.15899 0.15969 Eigenvalues --- 0.15991 0.15999 0.16002 0.16006 0.16020 Eigenvalues --- 0.16038 0.16050 0.16209 0.16721 0.17589 Eigenvalues --- 0.18445 0.19443 0.20392 0.22045 0.22144 Eigenvalues --- 0.22848 0.23069 0.23257 0.23653 0.23781 Eigenvalues --- 0.24241 0.24396 0.24936 0.24980 0.25016 Eigenvalues --- 0.25159 0.25336 0.25416 0.26055 0.26445 Eigenvalues --- 0.29048 0.29806 0.30027 0.30737 0.31966 Eigenvalues --- 0.33088 0.33646 0.34426 0.34492 0.34547 Eigenvalues --- 0.34665 0.34744 0.35018 0.35265 0.35391 Eigenvalues --- 0.35408 0.35444 0.35490 0.35522 0.35535 Eigenvalues --- 0.35797 0.35953 0.36343 0.36684 0.37681 Eigenvalues --- 0.39180 0.40348 0.41458 0.41671 0.42285 Eigenvalues --- 0.43019 0.44832 0.45155 0.45312 0.45882 Eigenvalues --- 0.46534 0.46695 0.46917 0.47170 0.47570 Eigenvalues --- 0.47956 0.48705 0.48861 0.50672 0.51290 Eigenvalues --- 0.52251 0.53188 0.54079 0.55242 0.58275 Eigenvalues --- 0.62661 0.65861 1.22477 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-8.18094297D-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= 1.70711452D-03 Quartic linear search produced a step of -0.03396. Iteration 1 RMS(Cart)= 0.00004931 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 -0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 -0.00000 -0.00000 0.00000 0.00000 2.66529 R6 1.84110 -0.00000 -0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 -0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73269 -0.00000 0.00000 -0.00001 -0.00001 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 -0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 -0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 -0.00000 0.00000 0.00000 2.04374 R17 2.04434 0.00000 -0.00000 0.00000 0.00000 2.04434 R18 2.93210 0.00000 -0.00000 0.00001 0.00001 2.93211 R19 2.06332 -0.00000 -0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00001 -0.00001 2.95500 R22 2.87132 0.00000 -0.00000 0.00000 0.00000 2.87133 R23 2.88751 0.00000 -0.00000 0.00000 0.00000 2.88752 R24 2.83522 0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 -0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 -0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 -0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 -0.00000 -0.00000 0.00000 0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 -0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 -0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 -0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 -0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 -0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 -0.00000 0.00000 0.00000 2.04795 R50 2.61751 0.00000 -0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 -0.00000 0.00000 0.00000 2.04838 A1 1.55993 0.00000 0.00000 -0.00000 -0.00000 1.55992 A2 1.85436 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1.89114 A21 1.91627 -0.00000 -0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 0.00000 -0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 -0.00000 -0.00001 -0.00001 1.90181 A25 1.92784 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 -0.00000 -0.00000 -0.00000 1.92653 A27 1.94065 0.00000 -0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 -0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 -0.00000 0.00000 0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90463 0.00000 0.00000 -0.00000 -0.00000 1.90463 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 -0.00000 -0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 -0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 -0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 0.00000 -0.00000 0.00000 0.00000 1.88872 A39 1.98740 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3.13242 D119 -3.14100 -0.00000 -0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 -0.00000 0.00000 0.00000 -0.00459 D121 3.11499 0.00000 0.00000 0.00001 0.00001 3.11500 D122 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00001 0.00001 -0.02152 D124 -3.13738 -0.00000 -0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000270 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.474598D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890908 8.120074 6.735570 2 9 0 -1.792296 10.948044 2.995951 3 9 0 2.395561 9.331972 -0.055765 4 8 0 1.184374 8.321269 4.471369 5 7 0 1.088228 11.290240 4.951497 6 7 0 2.380337 11.058447 5.302332 7 7 0 2.202621 12.983993 4.100498 8 7 0 -0.465259 7.306563 6.529037 9 7 0 3.545338 3.962344 12.095252 10 6 0 2.996047 12.105619 4.768805 11 6 0 1.008373 12.429745 4.233433 12 6 0 0.044431 10.326077 5.219839 13 6 0 0.057030 9.133085 4.227822 14 6 0 -1.258181 8.307026 4.409632 15 6 0 -1.273021 7.083601 3.494306 16 6 0 -1.414250 7.885434 5.841029 17 6 0 -2.157927 7.390922 8.100532 18 6 0 -0.863399 7.021901 7.818246 19 6 0 2.793403 4.484285 11.367629 20 6 0 0.071504 6.373059 8.738634 21 6 0 -0.238744 6.213928 10.098979 22 6 0 0.646725 5.595367 10.963385 23 6 0 1.877519 5.119664 10.482008 24 6 0 2.200521 5.275693 9.125367 25 6 0 1.305153 5.895158 8.269598 26 6 0 0.174648 9.632799 2.797735 27 6 0 1.247098 9.243688 1.993668 28 6 0 1.349141 9.725655 0.697493 29 6 0 0.418756 10.595260 0.149060 30 6 0 -0.651653 10.995785 0.941804 31 6 0 -0.751198 10.512497 2.236061 32 1 0 4.063542 12.241008 4.877275 33 1 0 0.069750 12.810144 3.853151 34 1 0 1.018978 7.872685 5.320261 35 1 0 -2.098621 8.958646 4.150977 36 1 0 -2.715074 7.262469 9.017304 37 1 0 -1.179639 6.587085 10.490882 38 1 0 0.397498 5.480065 12.012725 39 1 0 3.150495 4.908400 8.751913 40 1 0 1.553010 6.010335 7.220074 41 1 0 1.996169 8.568501 2.387293 42 1 0 0.533583 10.950613 -0.868295 43 1 0 -1.405624 11.680470 0.570738 44 1 0 -0.909635 10.855318 5.177141 45 1 0 0.183253 9.948516 6.235617 46 1 0 -0.412589 6.443304 3.702552 47 1 0 -2.183850 6.499829 3.644634 48 1 0 -1.230581 7.386428 2.444912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815508 0.000000 3 F 8.691242 5.427965 0.000000 4 O 4.666370 4.235253 4.794105 0.000000 5 N 5.391326 3.498382 5.533227 3.009078 0.000000 6 N 6.202759 4.768904 5.629401 3.100478 1.358808 7 N 7.519664 4.617843 5.536154 4.786999 2.198834 8 N 2.566754 5.244436 7.459638 2.825759 4.557591 9 N 9.350837 12.652573 13.334246 9.093842 10.524670 10 C 7.376244 5.235573 5.597337 4.206178 2.082785 11 C 6.327586 3.401551 5.469708 4.119122 1.349246 12 C 3.972418 2.950608 5.860722 2.424650 1.446074 13 C 4.000666 2.869074 4.884404 1.410413 2.498077 14 C 2.847935 3.042820 5.860045 2.443377 3.833904 15 C 3.767974 3.930893 5.578232 2.919806 5.039317 16 C 1.742348 4.197257 7.167937 2.969641 4.318144 17 C 1.712321 6.232460 9.540813 5.020692 5.971484 18 C 2.547344 6.287446 8.829343 4.133197 5.499619 19 C 8.184517 11.527958 12.415808 8.054180 9.507649 20 C 3.979976 7.575133 9.565452 4.821157 6.289261 21 C 4.688270 8.676312 10.944432 6.175447 7.350263 22 C 6.063284 9.903534 11.766152 7.061578 8.292726 23 C 6.765807 10.172443 11.360307 6.845327 8.323793 24 C 6.302720 9.256776 10.039155 5.654006 7.404942 25 C 4.991034 7.933297 9.072616 4.508564 6.337489 26 C 5.214645 2.374453 3.628418 2.353871 2.867129 27 C 6.393062 3.625923 2.350944 2.644578 3.600329 28 C 7.550780 4.079922 1.348103 4.030085 4.540104 29 C 7.775766 3.621877 2.354912 4.943639 4.898427 30 C 6.844830 2.350077 3.612330 4.793940 4.380813 31 C 5.526991 1.360521 4.067948 3.680288 3.370751 32 H 8.294560 6.285059 5.964858 4.880442 3.124414 33 H 6.250647 2.769373 5.725968 4.666324 2.133956 34 H 4.165514 4.771112 5.738132 0.974269 3.438090 35 H 2.830379 2.320695 6.167149 3.359607 4.029041 36 H 2.443914 7.119809 10.617063 6.082128 6.871597 37 H 4.402370 8.692946 11.469448 6.695558 7.612337 38 H 6.755118 10.770153 12.824894 8.097139 9.170397 39 H 7.132954 9.697401 9.884994 5.816903 7.708695 40 H 4.943091 7.308574 8.042450 3.609943 5.765402 41 H 6.556838 4.514992 2.590547 2.250224 3.848033 42 H 8.806694 4.510223 2.597530 5.987403 5.856018 43 H 7.272389 2.562736 4.511868 5.762572 5.055949 44 H 3.719637 2.354842 6.374027 3.362201 2.057069 45 H 3.611595 3.923938 6.697456 2.600528 2.065954 46 H 4.260612 4.763985 5.509543 2.582271 5.225428 47 H 3.560760 4.512285 6.533376 3.917406 5.946631 48 H 4.658827 3.647503 4.815334 3.288232 5.186482 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866091 6.726707 0.000000 9 N 9.892202 12.128855 7.632263 0.000000 10 C 1.326771 1.359301 6.173329 10.967747 0.000000 11 C 2.214789 1.323288 5.804169 11.829677 2.083874 12 C 2.449413 3.602114 3.330352 10.001237 3.475952 13 C 3.203021 4.410132 2.984050 10.039985 4.215026 14 C 4.648230 5.826383 2.474172 10.050811 5.714610 15 C 5.693451 6.874749 3.148299 10.340943 6.713416 16 C 4.975650 6.488952 1.307299 8.894012 6.197608 17 C 6.471205 8.142302 2.311242 7.761454 7.739006 18 C 5.757199 7.666072 1.378988 6.862261 7.073797 19 C 8.954220 11.198449 6.480440 1.169300 10.083168 20 C 6.252338 8.352150 2.458020 5.398699 7.561398 21 C 7.303202 9.368875 3.740274 4.834668 8.578266 22 C 8.055940 10.203521 4.881408 3.514234 9.288462 23 C 7.896265 10.132967 5.088921 2.592984 9.093698 24 C 6.934563 9.201478 4.239310 3.514774 8.140048 25 C 6.051466 8.272752 2.855867 4.836303 7.326971 26 C 3.629124 4.127997 4.443362 11.399975 4.237953 27 C 3.940158 4.397913 5.220555 11.628263 4.353259 28 C 4.903493 4.788072 6.568938 12.959473 4.995209 29 C 5.533404 4.949958 7.231951 14.017225 5.501424 30 C 5.311412 4.698638 6.697930 13.837753 5.402165 31 C 4.416626 4.278956 5.365576 12.592393 4.795276 32 H 2.100549 2.149054 6.898340 10.995636 1.081499 33 H 3.241509 2.154192 6.142963 12.581554 3.146107 34 H 3.464491 5.386492 1.996145 8.220326 4.704321 35 H 5.078961 5.891235 3.324518 10.951201 6.020033 36 H 7.360277 9.005251 3.354860 7.717340 8.609457 37 H 7.719297 9.653866 4.089524 5.638145 8.979573 38 H 8.948707 11.053087 5.843909 3.495595 10.155038 39 H 7.093365 9.367461 4.875042 3.496976 8.227330 40 H 5.463116 7.667180 2.496227 5.650752 6.726333 41 H 3.852904 4.740702 4.980478 10.856384 4.379790 42 H 6.441953 5.622207 8.306461 15.031970 6.258967 43 H 6.091666 5.213234 7.450951 14.727386 6.097477 44 H 3.298613 3.921296 3.823448 10.734064 4.121207 45 H 2.632516 4.225009 2.736161 9.026250 3.836201 46 H 5.626657 7.055373 2.955843 9.605090 6.694588 47 H 6.660387 7.841767 3.453137 10.520236 7.714919 48 H 5.889593 6.772044 4.155981 11.298797 6.748009 11 12 13 14 15 11 C 0.000000 12 C 2.515473 0.000000 13 C 3.431188 1.551607 0.000000 14 C 4.707985 2.535705 1.563716 0.000000 15 C 5.859379 3.902152 2.550974 1.528009 0.000000 16 C 5.394833 2.910389 2.514704 1.500331 2.483947 17 C 7.097158 4.665180 4.789472 3.907880 4.700513 18 C 6.752717 4.300401 4.265610 3.664157 4.343737 19 C 10.826515 8.915083 8.948515 8.913046 9.234797 20 C 7.606445 5.292353 5.288230 4.924281 5.460366 21 C 8.636916 6.387172 6.563493 6.147274 6.741496 22 C 9.598530 7.465300 7.630924 7.343939 7.854134 23 C 9.655951 7.626097 7.650919 7.540930 7.912707 24 C 8.748297 6.738564 6.592418 6.587090 6.858781 25 C 7.686322 5.524807 5.327095 5.223708 5.555430 26 C 3.252573 2.522732 1.519440 2.531578 3.013199 27 C 3.901859 3.609177 2.533760 3.604253 3.642649 28 C 4.464425 4.744932 3.805773 4.752958 4.656001 29 C 4.516092 5.091697 4.348000 5.118653 5.136587 30 C 3.955597 4.385730 3.843149 4.429801 4.712382 31 C 3.280461 3.093656 2.554040 3.137761 3.689553 32 H 3.127972 4.465150 5.112055 6.634428 7.549196 33 H 1.081818 2.835325 3.696120 4.727700 5.892801 34 H 4.684880 2.641772 1.925455 2.490652 3.034803 35 H 4.659264 2.757718 2.164063 1.094464 2.151424 36 H 7.965565 5.605471 5.841481 4.944116 5.710957 37 H 8.836274 6.577409 6.872946 6.320282 7.014794 38 H 10.449335 8.351753 8.606113 8.278888 8.827538 39 H 9.031942 7.174566 6.919891 7.059921 7.207040 40 H 7.101090 4.990228 4.576363 4.590878 4.797885 41 H 4.392400 3.862858 2.732501 3.840445 3.757394 42 H 5.332999 6.139600 5.431475 6.168913 6.103268 43 H 4.450183 5.054817 4.690713 5.112629 5.449406 44 H 2.654838 1.091862 2.191286 2.684091 4.146062 45 H 3.293336 1.092533 2.170737 2.847181 4.224128 46 H 6.175633 4.193679 2.780534 2.165282 1.092561 47 H 6.760242 4.699646 3.506521 2.169803 1.092244 48 H 5.800584 4.238798 2.808473 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226772 1.375378 0.000000 19 C 7.734046 6.605916 5.692962 0.000000 20 C 3.590384 2.532505 1.463609 4.229399 0.000000 21 C 4.722910 3.010377 2.498951 3.714169 1.404320 22 C 5.977504 4.391585 3.769267 2.450743 2.425944 23 C 6.326445 5.207194 4.269281 1.423683 2.805716 24 C 5.537526 4.951823 3.761039 2.450627 2.426209 25 C 4.153830 3.776085 2.485133 3.715272 1.403665 26 C 3.852210 6.211809 5.753248 10.334803 6.777228 27 C 4.871326 7.233307 6.581508 10.626106 7.424089 28 C 6.121985 8.517950 7.931628 11.975377 8.805237 29 C 6.565179 8.951703 8.557408 12.993816 9.577492 30 C 5.853054 8.155445 7.944938 12.765809 9.093025 31 C 4.509644 6.790812 6.584651 11.501698 7.752111 32 H 7.064421 8.521701 7.756490 10.193366 8.079560 33 H 5.514225 7.236764 7.077888 11.541472 8.081089 34 H 2.488365 4.249086 3.241467 7.155452 3.851216 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219080 6.601943 2.938320 37 H 4.833414 2.704991 2.726180 4.579904 2.163687 38 H 6.867172 5.048448 4.643358 2.673591 3.409308 39 H 6.178420 5.896317 4.631411 2.673829 3.409632 40 H 3.771259 4.056141 2.687025 4.590165 2.152314 41 H 4.901615 7.161306 6.329640 9.897618 6.990267 42 H 7.629181 10.017758 9.635472 14.022768 10.651788 43 H 6.494485 8.698504 8.632649 13.637806 9.852159 44 H 3.084735 4.701753 4.655390 9.624172 5.808400 45 H 2.638943 3.937044 3.487875 7.937773 4.365944 46 H 2.766975 4.825599 4.180543 8.536366 5.059783 47 H 2.708568 4.544199 4.408535 9.406387 5.572390 48 H 3.437493 5.731145 5.398186 10.209297 6.506403 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788946 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072654 9.121489 9.072828 7.945279 6.722298 27 C 8.779706 9.701883 9.458167 8.216759 7.113601 28 C 10.160784 11.087886 10.827329 9.568493 8.485954 29 C 10.891706 11.916398 11.784734 10.585205 9.424426 30 C 10.338786 11.457853 11.486557 10.383884 9.140134 31 C 8.975844 10.114274 10.197472 9.143265 7.870957 32 H 9.060991 9.637423 9.322299 8.368557 7.706256 33 H 9.089312 10.146001 10.312771 9.439512 8.297485 34 H 5.212436 6.096688 5.912685 4.755969 3.562457 35 H 6.809651 8.078211 8.404132 7.536002 6.159033 36 H 2.898563 4.227074 5.275309 5.303021 4.311709 37 H 1.085411 2.131284 3.391109 3.874257 3.403978 38 H 2.146109 1.084675 2.159501 3.410205 3.873905 39 H 3.873749 3.410484 2.158316 1.084814 2.147465 40 H 3.397047 3.873749 3.396883 2.142221 1.084527 41 H 8.367135 9.176595 8.799600 7.502399 6.498137 42 H 11.971373 12.987691 12.831037 11.612781 10.471582 43 H 11.046812 12.216699 12.331118 11.278613 10.004528 44 H 6.798315 7.973078 8.295032 7.509579 6.250741 45 H 5.389879 6.443330 6.649825 5.852802 4.671772 46 H 6.402899 7.386531 7.277200 6.131768 4.910093 47 H 6.747128 7.899008 8.071509 7.124581 5.824866 48 H 7.806615 8.904862 8.910298 7.801035 6.525397 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828674 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393996 1.385128 32 H 5.123547 5.023094 5.582611 6.192655 6.266703 33 H 3.349690 4.190876 4.594463 4.329874 3.505462 34 H 3.189676 3.605261 4.991241 5.874862 5.631665 35 H 2.730110 3.991124 4.939829 5.003102 4.067240 36 H 7.256170 8.303945 9.581460 9.978685 9.132856 37 H 8.384211 9.227635 10.590364 11.205964 10.530921 38 H 10.109941 10.736302 12.122917 12.919451 12.413266 39 H 8.162588 8.251758 9.556385 10.668264 10.607091 40 H 5.880409 6.153330 7.509276 8.503370 8.314561 41 H 2.149216 1.082555 2.147806 3.406710 3.871964 42 H 3.912191 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083954 44 H 2.886485 4.169335 5.142514 5.207097 4.245511 45 H 3.452359 4.429750 5.663901 6.125350 5.460613 46 H 3.366960 3.676546 4.786219 5.527855 5.329537 47 H 4.011889 4.693171 5.619040 5.980397 5.465028 48 H 2.673077 3.129206 3.896206 4.276430 3.952461 31 32 33 34 35 31 C 0.000000 32 H 5.757211 0.000000 33 H 2.927135 4.162105 0.000000 34 H 4.428816 5.343019 5.237552 0.000000 35 H 2.810143 7.019520 4.429963 3.502280 0.000000 36 H 7.772049 9.374184 8.074678 5.289957 5.190200 37 H 9.150655 9.537839 9.184057 5.763854 6.831049 38 H 11.055678 10.491181 10.973427 7.134420 8.951995 39 H 9.438508 8.343477 9.794203 5.010647 8.070088 40 H 7.100649 7.114265 7.731341 2.713453 5.607701 41 H 3.368978 4.895033 4.883786 3.168811 4.475500 42 H 3.388161 6.865661 5.095591 6.928742 6.007455 43 H 2.136758 6.983712 3.771887 6.552548 4.550459 44 H 2.965228 5.171320 2.556069 3.554734 2.462532 45 H 4.145807 4.707149 3.725311 2.417724 3.245384 46 H 4.338614 7.418159 6.386860 2.590269 3.061165 47 H 4.487546 8.573823 6.703899 3.866596 2.511857 48 H 3.169500 7.583606 5.752451 3.683014 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232742 0.000000 38 H 4.673073 2.455374 0.000000 39 H 6.325897 4.959038 4.305658 0.000000 40 H 4.797334 4.300954 4.958417 2.472398 0.000000 41 H 8.237632 8.926362 10.234409 7.432173 5.486016 42 H 11.039984 12.288467 13.995216 11.657828 9.532433 43 H 9.621739 11.153605 13.138315 11.556417 9.225920 44 H 5.560128 6.821038 8.793585 8.039246 5.806208 45 H 4.832487 5.591420 7.306704 6.367027 4.284233 46 H 5.849706 6.833042 8.404941 6.367695 4.052653 47 H 5.452468 6.920056 8.816361 7.554613 5.194949 48 H 6.739097 8.085740 9.890799 8.069245 5.695979 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632114 6.216048 4.705935 0.000000 45 H 4.472214 7.182791 6.133111 1.771177 0.000000 46 H 3.471093 6.488738 6.182417 4.678390 4.365541 47 H 4.830411 6.896408 6.074002 4.789831 4.920346 48 H 3.436937 5.176199 4.688493 4.427333 4.788806 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417658 0.0696914 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8176790833 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000045 0.000002 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 3447. Iteration 1 A*A^-1 deviation from orthogonality is 3.08D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3447. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2392 621. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 5 cycles NFock= 5 Conv=0.33D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001135 0.000000708 0.000002188 2 9 -0.000001224 0.000001134 0.000001601 3 9 -0.000002950 0.000000018 -0.000001234 4 8 -0.000000534 -0.000000022 -0.000001351 5 7 0.000000882 -0.000000315 -0.000000194 6 7 0.000000244 -0.000000674 -0.000000891 7 7 -0.000000024 0.000000138 0.000000158 8 7 0.000000680 0.000000168 0.000000381 9 7 0.000003416 -0.000001688 -0.000002358 10 6 0.000000402 -0.000000400 -0.000001685 11 6 -0.000000206 -0.000000478 -0.000002009 12 6 -0.000000170 0.000000001 0.000000565 13 6 0.000000044 0.000000974 0.000000617 14 6 -0.000001567 -0.000000699 0.000000335 15 6 -0.000001549 0.000001023 0.000001062 16 6 -0.000000234 0.000000034 0.000000894 17 6 0.000001381 -0.000000097 0.000001347 18 6 0.000000817 0.000000237 0.000001021 19 6 0.000002100 0.000000006 -0.000001493 20 6 0.000001455 -0.000000069 -0.000000135 21 6 0.000002160 -0.000000249 0.000000319 22 6 0.000002517 -0.000000533 -0.000000148 23 6 0.000002553 -0.000001076 -0.000001516 24 6 0.000001725 -0.000000750 -0.000001636 25 6 0.000001412 -0.000000366 -0.000000844 26 6 -0.000001581 0.000000413 0.000001197 27 6 -0.000001723 0.000000292 -0.000000490 28 6 -0.000002664 0.000000123 -0.000000362 29 6 -0.000002785 0.000000524 0.000000116 30 6 -0.000002378 0.000000684 0.000000851 31 6 -0.000000993 -0.000000057 0.000000050 32 1 0.000000307 -0.000000733 -0.000001708 33 1 -0.000000291 0.000000190 0.000001150 34 1 -0.000000640 0.000000350 -0.000000530 35 1 -0.000000486 0.000000564 0.000001644 36 1 0.000001701 0.000000342 0.000001631 37 1 0.000002671 -0.000000308 0.000000794 38 1 0.000003215 -0.000000533 -0.000000308 39 1 0.000001254 -0.000000823 -0.000002074 40 1 0.000000687 -0.000000507 -0.000000837 41 1 -0.000001732 -0.000000144 -0.000000985 42 1 -0.000003362 0.000000440 0.000000078 43 1 -0.000002205 0.000000672 0.000001301 44 1 0.000000667 0.000000230 0.000000880 45 1 0.000000609 -0.000000112 0.000000237 46 1 -0.000001324 0.000000244 0.000000325 47 1 -0.000001358 0.000000714 0.000001310 48 1 -0.000002054 0.000000412 0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003416 RMS 0.000001226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001179 RMS 0.000000238 Search for a local minimum. Step number 38 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -1.04D-10 DEPred=-1.47D-10 R= 7.03D-01 Trust test= 7.03D-01 RLast= 2.41D-04 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00175 0.00289 0.00343 0.00512 0.00659 Eigenvalues --- 0.00814 0.00873 0.00952 0.01253 0.01625 Eigenvalues --- 0.01707 0.01820 0.01921 0.02030 0.02047 Eigenvalues --- 0.02107 0.02122 0.02128 0.02142 0.02174 Eigenvalues --- 0.02184 0.02207 0.02210 0.02216 0.02230 Eigenvalues --- 0.02241 0.02250 0.02260 0.02264 0.02395 Eigenvalues --- 0.02473 0.02661 0.03734 0.04416 0.04522 Eigenvalues --- 0.05001 0.05065 0.05322 0.05480 0.05598 Eigenvalues --- 0.05636 0.05922 0.06496 0.06806 0.06989 Eigenvalues --- 0.08191 0.08477 0.08655 0.09616 0.12337 Eigenvalues --- 0.14915 0.15694 0.15788 0.15896 0.15970 Eigenvalues --- 0.15985 0.15998 0.16001 0.16006 0.16025 Eigenvalues --- 0.16038 0.16061 0.16219 0.16691 0.17797 Eigenvalues --- 0.18391 0.19388 0.20366 0.22051 0.22200 Eigenvalues --- 0.22885 0.23102 0.23234 0.23692 0.23783 Eigenvalues --- 0.24173 0.24673 0.24966 0.24983 0.25103 Eigenvalues --- 0.25139 0.25367 0.25444 0.26120 0.26392 Eigenvalues --- 0.29473 0.29800 0.30508 0.31012 0.32107 Eigenvalues --- 0.33143 0.33615 0.34429 0.34498 0.34558 Eigenvalues --- 0.34678 0.34746 0.34935 0.35264 0.35393 Eigenvalues --- 0.35417 0.35443 0.35490 0.35526 0.35547 Eigenvalues --- 0.35794 0.35952 0.36240 0.36642 0.38096 Eigenvalues --- 0.39097 0.40325 0.41464 0.41658 0.42292 Eigenvalues --- 0.43031 0.44963 0.45160 0.45383 0.46076 Eigenvalues --- 0.46555 0.46692 0.46918 0.47166 0.47584 Eigenvalues --- 0.47949 0.48752 0.49137 0.50685 0.51052 Eigenvalues --- 0.52159 0.53167 0.54090 0.55216 0.58337 Eigenvalues --- 0.62723 0.66318 1.22555 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-6.03651323D-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= 1.75289386D-03 Quartic linear search produced a step of -0.24179. Iteration 1 RMS(Cart)= 0.00001298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 -0.00000 0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 -0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 -0.00000 0.00000 2.54754 R5 2.66529 -0.00000 -0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 -0.00000 0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 -0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 0.00000 2.47044 R14 2.60591 0.00000 -0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 -0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 -0.00000 -0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 -0.00000 0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 -0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 0.00000 -0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87133 -0.00000 -0.00000 0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 -0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 -0.00000 0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 -0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 0.00000 -0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 -0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 -0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 -0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 -0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 -0.00000 0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 0.00000 -0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 -0.00000 0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 -0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 -0.00000 0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 0.00000 2.61751 R51 2.04838 -0.00000 -0.00000 -0.00000 -0.00000 2.04838 A1 1.55992 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 -0.00000 -0.00000 -0.00001 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 0.00000 -0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 -0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 -0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 0.00000 -0.00000 0.00000 0.00000 1.77904 A8 1.95394 0.00000 -0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 -0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 -0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21484 0.00000 -0.00000 0.00000 0.00000 2.21485 A15 1.96941 -0.00000 -0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 -0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 -0.00000 0.00000 1.90465 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 -0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 -0.00000 -0.00000 -0.00000 1.86497 A24 1.90181 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 -0.00000 0.00000 -0.00000 1.92784 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 -0.00000 0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 -0.00000 0.00000 1.92502 A29 1.87955 0.00000 -0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 0.00000 0.00000 -0.00000 0.00000 1.92358 A31 1.90463 0.00000 0.00000 0.00000 0.00000 1.90463 A32 1.88903 -0.00000 -0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 0.00000 -0.00000 0.00000 0.00000 1.89365 A37 1.89102 -0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88872 -0.00000 -0.00000 0.00000 -0.00000 1.88872 A39 1.98740 -0.00000 -0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 -0.00000 0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 -0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 -0.00000 0.00000 0.00000 2.20321 A48 2.11563 -0.00000 -0.00000 0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 0.00000 -0.00000 0.00000 0.00000 2.11125 A52 2.09706 0.00000 -0.00000 0.00000 0.00000 2.09707 A53 2.07482 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 -0.00000 0.00000 -0.00000 2.09226 A55 2.10011 -0.00000 -0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 0.00000 -0.00000 0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 -0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 0.00000 -0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09181 -0.00000 -0.00000 -0.00000 -0.00000 2.09181 A66 2.10598 -0.00000 -0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13519 A68 2.04177 -0.00000 -0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 -0.00000 0.00000 -0.00000 0.00000 2.08988 A71 2.10105 -0.00000 -0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 -0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06184 -0.00000 -0.00000 0.00000 -0.00000 2.06184 A76 2.10117 0.00000 0.00000 -0.00000 0.00000 2.10117 A77 2.12017 -0.00000 -0.00000 0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 -0.00000 0.00000 2.07989 A79 2.12008 -0.00000 -0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 0.00000 -0.00000 0.00000 0.00000 2.08320 A81 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05464 -0.00000 -0.00000 -0.00000 -0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14128 0.00000 0.00000 0.00001 0.00001 3.14129 A85 3.14176 0.00000 0.00000 0.00001 0.00001 3.14177 D1 0.00026 -0.00000 -0.00000 -0.00000 -0.00000 0.00026 D2 3.13707 -0.00000 -0.00000 -0.00000 -0.00000 3.13706 D3 0.00464 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 0.00000 0.00000 -3.12160 D5 1.23323 -0.00000 0.00000 -0.00001 -0.00001 1.23322 D6 -0.86362 -0.00000 0.00000 -0.00001 -0.00001 -0.86363 D7 -2.95883 -0.00000 0.00000 -0.00001 -0.00001 -2.95883 D8 0.01022 0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04149 0.00000 -0.00000 0.00001 0.00001 3.04150 D10 -0.01254 -0.00000 -0.00000 -0.00000 -0.00001 -0.01255 D11 -3.13625 0.00000 0.00001 0.00000 0.00001 -3.13624 D12 -3.03450 -0.00000 0.00000 -0.00001 -0.00001 -3.03451 D13 0.12497 0.00000 0.00001 -0.00001 0.00000 0.12498 D14 -1.34260 -0.00000 -0.00001 0.00000 -0.00001 -1.34261 D15 2.80390 0.00000 -0.00001 0.00001 -0.00000 2.80389 D16 0.76579 -0.00000 -0.00001 0.00001 -0.00000 0.76579 D17 1.66665 0.00000 -0.00001 0.00001 0.00000 1.66665 D18 -0.47004 0.00000 -0.00001 0.00002 0.00000 -0.47004 D19 -2.50814 -0.00000 -0.00001 0.00002 0.00000 -2.50814 D20 -0.00510 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12651 -0.00000 -0.00000 -0.00000 -0.00000 3.12650 D22 -0.00202 -0.00000 -0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13341 -0.00000 -0.00000 0.00000 0.00000 -3.13341 D24 0.00860 0.00000 0.00000 0.00000 0.00001 0.00861 D25 3.13131 -0.00000 -0.00001 -0.00000 -0.00001 3.13130 D26 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D27 3.14130 0.00000 0.00000 -0.00000 0.00000 3.14131 D28 0.00890 0.00000 0.00000 -0.00000 0.00000 0.00890 D29 -3.13980 -0.00000 -0.00000 0.00000 -0.00000 -3.13980 D30 1.22664 -0.00000 -0.00001 0.00001 -0.00000 1.22664 D31 -2.94483 -0.00000 -0.00001 0.00001 -0.00000 -2.94483 D32 -0.82571 0.00000 -0.00001 0.00001 -0.00000 -0.82571 D33 -2.95252 -0.00000 -0.00001 0.00001 -0.00001 -2.95253 D34 -0.84081 -0.00000 -0.00001 0.00000 -0.00001 -0.84082 D35 1.27831 0.00000 -0.00001 0.00001 -0.00000 1.27830 D36 -0.87182 -0.00000 -0.00001 0.00000 -0.00001 -0.87182 D37 1.23990 -0.00000 -0.00001 0.00000 -0.00001 1.23989 D38 -2.92417 0.00000 -0.00001 0.00001 -0.00000 -2.92417 D39 -0.99558 0.00000 -0.00000 0.00000 0.00000 -0.99558 D40 1.14385 0.00000 -0.00000 0.00000 0.00000 1.14385 D41 -3.08138 0.00000 -0.00000 0.00000 -0.00000 -3.08138 D42 -3.10110 0.00000 -0.00000 0.00000 0.00000 -3.10110 D43 -0.96167 0.00000 -0.00000 0.00000 0.00000 -0.96167 D44 1.09628 0.00000 -0.00000 0.00000 -0.00000 1.09628 D45 1.06216 -0.00000 -0.00000 0.00000 -0.00000 1.06216 D46 -3.08159 -0.00000 -0.00000 0.00000 -0.00000 -3.08159 D47 -1.02364 -0.00000 -0.00000 0.00000 -0.00000 -1.02364 D48 0.02179 -0.00000 -0.00000 0.00001 0.00000 0.02180 D49 -3.09558 -0.00000 -0.00000 0.00000 0.00000 -3.09558 D50 2.10546 -0.00000 -0.00000 0.00001 0.00000 2.10546 D51 -1.01192 -0.00000 -0.00000 0.00000 -0.00000 -1.01192 D52 -2.07332 0.00000 -0.00000 0.00001 0.00000 -2.07331 D53 1.09249 0.00000 -0.00000 0.00000 0.00000 1.09249 D54 1.02184 0.00000 -0.00000 0.00000 0.00000 1.02184 D55 3.11826 -0.00000 -0.00000 0.00000 0.00000 3.11826 D56 -1.07084 -0.00000 -0.00000 0.00000 0.00000 -1.07084 D57 -1.11842 0.00000 -0.00000 0.00000 0.00000 -1.11842 D58 0.97800 -0.00000 -0.00000 0.00000 0.00000 0.97800 D59 3.07209 0.00000 -0.00000 0.00000 0.00000 3.07209 D60 3.09262 0.00000 -0.00000 0.00000 0.00000 3.09262 D61 -1.09414 -0.00000 -0.00000 0.00000 0.00000 -1.09414 D62 0.99995 -0.00000 -0.00000 0.00000 0.00000 0.99995 D63 2.27998 0.00000 0.00001 -0.00000 0.00001 2.27999 D64 -0.86686 0.00000 0.00000 0.00000 0.00001 -0.86685 D65 -1.85378 -0.00000 0.00001 0.00000 0.00001 -1.85378 D66 1.28256 0.00000 0.00000 0.00000 0.00001 1.28257 D67 0.22787 0.00000 0.00001 0.00000 0.00001 0.22788 D68 -2.91897 0.00000 0.00000 0.00000 0.00001 -2.91896 D69 -0.00858 -0.00000 -0.00000 -0.00000 -0.00000 -0.00858 D70 3.14067 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D71 3.11602 -0.00000 -0.00000 0.00000 -0.00000 3.11602 D72 -0.01792 0.00000 0.00000 0.00000 0.00000 -0.01792 D73 3.00581 0.00000 -0.00001 0.00002 0.00001 3.00582 D74 -0.13590 0.00000 -0.00001 0.00002 0.00001 -0.13589 D75 -0.14382 0.00000 -0.00001 0.00002 0.00001 -0.14381 D76 2.99765 0.00000 -0.00001 0.00002 0.00001 2.99766 D77 3.13736 0.00000 -0.00000 0.00000 0.00000 3.13736 D78 -0.01555 0.00000 -0.00000 0.00000 0.00000 -0.01555 D79 -0.00412 0.00000 -0.00000 0.00000 0.00000 -0.00412 D80 3.12616 0.00000 -0.00000 0.00000 0.00000 3.12616 D81 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D82 -0.00323 -0.00000 0.00000 -0.00000 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0.00416 D101 -3.12453 -0.00000 0.00000 -0.00001 -0.00000 -3.12453 D102 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D103 -0.00589 -0.00000 -0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13315 D105 0.00850 0.00000 0.00000 0.00000 0.00001 0.00851 D106 3.12405 0.00000 -0.00000 0.00000 0.00000 3.12405 D107 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 -0.00000 0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 -0.00000 0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00399 -0.00000 -0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 -0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 -0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 -0.00000 0.00000 -0.00000 3.11500 D122 -0.00086 0.00000 -0.00000 0.00000 0.00000 -0.00086 D123 -0.02152 -0.00000 -0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000077 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-4.956618D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890913 8.120066 6.735571 2 9 0 -1.792289 10.948060 2.995951 3 9 0 2.395555 9.331960 -0.055768 4 8 0 1.184368 8.321267 4.471364 5 7 0 1.088236 11.290231 4.951494 6 7 0 2.380342 11.058435 5.302334 7 7 0 2.202633 12.983985 4.100504 8 7 0 -0.465260 7.306568 6.529039 9 7 0 3.545350 3.962354 12.095245 10 6 0 2.996056 12.105608 4.768812 11 6 0 1.008384 12.429736 4.233429 12 6 0 0.044433 10.326076 5.219838 13 6 0 0.057026 9.133086 4.227821 14 6 0 -1.258186 8.307028 4.409633 15 6 0 -1.273031 7.083605 3.494305 16 6 0 -1.414254 7.885434 5.841030 17 6 0 -2.157932 7.390911 8.100531 18 6 0 -0.863401 7.021899 7.818246 19 6 0 2.793410 4.484299 11.367631 20 6 0 0.071504 6.373061 8.738635 21 6 0 -0.238752 6.213912 10.098976 22 6 0 0.646719 5.595355 10.963383 23 6 0 1.877524 5.119674 10.482010 24 6 0 2.200533 5.275718 9.125372 25 6 0 1.305163 5.895179 8.269603 26 6 0 0.174645 9.632802 2.797735 27 6 0 1.247094 9.243685 1.993667 28 6 0 1.349137 9.725649 0.697491 29 6 0 0.418754 10.595256 0.149057 30 6 0 -0.651650 10.995789 0.941802 31 6 0 -0.751196 10.512503 2.236060 32 1 0 4.063549 12.240998 4.877290 33 1 0 0.069761 12.810138 3.853152 34 1 0 1.018971 7.872689 5.320258 35 1 0 -2.098626 8.958650 4.150980 36 1 0 -2.715081 7.262452 9.017301 37 1 0 -1.179655 6.587051 10.490877 38 1 0 0.397486 5.480040 12.012719 39 1 0 3.150514 4.908441 8.751921 40 1 0 1.553026 6.010368 7.220081 41 1 0 1.996162 8.568496 2.387292 42 1 0 0.533581 10.950606 -0.868299 43 1 0 -1.405618 11.680477 0.570736 44 1 0 -0.909629 10.855324 5.177138 45 1 0 0.183251 9.948514 6.235617 46 1 0 -0.412599 6.443307 3.702549 47 1 0 -2.183860 6.499835 3.644634 48 1 0 -1.230591 7.386432 2.444911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815525 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666372 4.235254 4.794100 0.000000 5 N 5.391336 3.498379 5.533225 3.009072 0.000000 6 N 6.202766 4.768903 5.629406 3.100476 1.358807 7 N 7.519674 4.617838 5.536164 4.786997 2.198833 8 N 2.566754 5.244443 7.459635 2.825759 4.557584 9 N 9.350837 12.652575 13.334235 9.093840 10.524656 10 C 7.376251 5.235570 5.597347 4.206177 2.082784 11 C 6.327597 3.401542 5.469705 4.119114 1.349246 12 C 3.972427 2.950608 5.860722 2.424649 1.446074 13 C 4.000670 2.869077 4.884404 1.410413 2.498074 14 C 2.847936 3.042830 5.860044 2.443376 3.833903 15 C 3.767970 3.930903 5.578228 2.919805 5.039314 16 C 1.742348 4.197269 7.167936 2.969642 4.318144 17 C 1.712321 6.232475 9.540813 5.020696 5.971494 18 C 2.547344 6.287456 8.829342 4.133199 5.499619 19 C 8.184516 11.527960 12.415802 8.054181 9.507636 20 C 3.979975 7.575141 9.565449 4.821159 6.289256 21 C 4.688270 8.676324 10.944433 6.175454 7.350271 22 C 6.063283 9.903545 11.766152 7.061585 8.292730 23 C 6.765807 10.172448 11.360302 6.845329 8.323783 24 C 6.302720 9.256776 10.039146 5.654003 7.404919 25 C 4.991034 7.933298 9.072608 4.508560 6.337467 26 C 5.214650 2.374453 3.628419 2.353869 2.867124 27 C 6.393064 3.625923 2.350944 2.644574 3.600324 28 C 7.550783 4.079922 1.348103 4.030081 4.540102 29 C 7.775772 3.621877 2.354912 4.943635 4.898428 30 C 6.844840 2.350077 3.612330 4.793938 4.380814 31 C 5.527001 1.360522 4.067948 3.680286 3.370749 32 H 8.294566 6.285059 5.964878 4.880445 3.124412 33 H 6.250656 2.769360 5.725967 4.666315 2.133955 34 H 4.165512 4.771111 5.738128 0.974269 3.438078 35 H 2.830380 2.320709 6.167151 3.359607 4.029043 36 H 2.443913 7.119825 10.617064 6.082133 6.871609 37 H 4.402369 8.692965 11.469454 6.695569 7.612358 38 H 6.755117 10.770166 12.824896 8.097147 9.170407 39 H 7.132954 9.697396 9.884982 5.816896 7.708663 40 H 4.943092 7.308571 8.042438 3.609932 5.765369 41 H 6.556838 4.514992 2.590547 2.250220 3.848026 42 H 8.806700 4.510223 2.597531 5.987399 5.856021 43 H 7.272401 2.562736 4.511868 5.762570 5.055951 44 H 3.719655 2.354839 6.374024 3.362199 2.057067 45 H 3.611601 3.923937 6.697459 2.600530 2.065956 46 H 4.260608 4.763993 5.509537 2.582270 5.225423 47 H 3.560753 4.512297 6.533371 3.917405 5.946629 48 H 4.658825 3.647512 4.815330 3.288230 5.186479 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866083 6.726701 0.000000 9 N 9.892181 12.128834 7.632261 0.000000 10 C 1.326771 1.359302 6.173321 10.967723 0.000000 11 C 2.214790 1.323288 5.804163 11.829662 2.083874 12 C 2.449414 3.602113 3.330348 10.001230 3.475951 13 C 3.203022 4.410132 2.984050 10.039982 4.215027 14 C 4.648231 5.826385 2.474174 10.050811 5.714613 15 C 5.693451 6.874751 3.148304 10.340947 6.713418 16 C 4.975649 6.488954 1.307299 8.894011 6.197608 17 C 6.471211 8.142310 2.311242 7.761455 7.739012 18 C 5.757196 7.666070 1.378988 6.862261 7.073793 19 C 8.954201 11.198429 6.480440 1.169301 10.083146 20 C 6.252330 8.352142 2.458020 5.398699 7.561388 21 C 7.303207 9.368880 3.740275 4.834670 8.578270 22 C 8.055940 10.203521 4.881409 3.514238 9.288461 23 C 7.896249 10.132951 5.088921 2.592984 9.093681 24 C 6.934534 9.201450 4.239310 3.514770 8.140017 25 C 6.051438 8.272727 2.855867 4.836300 7.326943 26 C 3.629125 4.127998 4.443363 11.399971 4.237956 27 C 3.940159 4.397916 5.220554 11.628256 4.353263 28 C 4.903497 4.788080 6.568937 12.959464 4.995218 29 C 5.533410 4.949968 7.231952 14.017219 5.501434 30 C 5.311416 4.698644 6.697933 13.837750 5.402172 31 C 4.416629 4.278958 5.365580 12.592390 4.795280 32 H 2.100548 2.149055 6.898332 10.995606 1.081499 33 H 3.241509 2.154193 6.142956 12.581538 3.146108 34 H 3.464482 5.386484 1.996142 8.220326 4.704314 35 H 5.078964 5.891240 3.324519 10.951201 6.020037 36 H 7.360286 9.005262 3.354861 7.717344 8.609466 37 H 7.719316 9.653885 4.089526 5.638148 8.979592 38 H 8.948714 11.053095 5.843910 3.495601 10.155044 39 H 7.093324 9.367421 4.875042 3.496969 8.227286 40 H 5.463075 7.667144 2.496227 5.650747 6.726293 41 H 3.852903 4.740704 4.980475 10.856375 4.379793 42 H 6.441962 5.622221 8.306462 15.031963 6.258980 43 H 6.091671 5.213240 7.450955 14.727383 6.097484 44 H 3.298612 3.921290 3.823450 10.734062 4.121203 45 H 2.632518 4.225008 2.736155 9.026244 3.836202 46 H 5.626655 7.055373 2.955848 9.605094 6.694587 47 H 6.660387 7.841769 3.453143 10.520242 7.714920 48 H 5.889594 6.772046 4.155985 11.298800 6.748013 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431183 1.551606 0.000000 14 C 4.707984 2.535706 1.563717 0.000000 15 C 5.859375 3.902152 2.550974 1.528008 0.000000 16 C 5.394834 2.910391 2.514705 1.500332 2.483947 17 C 7.097168 4.665189 4.789477 3.907882 4.700511 18 C 6.752717 4.300403 4.265612 3.664159 4.343740 19 C 10.826501 8.915076 8.948514 8.913048 9.234804 20 C 7.606440 5.292352 5.288231 4.924283 5.460371 21 C 8.636924 6.387180 6.563499 6.147276 6.741497 22 C 9.598534 7.465305 7.630929 7.343942 7.854137 23 C 9.655940 7.626093 7.650919 7.540933 7.912714 24 C 8.748274 6.738551 6.592414 6.587091 6.858791 25 C 7.686300 5.524794 5.327090 5.223710 5.555440 26 C 3.252565 2.522731 1.519440 2.531581 3.013201 27 C 3.901851 3.609175 2.533760 3.604254 3.642648 28 C 4.464421 4.744933 3.805773 4.752958 4.655998 29 C 4.516091 5.091699 4.348000 5.118655 5.136586 30 C 3.955595 4.385732 3.843150 4.429805 4.712384 31 C 3.280455 3.093657 2.554041 3.137767 3.689557 32 H 3.127972 4.465150 5.112060 6.634433 7.549201 33 H 1.081818 2.835320 3.696113 4.727697 5.892796 34 H 4.684868 2.641764 1.925450 2.490649 3.034803 35 H 4.659265 2.757719 2.164063 1.094464 2.151424 36 H 7.965579 5.605483 5.841487 4.944117 5.710953 37 H 8.836297 6.577427 6.872957 6.320286 7.014792 38 H 10.449346 8.351763 8.606120 8.278891 8.827539 39 H 9.031908 7.174546 6.919883 7.059922 7.207053 40 H 7.101057 4.990206 4.576353 4.590880 4.797900 41 H 4.392392 3.862855 2.732500 3.840444 3.757392 42 H 5.333000 6.139603 5.431475 6.168914 6.103266 43 H 4.450182 5.054820 4.690714 5.112634 5.449409 44 H 2.654833 1.091862 2.191284 2.684096 4.146064 45 H 3.293336 1.092533 2.170737 2.847181 4.224128 46 H 6.175627 4.193678 2.780534 2.165281 1.092561 47 H 6.760239 4.699647 3.506521 2.169802 1.092244 48 H 5.800579 4.238798 2.808474 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734046 6.605916 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229399 0.000000 21 C 4.722912 3.010376 2.498951 3.714169 1.404320 22 C 5.977506 4.391585 3.769268 2.450743 2.425944 23 C 6.326446 5.207194 4.269282 1.423683 2.805716 24 C 5.537527 4.951824 3.761039 2.450627 2.426210 25 C 4.153830 3.776086 2.485134 3.715271 1.403666 26 C 3.852212 6.211814 5.753250 10.334802 6.777230 27 C 4.871326 7.233309 6.581508 10.626103 7.424088 28 C 6.121986 8.517953 7.931629 11.975373 8.805236 29 C 6.565182 8.951708 8.557410 12.993814 9.577493 30 C 5.853059 8.155454 7.944943 12.765808 9.093028 31 C 4.509650 6.790821 6.584657 11.501698 7.752115 32 H 7.064422 8.521705 7.756485 10.193339 8.079548 33 H 5.514224 7.236771 7.077886 11.541458 8.081083 34 H 2.488362 4.249087 3.241467 7.155455 3.851217 35 H 2.115757 4.249738 4.327312 9.799586 5.695727 36 H 3.488403 1.080456 2.219080 6.601944 2.938321 37 H 4.833416 2.704990 2.726181 4.579903 2.163687 38 H 6.867174 5.048447 4.643358 2.673591 3.409308 39 H 6.178420 5.896318 4.631411 2.673829 3.409632 40 H 3.771260 4.056143 2.687027 4.590164 2.152314 41 H 4.901614 7.161306 6.329639 9.897614 6.990265 42 H 7.629183 10.017763 9.635474 14.022765 10.651789 43 H 6.494492 8.698515 8.632656 13.637806 9.852163 44 H 3.084743 4.701770 4.655398 9.624170 5.808404 45 H 2.638943 3.937052 3.487875 7.937767 4.365942 46 H 2.766974 4.825597 4.180545 8.536374 5.059787 47 H 2.708567 4.544195 4.408538 9.406396 5.572395 48 H 3.437493 5.731144 5.398189 10.209304 6.506407 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414927 2.789247 2.413245 1.384832 0.000000 26 C 8.072660 9.121494 9.072828 7.945275 6.722294 27 C 8.779710 9.701885 9.458164 8.216753 7.113595 28 C 10.160788 11.087888 10.827326 9.568486 8.485947 29 C 10.891712 11.916402 11.784733 10.585200 9.424421 30 C 10.338794 11.457859 11.486558 10.383881 9.140131 31 C 8.975853 10.114281 10.197473 9.143262 7.870955 32 H 9.060992 9.637419 9.322277 8.368522 7.706225 33 H 9.089318 10.146002 10.312759 9.439490 8.297464 34 H 5.212442 6.096694 5.912688 4.755969 3.562455 35 H 6.809653 8.078212 8.404132 7.536002 6.159033 36 H 2.898562 4.227074 5.275310 5.303023 4.311711 37 H 1.085411 2.131283 3.391109 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147465 40 H 3.397048 3.873750 3.396882 2.142220 1.084527 41 H 8.367137 9.176596 8.799597 7.502391 6.498129 42 H 11.971378 12.987695 12.831035 11.612775 10.471577 43 H 11.046821 12.216706 12.331119 11.278610 10.004527 44 H 6.798328 7.973088 8.295032 7.509571 6.250734 45 H 5.389887 6.443336 6.649821 5.852789 4.671757 46 H 6.402899 7.386534 7.277207 6.131780 4.910105 47 H 6.747128 7.899010 8.071517 7.124595 5.824880 48 H 7.806617 8.904865 8.910305 7.801044 6.525406 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393996 1.385128 32 H 5.123554 5.023105 5.582628 6.192671 6.266715 33 H 3.349683 4.190870 4.594461 4.329876 3.505461 34 H 3.189672 3.605258 4.991237 5.874858 5.631661 35 H 2.730114 3.991127 4.939832 5.003107 4.067247 36 H 7.256176 8.303948 9.581464 9.978691 9.132866 37 H 8.384221 9.227643 10.590372 11.205974 10.530935 38 H 10.109947 10.736306 12.122921 12.919458 12.413275 39 H 8.162580 8.251748 9.556374 10.668254 10.607083 40 H 5.880400 6.153320 7.509265 8.503362 8.314554 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886481 4.169331 5.142512 5.207095 4.245510 45 H 3.452359 4.429750 5.663903 6.125353 5.460615 46 H 3.366961 3.676544 4.786215 5.527852 5.329537 47 H 4.011891 4.693170 5.619038 5.980396 5.465031 48 H 2.673079 3.129206 3.896204 4.276428 3.952463 31 32 33 34 35 31 C 0.000000 32 H 5.757218 0.000000 33 H 2.927129 4.162106 0.000000 34 H 4.428813 5.343015 5.237538 0.000000 35 H 2.810151 7.019526 4.429962 3.502276 0.000000 36 H 7.772059 9.374191 8.074689 5.289958 5.190201 37 H 9.150669 9.537855 9.184075 5.763863 6.831052 38 H 11.055687 10.491183 10.973435 7.134427 8.951997 39 H 9.438500 8.343428 9.794172 5.010644 8.070088 40 H 7.100642 7.114222 7.731311 2.713445 5.607701 41 H 3.368978 4.895043 4.883779 3.168808 4.475501 42 H 3.388161 6.865681 5.095595 6.928739 6.007460 43 H 2.136758 6.983722 3.771887 6.552545 4.550467 44 H 2.965226 5.171316 2.556060 3.554728 2.462536 45 H 4.145808 4.707149 3.725306 2.417718 3.245382 46 H 4.338617 7.418163 6.386854 2.590271 3.061165 47 H 4.487551 8.573827 6.703896 3.866596 2.511857 48 H 3.169504 7.583614 5.752447 3.683014 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232739 0.000000 38 H 4.673072 2.455373 0.000000 39 H 6.325899 4.959039 4.305659 0.000000 40 H 4.797338 4.300954 4.958417 2.472396 0.000000 41 H 8.237633 8.926367 10.234412 7.432162 5.486004 42 H 11.039990 12.288477 13.995223 11.657818 9.532425 43 H 9.621751 11.153620 13.138325 11.556409 9.225915 44 H 5.560147 6.821062 8.793600 8.039232 5.806193 45 H 4.832497 5.591439 7.306715 6.367007 4.284210 46 H 5.849702 6.833039 8.404942 6.367711 4.052672 47 H 5.452461 6.920049 8.816359 7.554632 5.194970 48 H 6.739094 8.085738 9.890800 8.069256 5.695992 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632110 6.216047 4.705935 0.000000 45 H 4.472215 7.182795 6.133113 1.771177 0.000000 46 H 3.471089 6.488733 6.182418 4.678391 4.365541 47 H 4.830409 6.896406 6.074007 4.789835 4.920345 48 H 3.436936 5.176196 4.688495 4.427334 4.788806 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417654 0.0696915 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8175615360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000011 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2393. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 2904 2745. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 2 cycles NFock= 2 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 0.000000705 0.000000505 0.000001938 2 9 -0.000001187 0.000000734 0.000001519 3 9 -0.000002983 0.000000027 -0.000001195 4 8 -0.000000607 -0.000000316 -0.000000573 5 7 0.000000552 -0.000000514 -0.000000072 6 7 0.000000032 -0.000000264 -0.000000992 7 7 0.000000299 -0.000000225 -0.000000583 8 7 0.000000531 0.000000109 0.000000313 9 7 0.000003160 -0.000001230 -0.000002192 10 6 0.000000443 -0.000000050 -0.000001381 11 6 -0.000000121 -0.000000080 -0.000000484 12 6 -0.000000212 -0.000000157 0.000000231 13 6 -0.000000348 0.000000859 0.000000291 14 6 -0.000001135 0.000000024 0.000000481 15 6 -0.000001512 0.000000768 0.000000992 16 6 0.000000048 0.000000248 0.000001163 17 6 0.000001461 0.000000196 0.000001347 18 6 0.000000989 0.000000033 0.000000682 19 6 0.000002840 -0.000001051 -0.000001714 20 6 0.000001457 -0.000000174 -0.000000124 21 6 0.000002230 -0.000000296 0.000000135 22 6 0.000002385 -0.000000389 -0.000000337 23 6 0.000002229 -0.000000699 -0.000001137 24 6 0.000001716 -0.000000643 -0.000001712 25 6 0.000001143 -0.000000300 -0.000000844 26 6 -0.000001727 0.000000320 0.000000657 27 6 -0.000001914 0.000000093 -0.000000456 28 6 -0.000002654 0.000000220 -0.000000460 29 6 -0.000002768 0.000000540 0.000000120 30 6 -0.000002344 0.000000558 0.000000886 31 6 -0.000001148 0.000000175 0.000000306 32 1 0.000000370 -0.000000738 -0.000001916 33 1 -0.000000068 0.000000232 0.000000802 34 1 -0.000000044 -0.000000094 -0.000000427 35 1 -0.000000592 0.000000631 0.000001578 36 1 0.000001791 0.000000398 0.000001627 37 1 0.000002673 -0.000000223 0.000000777 38 1 0.000003293 -0.000000558 -0.000000254 39 1 0.000001315 -0.000000850 -0.000002013 40 1 0.000000642 -0.000000442 -0.000000863 41 1 -0.000001735 -0.000000141 -0.000000996 42 1 -0.000003322 0.000000461 0.000000087 43 1 -0.000002265 0.000000724 0.000001296 44 1 0.000000454 0.000000228 0.000001016 45 1 0.000000768 0.000000022 0.000000148 46 1 -0.000001396 0.000000259 0.000000266 47 1 -0.000001413 0.000000616 0.000001297 48 1 -0.000002033 0.000000455 0.000000769 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003322 RMS 0.000001186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000102 Search for a local minimum. Step number 39 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 39 DE= -4.32D-11 DEPred=-4.96D-11 R= 8.72D-01 Trust test= 8.72D-01 RLast= 4.89D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 ITU= 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00265 0.00357 0.00513 0.00718 Eigenvalues --- 0.00813 0.00851 0.00967 0.01241 0.01621 Eigenvalues --- 0.01709 0.01821 0.01922 0.02027 0.02047 Eigenvalues --- 0.02095 0.02122 0.02129 0.02143 0.02174 Eigenvalues --- 0.02184 0.02206 0.02209 0.02216 0.02230 Eigenvalues --- 0.02242 0.02251 0.02258 0.02265 0.02399 Eigenvalues --- 0.02477 0.02584 0.03697 0.04360 0.04538 Eigenvalues --- 0.05008 0.05066 0.05330 0.05448 0.05588 Eigenvalues --- 0.05634 0.05878 0.06503 0.06811 0.07047 Eigenvalues --- 0.08102 0.08476 0.08587 0.09628 0.12302 Eigenvalues --- 0.14818 0.15636 0.15841 0.15902 0.15971 Eigenvalues --- 0.15980 0.15997 0.16004 0.16006 0.16022 Eigenvalues --- 0.16038 0.16060 0.16174 0.16630 0.17849 Eigenvalues --- 0.18429 0.19434 0.20378 0.22057 0.22198 Eigenvalues --- 0.22855 0.23071 0.23305 0.23584 0.23787 Eigenvalues --- 0.24324 0.24587 0.24956 0.24994 0.25056 Eigenvalues --- 0.25132 0.25423 0.25446 0.25973 0.26245 Eigenvalues --- 0.29223 0.29803 0.29916 0.30826 0.32138 Eigenvalues --- 0.33255 0.33584 0.34425 0.34497 0.34561 Eigenvalues --- 0.34653 0.34728 0.34937 0.35263 0.35393 Eigenvalues --- 0.35421 0.35445 0.35489 0.35519 0.35527 Eigenvalues --- 0.35817 0.35951 0.36256 0.36670 0.37857 Eigenvalues --- 0.38963 0.40814 0.41460 0.41643 0.42290 Eigenvalues --- 0.42980 0.44902 0.45193 0.45334 0.45941 Eigenvalues --- 0.46594 0.46711 0.46933 0.47153 0.47570 Eigenvalues --- 0.47962 0.48642 0.48806 0.50756 0.51209 Eigenvalues --- 0.52051 0.53193 0.54111 0.55328 0.58428 Eigenvalues --- 0.62755 0.66373 1.22674 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-9.43094510D-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= 1.73811666D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 -0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 -0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 -0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90465 -0.00000 0.00000 0.00000 0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92784 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 -0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90463 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 -0.00000 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2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09181 -0.00000 0.00000 -0.00000 -0.00000 2.09181 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13519 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06184 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-9.157948D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890920 8.120053 6.735567 2 9 0 -1.792289 10.948065 2.995953 3 9 0 2.395548 9.331956 -0.055771 4 8 0 1.184365 8.321263 4.471360 5 7 0 1.088244 11.290225 4.951496 6 7 0 2.380349 11.058425 5.302338 7 7 0 2.202648 12.983977 4.100511 8 7 0 -0.465261 7.306573 6.529039 9 7 0 3.545358 3.962371 12.095248 10 6 0 2.996067 12.105597 4.768819 11 6 0 1.008398 12.429731 4.233433 12 6 0 0.044437 10.326074 5.219839 13 6 0 0.057025 9.133086 4.227820 14 6 0 -1.258190 8.307031 4.409633 15 6 0 -1.273039 7.083610 3.494302 16 6 0 -1.414256 7.885434 5.841029 17 6 0 -2.157938 7.390899 8.100526 18 6 0 -0.863404 7.021897 7.818245 19 6 0 2.793415 4.484313 11.367634 20 6 0 0.071503 6.373063 8.738634 21 6 0 -0.238760 6.213900 10.098972 22 6 0 0.646713 5.595347 10.963380 23 6 0 1.877527 5.119683 10.482011 24 6 0 2.200543 5.275741 9.125376 25 6 0 1.305171 5.895198 8.269606 26 6 0 0.174643 9.632802 2.797735 27 6 0 1.247089 9.243683 1.993665 28 6 0 1.349131 9.725646 0.697489 29 6 0 0.418749 10.595254 0.149055 30 6 0 -0.651654 10.995789 0.941802 31 6 0 -0.751198 10.512504 2.236060 32 1 0 4.063561 12.240982 4.877298 33 1 0 0.069775 12.810138 3.853157 34 1 0 1.018972 7.872688 5.320256 35 1 0 -2.098628 8.958656 4.150984 36 1 0 -2.715089 7.262435 9.017295 37 1 0 -1.179670 6.587024 10.490869 38 1 0 0.397475 5.480021 12.012714 39 1 0 3.150530 4.908477 8.751928 40 1 0 1.553039 6.010397 7.220087 41 1 0 1.996158 8.568493 2.387289 42 1 0 0.533575 10.950603 -0.868301 43 1 0 -1.405622 11.680477 0.570736 44 1 0 -0.909623 10.855326 5.177140 45 1 0 0.183253 9.948511 6.235617 46 1 0 -0.412608 6.443310 3.702542 47 1 0 -2.183869 6.499841 3.644633 48 1 0 -1.230604 7.386439 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815532 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666376 4.235255 4.794098 0.000000 5 N 5.391349 3.498385 5.533225 3.009070 0.000000 6 N 6.202777 4.768910 5.629410 3.100476 1.358807 7 N 7.519688 4.617847 5.536167 4.786995 2.198833 8 N 2.566754 5.244442 7.459633 2.825758 4.557577 9 N 9.350838 12.652572 13.334233 9.093839 10.524640 10 C 7.376264 5.235579 5.597354 4.206177 2.082784 11 C 6.327612 3.401549 5.469704 4.119111 1.349246 12 C 3.972439 2.950611 5.860721 2.424649 1.446074 13 C 4.000675 2.869078 4.884403 1.410413 2.498073 14 C 2.847935 3.042830 5.860043 2.443377 3.833904 15 C 3.767963 3.930901 5.578226 2.919806 5.039314 16 C 1.742348 4.197270 7.167935 2.969643 4.318145 17 C 1.712320 6.232479 9.540813 5.020699 5.971501 18 C 2.547344 6.287457 8.829341 4.133201 5.499618 19 C 8.184517 11.527958 12.415801 8.054181 9.507622 20 C 3.979975 7.575140 9.565448 4.821159 6.289249 21 C 4.688269 8.676327 10.944435 6.175459 7.350274 22 C 6.063283 9.903546 11.766153 7.061588 8.292728 23 C 6.765807 10.172445 11.360301 6.845328 8.323770 24 C 6.302721 9.256770 10.039141 5.653998 7.404897 25 C 4.991035 7.933293 9.072603 4.508554 6.337446 26 C 5.214653 2.374453 3.628419 2.353868 2.867125 27 C 6.393066 3.625923 2.350944 2.644572 3.600323 28 C 7.550784 4.079922 1.348103 4.030079 4.540104 29 C 7.775774 3.621876 2.354912 4.943634 4.898433 30 C 6.844843 2.350077 3.612330 4.793937 4.380821 31 C 5.527005 1.360522 4.067947 3.680286 3.370755 32 H 8.294577 6.285067 5.964886 4.880445 3.124413 33 H 6.250671 2.769368 5.725966 4.666313 2.133954 34 H 4.165518 4.771113 5.738126 0.974269 3.438073 35 H 2.830380 2.320708 6.167152 3.359607 4.029043 36 H 2.443912 7.119831 10.617064 6.082137 6.871619 37 H 4.402369 8.692972 11.469458 6.695577 7.612371 38 H 6.755116 10.770170 12.824899 8.097153 9.170410 39 H 7.132955 9.697388 9.884974 5.816887 7.708632 40 H 4.943094 7.308563 8.042430 3.609921 5.765338 41 H 6.556839 4.514992 2.590546 2.250217 3.848024 42 H 8.806701 4.510222 2.597531 5.987398 5.856026 43 H 7.272404 2.562735 4.511868 5.762570 5.055959 44 H 3.719670 2.354841 6.374023 3.362200 2.057067 45 H 3.611612 3.923939 6.697458 2.600532 2.065955 46 H 4.260602 4.763990 5.509531 2.582268 5.225421 47 H 3.560741 4.512296 6.533370 3.917404 5.946629 48 H 4.658818 3.647508 4.815331 3.288233 5.186481 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866075 6.726694 0.000000 9 N 9.892161 12.128811 7.632262 0.000000 10 C 1.326771 1.359301 6.173313 10.967699 0.000000 11 C 2.214789 1.323288 5.804156 11.829645 2.083874 12 C 2.449414 3.602113 3.330343 10.001220 3.475952 13 C 3.203023 4.410133 2.984048 10.039979 4.215029 14 C 4.648232 5.826387 2.474174 10.050812 5.714615 15 C 5.693452 6.874752 3.148309 10.340955 6.713420 16 C 4.975649 6.488955 1.307299 8.894012 6.197609 17 C 6.471217 8.142319 2.311242 7.761456 7.739019 18 C 5.757193 7.666069 1.378988 6.862262 7.073791 19 C 8.954182 11.198409 6.480441 1.169301 10.083124 20 C 6.252321 8.352134 2.458020 5.398700 7.561379 21 C 7.303208 9.368882 3.740275 4.834671 8.578271 22 C 8.055936 10.203517 4.881410 3.514239 9.288456 23 C 7.896232 10.132934 5.088922 2.592984 9.093662 24 C 6.934506 9.201422 4.239310 3.514770 8.139986 25 C 6.051413 8.272702 2.855867 4.836300 7.326916 26 C 3.629129 4.128003 4.443361 11.399968 4.237962 27 C 3.940163 4.397919 5.220552 11.628253 4.353269 28 C 4.903503 4.788086 6.568935 12.959462 4.995226 29 C 5.533419 4.949979 7.231950 14.017216 5.501447 30 C 5.311426 4.698657 6.697931 13.837747 5.402185 31 C 4.416636 4.278967 5.365578 12.592387 4.795290 32 H 2.100548 2.149055 6.898324 10.995578 1.081499 33 H 3.241508 2.154194 6.142950 12.581522 3.146108 34 H 3.464475 5.386478 1.996144 8.220324 4.704307 35 H 5.078965 5.891242 3.324518 10.951200 6.020039 36 H 7.360294 9.005273 3.354861 7.717345 8.609476 37 H 7.719327 9.653899 4.089527 5.638149 8.979604 38 H 8.948716 11.053097 5.843911 3.495603 10.155046 39 H 7.093286 9.367382 4.875042 3.496970 8.227244 40 H 5.463038 7.667109 2.496227 5.650747 6.726255 41 H 3.852904 4.740703 4.980473 10.856373 4.379794 42 H 6.441971 5.622234 8.306460 15.031960 6.258993 43 H 6.091681 5.213255 7.450952 14.727380 6.097498 44 H 3.298612 3.921290 3.823446 10.734054 4.121203 45 H 2.632518 4.225008 2.736148 9.026234 3.836201 46 H 5.626654 7.055371 2.955855 9.605106 6.694587 47 H 6.660387 7.841771 3.453147 10.520251 7.714922 48 H 5.889598 6.772051 4.155990 11.298810 6.748018 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431182 1.551605 0.000000 14 C 4.707985 2.535706 1.563718 0.000000 15 C 5.859375 3.902152 2.550974 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097177 4.665197 4.789481 3.907882 4.700508 18 C 6.752717 4.300403 4.265613 3.664159 4.343741 19 C 10.826485 8.915068 8.948512 8.913050 9.234812 20 C 7.606434 5.292348 5.288230 4.924283 5.460374 21 C 8.636927 6.387184 6.563502 6.147277 6.741498 22 C 9.598532 7.465305 7.630930 7.343943 7.854140 23 C 9.655926 7.626085 7.650917 7.540934 7.912721 24 C 8.748251 6.738536 6.592407 6.587092 6.858801 25 C 7.686279 5.524779 5.327083 5.223710 5.555449 26 C 3.252566 2.522730 1.519439 2.531580 3.013199 27 C 3.901850 3.609175 2.533759 3.604253 3.642647 28 C 4.464423 4.744933 3.805773 4.752957 4.655995 29 C 4.516097 5.091701 4.348000 5.118653 5.136581 30 C 3.955603 4.385734 3.843150 4.429803 4.712379 31 C 3.280462 3.093659 2.554041 3.137765 3.689553 32 H 3.127972 4.465150 5.112061 6.634434 7.549203 33 H 1.081818 2.835319 3.696112 4.727698 5.892796 34 H 4.684863 2.641762 1.925451 2.490653 3.034809 35 H 4.659267 2.757718 2.164063 1.094464 2.151424 36 H 7.965591 5.605492 5.841491 4.944116 5.710949 37 H 8.836310 6.577438 6.872964 6.320287 7.014790 38 H 10.449350 8.351767 8.606123 8.278892 8.827540 39 H 9.031876 7.174526 6.919873 7.059923 7.207066 40 H 7.101027 4.990184 4.576342 4.590881 4.797914 41 H 4.392388 3.862854 2.732500 3.840444 3.757393 42 H 5.333007 6.139605 5.431475 6.168912 6.103261 43 H 4.450193 5.054823 4.690714 5.112632 5.449404 44 H 2.654833 1.091861 2.191284 2.684097 4.146065 45 H 3.293336 1.092533 2.170737 2.847180 4.224127 46 H 6.175624 4.193677 2.780533 2.165280 1.092561 47 H 6.760240 4.699646 3.506521 2.169802 1.092244 48 H 5.800581 4.238799 2.808476 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226772 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722912 3.010375 2.498951 3.714170 1.404320 22 C 5.977506 4.391584 3.769268 2.450744 2.425944 23 C 6.326447 5.207194 4.269282 1.423684 2.805717 24 C 5.537527 4.951825 3.761040 2.450628 2.426210 25 C 4.153830 3.776087 2.485134 3.715272 1.403666 26 C 3.852212 6.211816 5.753250 10.334800 6.777228 27 C 4.871326 7.233310 6.581507 10.626101 7.424087 28 C 6.121985 8.517954 7.931628 11.975371 8.805235 29 C 6.565181 8.951709 8.557410 12.993812 9.577491 30 C 5.853059 8.155456 7.944943 12.765806 9.093027 31 C 4.509650 6.790824 6.584657 11.501696 7.752114 32 H 7.064422 8.521711 7.756481 10.193314 8.079537 33 H 5.514226 7.236781 7.077886 11.541444 8.081078 34 H 2.488366 4.249092 3.241470 7.155453 3.851218 35 H 2.115756 4.249737 4.327311 9.799586 5.695726 36 H 3.488403 1.080456 2.219081 6.601945 2.938321 37 H 4.833416 2.704989 2.726181 4.579903 2.163687 38 H 6.867174 5.048446 4.643358 2.673591 3.409308 39 H 6.178421 5.896319 4.631411 2.673830 3.409633 40 H 3.771261 4.056145 2.687028 4.590164 2.152315 41 H 4.901613 7.161307 6.329639 9.897612 6.990264 42 H 7.629182 10.017764 9.635474 14.022763 10.651788 43 H 6.494491 8.698517 8.632656 13.637803 9.852162 44 H 3.084747 4.701780 4.655400 9.624163 5.808402 45 H 2.638943 3.937060 3.487874 7.937758 4.365938 46 H 2.766975 4.825595 4.180548 8.536386 5.059794 47 H 2.708566 4.544187 4.408537 9.406404 5.572398 48 H 3.437493 5.731141 5.398191 10.209314 6.506411 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427920 1.403265 0.000000 25 C 2.414927 2.789247 2.413245 1.384832 0.000000 26 C 8.072662 9.121495 9.072825 7.945269 6.722288 27 C 8.779712 9.701886 9.458163 8.216747 7.113590 28 C 10.160789 11.087889 10.827325 9.568481 8.485942 29 C 10.891714 11.916403 11.784731 10.585194 9.424416 30 C 10.338796 11.457861 11.486556 10.383875 9.140126 31 C 8.975855 10.114282 10.197471 9.143256 7.870949 32 H 9.060991 9.637412 9.322255 8.368487 7.706195 33 H 9.089321 10.146001 10.312747 9.439470 8.297446 34 H 5.212446 6.096697 5.912687 4.755963 3.562449 35 H 6.809652 8.078211 8.404132 7.536001 6.159032 36 H 2.898562 4.227073 5.275310 5.303025 4.311712 37 H 1.085411 2.131283 3.391109 3.874258 3.403978 38 H 2.146108 1.084676 2.159502 3.410206 3.873905 39 H 3.873750 3.410485 2.158317 1.084815 2.147465 40 H 3.397048 3.873750 3.396882 2.142220 1.084527 41 H 8.367139 9.176597 8.799595 7.502386 6.498124 42 H 11.971380 12.987696 12.831033 11.612770 10.471572 43 H 11.046824 12.216707 12.331117 11.278605 10.004521 44 H 6.798333 7.973089 8.295026 7.509559 6.250722 45 H 5.389891 6.443336 6.649812 5.852772 4.671740 46 H 6.402903 7.386540 7.277218 6.131794 4.910118 47 H 6.747125 7.899010 8.071524 7.124607 5.824891 48 H 7.806618 8.904869 8.910313 7.801055 6.525416 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393996 1.385128 32 H 5.123560 5.023111 5.582638 6.192685 6.266729 33 H 3.349683 4.190868 4.594462 4.329880 3.505469 34 H 3.189672 3.605256 4.991235 5.874858 5.631661 35 H 2.730113 3.991127 4.939833 5.003107 4.067246 36 H 7.256178 8.303949 9.581464 9.978692 9.132868 37 H 8.384226 9.227648 10.590377 11.205979 10.530940 38 H 10.109950 10.736309 12.122924 12.919461 12.413278 39 H 8.162571 8.251740 9.556366 10.668246 10.607075 40 H 5.880391 6.153311 7.509257 8.503354 8.314546 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886480 4.169330 5.142511 5.207096 4.245512 45 H 3.452359 4.429750 5.663903 6.125355 5.460617 46 H 3.366957 3.676540 4.786209 5.527844 5.329530 47 H 4.011890 4.693170 5.619036 5.980393 5.465028 48 H 2.673079 3.129208 3.896203 4.276424 3.952457 31 32 33 34 35 31 C 0.000000 32 H 5.757228 0.000000 33 H 2.927135 4.162106 0.000000 34 H 4.428814 5.343007 5.237534 0.000000 35 H 2.810150 7.019528 4.429965 3.502279 0.000000 36 H 7.772063 9.374199 8.074701 5.289964 5.190200 37 H 9.150675 9.537866 9.184088 5.763870 6.831052 38 H 11.055690 10.491184 10.973439 7.134431 8.951996 39 H 9.438492 8.343381 9.794143 5.010634 8.070087 40 H 7.100634 7.114181 7.731285 2.713432 5.607700 41 H 3.368978 4.895046 4.883776 3.168806 4.475502 42 H 3.388161 6.865696 5.095601 6.928738 6.007459 43 H 2.136758 6.983738 3.771898 6.552545 4.550466 44 H 2.965228 5.171316 2.556059 3.554728 2.462537 45 H 4.145810 4.707148 3.725305 2.417716 3.245380 46 H 4.338611 7.418162 6.386851 2.590277 3.061165 47 H 4.487548 8.573829 6.703898 3.866601 2.511858 48 H 3.169500 7.583619 5.752448 3.683022 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232737 0.000000 38 H 4.673071 2.455372 0.000000 39 H 6.325901 4.959039 4.305659 0.000000 40 H 4.797340 4.300955 4.958417 2.472396 0.000000 41 H 8.237633 8.926372 10.234415 7.432154 5.485995 42 H 11.039991 12.288482 13.995226 11.657810 9.532417 43 H 9.621754 11.153625 13.138328 11.556401 9.225906 44 H 5.560159 6.821074 8.793605 8.039214 5.806176 45 H 4.832507 5.591451 7.306719 6.366985 4.284184 46 H 5.849699 6.833039 8.404946 6.367728 4.052691 47 H 5.452452 6.920041 8.816356 7.554648 5.194988 48 H 6.739090 8.085737 9.890802 8.069270 5.696006 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632109 6.216048 4.705937 0.000000 45 H 4.472214 7.182797 6.133115 1.771176 0.000000 46 H 3.471087 6.488725 6.182411 4.678391 4.365541 47 H 4.830410 6.896402 6.074002 4.789836 4.920344 48 H 3.436941 5.176191 4.688488 4.427335 4.788807 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417650 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8173399883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000002 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2233. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2251 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2233. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000722 0.000000531 0.000001819 2 9 -0.000001220 0.000000702 0.000001552 3 9 -0.000003075 0.000000047 -0.000001176 4 8 -0.000000616 -0.000000224 -0.000000483 5 7 0.000000695 -0.000000200 -0.000000248 6 7 0.000000278 -0.000000338 -0.000000913 7 7 0.000000125 -0.000000310 -0.000000644 8 7 0.000000408 0.000000023 0.000000295 9 7 0.000003166 -0.000001233 -0.000002129 10 6 0.000000205 -0.000000366 -0.000001370 11 6 -0.000000091 0.000000087 -0.000000272 12 6 0.000000106 -0.000000089 0.000000351 13 6 -0.000000498 0.000000356 0.000000316 14 6 -0.000000959 0.000000122 0.000000848 15 6 -0.000001469 0.000000610 0.000000894 16 6 0.000000096 0.000000323 0.000001051 17 6 0.000001332 0.000000233 0.000001398 18 6 0.000001168 0.000000043 0.000000645 19 6 0.000002334 -0.000000711 -0.000002262 20 6 0.000001550 -0.000000202 -0.000000134 21 6 0.000002287 -0.000000326 0.000000237 22 6 0.000002908 -0.000000585 -0.000000456 23 6 0.000002443 -0.000000777 -0.000001143 24 6 0.000001501 -0.000000713 -0.000001166 25 6 0.000001287 -0.000000454 -0.000000676 26 6 -0.000001250 0.000000208 0.000000211 27 6 -0.000001878 0.000000154 -0.000000596 28 6 -0.000002686 0.000000187 -0.000000253 29 6 -0.000002673 0.000000409 0.000000081 30 6 -0.000002257 0.000000613 0.000000708 31 6 -0.000001368 0.000000379 0.000000622 32 1 0.000000330 -0.000000710 -0.000001873 33 1 -0.000000130 0.000000262 0.000000627 34 1 -0.000000235 0.000000003 -0.000000474 35 1 -0.000000637 0.000000636 0.000001483 36 1 0.000001791 0.000000343 0.000001717 37 1 0.000002595 -0.000000175 0.000000772 38 1 0.000003265 -0.000000543 -0.000000326 39 1 0.000001182 -0.000000770 -0.000001988 40 1 0.000000599 -0.000000391 -0.000000928 41 1 -0.000001864 -0.000000034 -0.000001041 42 1 -0.000003313 0.000000487 0.000000081 43 1 -0.000002301 0.000000743 0.000001306 44 1 0.000000291 0.000000261 0.000000933 45 1 0.000000747 -0.000000013 0.000000229 46 1 -0.000001427 0.000000281 0.000000267 47 1 -0.000001442 0.000000616 0.000001307 48 1 -0.000002026 0.000000507 0.000000801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000461 RMS 0.000000067 Search for a local minimum. Step number 40 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 40 DE= -2.77D-11 DEPred=-9.16D-12 R= 3.03D+00 Trust test= 3.03D+00 RLast= 3.64D-05 DXMaxT set to 1.41D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 ITU= -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00244 0.00355 0.00506 0.00684 Eigenvalues --- 0.00806 0.00846 0.00959 0.01236 0.01621 Eigenvalues --- 0.01704 0.01822 0.01921 0.02028 0.02047 Eigenvalues --- 0.02098 0.02122 0.02128 0.02143 0.02174 Eigenvalues --- 0.02184 0.02207 0.02211 0.02216 0.02230 Eigenvalues --- 0.02242 0.02251 0.02261 0.02265 0.02406 Eigenvalues --- 0.02479 0.02568 0.03690 0.04353 0.04539 Eigenvalues --- 0.05026 0.05047 0.05339 0.05476 0.05583 Eigenvalues --- 0.05635 0.05877 0.06465 0.06825 0.07020 Eigenvalues --- 0.08091 0.08518 0.08606 0.09655 0.12321 Eigenvalues --- 0.14916 0.15614 0.15823 0.15918 0.15974 Eigenvalues --- 0.15982 0.15997 0.16003 0.16008 0.16022 Eigenvalues --- 0.16036 0.16056 0.16179 0.16629 0.17822 Eigenvalues --- 0.18562 0.19476 0.20401 0.22058 0.22209 Eigenvalues --- 0.22853 0.23118 0.23330 0.23607 0.23783 Eigenvalues --- 0.24376 0.24635 0.24933 0.24989 0.25047 Eigenvalues --- 0.25140 0.25438 0.25444 0.26062 0.26270 Eigenvalues --- 0.29134 0.29789 0.29915 0.30837 0.32224 Eigenvalues --- 0.33232 0.33571 0.34426 0.34499 0.34563 Eigenvalues --- 0.34654 0.34735 0.34953 0.35263 0.35393 Eigenvalues --- 0.35418 0.35445 0.35489 0.35526 0.35537 Eigenvalues --- 0.35827 0.35954 0.36271 0.36662 0.37857 Eigenvalues --- 0.38999 0.40948 0.41500 0.41746 0.42293 Eigenvalues --- 0.43016 0.44964 0.45179 0.45352 0.45976 Eigenvalues --- 0.46591 0.46713 0.46934 0.47151 0.47570 Eigenvalues --- 0.47966 0.48648 0.48888 0.50901 0.51252 Eigenvalues --- 0.52088 0.53191 0.54127 0.55307 0.58467 Eigenvalues --- 0.62725 0.66485 1.22683 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-3.70422033D-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= 1.71165825D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 -0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -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 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.033021D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890920 8.120055 6.735568 2 9 0 -1.792289 10.948066 2.995952 3 9 0 2.395545 9.331954 -0.055773 4 8 0 1.184364 8.321261 4.471358 5 7 0 1.088248 11.290223 4.951496 6 7 0 2.380352 11.058420 5.302339 7 7 0 2.202654 12.983975 4.100514 8 7 0 -0.465262 7.306573 6.529040 9 7 0 3.545360 3.962376 12.095249 10 6 0 2.996072 12.105593 4.768821 11 6 0 1.008403 12.429730 4.233433 12 6 0 0.044439 10.326073 5.219838 13 6 0 0.057024 9.133085 4.227819 14 6 0 -1.258192 8.307031 4.409633 15 6 0 -1.273043 7.083611 3.494302 16 6 0 -1.414257 7.885436 5.841030 17 6 0 -2.157939 7.390900 8.100527 18 6 0 -0.863404 7.021898 7.818245 19 6 0 2.793417 4.484317 11.367634 20 6 0 0.071503 6.373063 8.738634 21 6 0 -0.238765 6.213888 10.098970 22 6 0 0.646709 5.595336 10.963378 23 6 0 1.877528 5.119686 10.482011 24 6 0 2.200549 5.275755 9.125379 25 6 0 1.305176 5.895211 8.269609 26 6 0 0.174642 9.632802 2.797733 27 6 0 1.247088 9.243682 1.993663 28 6 0 1.349129 9.725645 0.697487 29 6 0 0.418747 10.595253 0.149054 30 6 0 -0.651655 10.995789 0.941800 31 6 0 -0.751199 10.512504 2.236060 32 1 0 4.063566 12.240977 4.877301 33 1 0 0.069781 12.810139 3.853159 34 1 0 1.018970 7.872688 5.320255 35 1 0 -2.098629 8.958658 4.150985 36 1 0 -2.715090 7.262437 9.017295 37 1 0 -1.179681 6.587001 10.490866 38 1 0 0.397466 5.480001 12.012710 39 1 0 3.150541 4.908501 8.751933 40 1 0 1.553049 6.010419 7.220092 41 1 0 1.996155 8.568492 2.387287 42 1 0 0.533573 10.950602 -0.868303 43 1 0 -1.405623 11.680477 0.570736 44 1 0 -0.909620 10.855327 5.177139 45 1 0 0.183254 9.948510 6.235616 46 1 0 -0.412612 6.443311 3.702542 47 1 0 -2.183873 6.499842 3.644635 48 1 0 -1.230609 7.386440 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815533 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666376 4.235255 4.794098 0.000000 5 N 5.391350 3.498388 5.533225 3.009070 0.000000 6 N 6.202777 4.768913 5.629412 3.100477 1.358807 7 N 7.519689 4.617852 5.536171 4.786997 2.198833 8 N 2.566754 5.244443 7.459634 2.825758 4.557576 9 N 9.350838 12.652571 13.334233 9.093838 10.524635 10 C 7.376264 5.235583 5.597357 4.206178 2.082784 11 C 6.327613 3.401553 5.469705 4.119112 1.349246 12 C 3.972440 2.950612 5.860721 2.424649 1.446074 13 C 4.000676 2.869078 4.884403 1.410413 2.498073 14 C 2.847935 3.042830 5.860043 2.443377 3.833904 15 C 3.767962 3.930901 5.578227 2.919805 5.039314 16 C 1.742348 4.197270 7.167935 2.969643 4.318145 17 C 1.712320 6.232480 9.540814 5.020700 5.971502 18 C 2.547344 6.287458 8.829342 4.133202 5.499618 19 C 8.184517 11.527958 12.415801 8.054180 9.507617 20 C 3.979975 7.575141 9.565449 4.821160 6.289249 21 C 4.688270 8.676332 10.944438 6.175463 7.350281 22 C 6.063283 9.903550 11.766156 7.061591 8.292733 23 C 6.765807 10.172446 11.360301 6.845328 8.323767 24 C 6.302721 9.256767 10.039140 5.653995 7.404886 25 C 4.991036 7.933290 9.072601 4.508551 6.337435 26 C 5.214653 2.374453 3.628418 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600324 28 C 7.550784 4.079922 1.348103 4.030079 4.540104 29 C 7.775775 3.621877 2.354912 4.943634 4.898435 30 C 6.844844 2.350077 3.612330 4.793938 4.380823 31 C 5.527006 1.360522 4.067947 3.680286 3.370757 32 H 8.294577 6.285072 5.964892 4.880447 3.124412 33 H 6.250673 2.769373 5.725967 4.666314 2.133955 34 H 4.165518 4.771112 5.738127 0.974269 3.438070 35 H 2.830379 2.320708 6.167152 3.359607 4.029044 36 H 2.443912 7.119831 10.617065 6.082138 6.871620 37 H 4.402370 8.692980 11.469464 6.695584 7.612386 38 H 6.755116 10.770175 12.824903 8.097157 9.170420 39 H 7.132955 9.697382 9.884970 5.816881 7.708615 40 H 4.943095 7.308557 8.042426 3.609912 5.765319 41 H 6.556840 4.514993 2.590546 2.250218 3.848023 42 H 8.806701 4.510223 2.597531 5.987398 5.856028 43 H 7.272405 2.562736 4.511868 5.762570 5.055962 44 H 3.719672 2.354842 6.374022 3.362200 2.057067 45 H 3.611612 3.923940 6.697459 2.600532 2.065956 46 H 4.260602 4.763990 5.509531 2.582268 5.225421 47 H 3.560740 4.512296 6.533372 3.917404 5.946629 48 H 4.658817 3.647508 4.815333 3.288233 5.186482 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866073 6.726693 0.000000 9 N 9.892154 12.128804 7.632262 0.000000 10 C 1.326771 1.359301 6.173312 10.967691 0.000000 11 C 2.214789 1.323288 5.804156 11.829639 2.083874 12 C 2.449414 3.602114 3.330343 10.001218 3.475952 13 C 3.203024 4.410134 2.984048 10.039978 4.215030 14 C 4.648233 5.826389 2.474174 10.050812 5.714616 15 C 5.693453 6.874755 3.148309 10.340957 6.713422 16 C 4.975649 6.488956 1.307299 8.894012 6.197609 17 C 6.471217 8.142319 2.311242 7.761456 7.739019 18 C 5.757192 7.666068 1.378988 6.862261 7.073790 19 C 8.954176 11.198402 6.480441 1.169301 10.083117 20 C 6.252319 8.352133 2.458021 5.398699 7.561377 21 C 7.303214 9.368889 3.740276 4.834670 8.578277 22 C 8.055941 10.203522 4.881410 3.514238 9.288460 23 C 7.896228 10.132929 5.088922 2.592984 9.093656 24 C 6.934493 9.201409 4.239310 3.514770 8.139972 25 C 6.051399 8.272690 2.855867 4.836299 7.326902 26 C 3.629131 4.128006 4.443362 11.399968 4.237965 27 C 3.940165 4.397922 5.220553 11.628253 4.353272 28 C 4.903506 4.788090 6.568936 12.959462 4.995230 29 C 5.533422 4.949985 7.231951 14.017216 5.501452 30 C 5.311430 4.698663 6.697932 13.837747 5.402190 31 C 4.416639 4.278972 5.365578 12.592387 4.795294 32 H 2.100548 2.149055 6.898322 10.995568 1.081499 33 H 3.241508 2.154194 6.142950 12.581518 3.146108 34 H 3.464473 5.386477 1.996144 8.220324 4.704306 35 H 5.078966 5.891244 3.324518 10.951200 6.020041 36 H 7.360294 9.005273 3.354861 7.717346 8.609475 37 H 7.719342 9.653914 4.089529 5.638147 8.979619 38 H 8.948725 11.053107 5.843912 3.495602 10.155055 39 H 7.093264 9.367361 4.875041 3.496970 8.227221 40 H 5.463015 7.667088 2.496227 5.650746 6.726232 41 H 3.852905 4.740704 4.980475 10.856374 4.379797 42 H 6.441975 5.622240 8.306461 15.031960 6.258999 43 H 6.091685 5.213262 7.450953 14.727380 6.097504 44 H 3.298612 3.921290 3.823447 10.734052 4.121203 45 H 2.632518 4.225007 2.736147 9.026231 3.836201 46 H 5.626654 7.055373 2.955856 9.605108 6.694588 47 H 6.660388 7.841774 3.453148 10.520252 7.714924 48 H 5.889600 6.772054 4.155991 11.298812 6.748022 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431183 1.551605 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859377 3.902152 2.550974 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097178 4.665198 4.789481 3.907882 4.700507 18 C 6.752717 4.300404 4.265614 3.664159 4.343742 19 C 10.826480 8.915065 8.948511 8.913050 9.234813 20 C 7.606433 5.292348 5.288231 4.924284 5.460375 21 C 8.636934 6.387190 6.563506 6.147279 6.741497 22 C 9.598537 7.465310 7.630934 7.343944 7.854139 23 C 9.655923 7.626084 7.650917 7.540934 7.912722 24 C 8.748240 6.738529 6.592404 6.587092 6.858805 25 C 7.686269 5.524772 5.327080 5.223710 5.555454 26 C 3.252568 2.522731 1.519439 2.531580 3.013200 27 C 3.901851 3.609174 2.533759 3.604254 3.642648 28 C 4.464424 4.744933 3.805773 4.752958 4.655997 29 C 4.516100 5.091701 4.348000 5.118654 5.136582 30 C 3.955607 4.385735 3.843151 4.429804 4.712380 31 C 3.280466 3.093660 2.554041 3.137766 3.689554 32 H 3.127972 4.465150 5.112063 6.634436 7.549205 33 H 1.081818 2.835319 3.696113 4.727700 5.892798 34 H 4.684861 2.641760 1.925450 2.490653 3.034810 35 H 4.659269 2.757718 2.164063 1.094464 2.151424 36 H 7.965591 5.605492 5.841491 4.944116 5.710948 37 H 8.836325 6.577451 6.872971 6.320290 7.014787 38 H 10.449359 8.351775 8.606128 8.278894 8.827538 39 H 9.031859 7.174514 6.919867 7.059922 7.207071 40 H 7.101009 4.990170 4.576334 4.590881 4.797921 41 H 4.392388 3.862854 2.732500 3.840445 3.757394 42 H 5.333010 6.139605 5.431475 6.168913 6.103262 43 H 4.450197 5.054824 4.690715 5.112632 5.449404 44 H 2.654833 1.091862 2.191284 2.684097 4.146065 45 H 3.293336 1.092533 2.170737 2.847180 4.224127 46 H 6.175625 4.193677 2.780533 2.165280 1.092561 47 H 6.760242 4.699647 3.506521 2.169802 1.092244 48 H 5.800584 4.238800 2.808476 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229399 0.000000 21 C 4.722913 3.010375 2.498952 3.714169 1.404320 22 C 5.977507 4.391585 3.769268 2.450743 2.425944 23 C 6.326447 5.207195 4.269282 1.423683 2.805717 24 C 5.537527 4.951825 3.761040 2.450627 2.426210 25 C 4.153830 3.776088 2.485134 3.715271 1.403666 26 C 3.852213 6.211817 5.753251 10.334799 6.777229 27 C 4.871326 7.233311 6.581509 10.626101 7.424088 28 C 6.121985 8.517954 7.931629 11.975371 8.805236 29 C 6.565182 8.951710 8.557411 12.993812 9.577493 30 C 5.853060 8.155456 7.944944 12.765805 9.093028 31 C 4.509651 6.790825 6.584658 11.501695 7.752115 32 H 7.064422 8.521710 7.756479 10.193305 8.079534 33 H 5.514227 7.236782 7.077886 11.541440 8.081077 34 H 2.488366 4.249092 3.241471 7.155453 3.851219 35 H 2.115756 4.249737 4.327311 9.799585 5.695727 36 H 3.488403 1.080456 2.219081 6.601946 2.938322 37 H 4.833418 2.704989 2.726182 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178420 5.896320 4.631411 2.673829 3.409632 40 H 3.771261 4.056146 2.687028 4.590163 2.152315 41 H 4.901614 7.161308 6.329640 9.897613 6.990265 42 H 7.629183 10.017765 9.635475 14.022763 10.651789 43 H 6.494492 8.698518 8.632657 13.637803 9.852163 44 H 3.084747 4.701782 4.655401 9.624162 5.808403 45 H 2.638942 3.937060 3.487874 7.937755 4.365937 46 H 2.766975 4.825595 4.180549 8.536388 5.059795 47 H 2.708565 4.544186 4.408537 9.406405 5.572398 48 H 3.437493 5.731141 5.398192 10.209315 6.506413 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414927 2.789246 2.413245 1.384832 0.000000 26 C 8.072666 9.121498 9.072826 7.945266 6.722285 27 C 8.779716 9.701890 9.458163 8.216746 7.113588 28 C 10.160793 11.087892 10.827325 9.568479 8.485940 29 C 10.891718 11.916407 11.784732 10.585193 9.424414 30 C 10.338801 11.457864 11.486556 10.383873 9.140124 31 C 8.975859 10.114286 10.197471 9.143253 7.870946 32 H 9.060997 9.637416 9.322249 8.368471 7.706180 33 H 9.089328 10.146006 10.312744 9.439460 8.297437 34 H 5.212450 6.096700 5.912687 4.755960 3.562445 35 H 6.809654 8.078213 8.404132 7.536001 6.159031 36 H 2.898562 4.227074 5.275312 5.303027 4.311715 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142220 1.084527 41 H 8.367143 9.176601 8.799597 7.502385 6.498123 42 H 11.971384 12.987700 12.831034 11.612768 10.471570 43 H 11.046828 12.216711 12.331117 11.278602 10.004519 44 H 6.798340 7.973094 8.295026 7.509553 6.250716 45 H 5.389898 6.443341 6.649810 5.852764 4.671731 46 H 6.402902 7.386539 7.277220 6.131799 4.910124 47 H 6.747122 7.899007 8.071525 7.124612 5.824897 48 H 7.806618 8.904869 8.910314 7.801059 6.525420 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393996 1.385128 32 H 5.123564 5.023116 5.582643 6.192692 6.266735 33 H 3.349685 4.190870 4.594464 4.329883 3.505474 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730114 3.991127 4.939833 5.003107 4.067247 36 H 7.256179 8.303950 9.581465 9.978693 9.132869 37 H 8.384234 9.227655 10.590384 11.205987 10.530948 38 H 10.109955 10.736314 12.122929 12.919466 12.413283 39 H 8.162566 8.251735 9.556362 10.668241 10.607070 40 H 5.880385 6.153305 7.509252 8.503349 8.314540 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886479 4.169329 5.142510 5.207095 4.245511 45 H 3.452359 4.429750 5.663904 6.125355 5.460618 46 H 3.366957 3.676540 4.786210 5.527845 5.329530 47 H 4.011891 4.693171 5.619038 5.980394 5.465029 48 H 2.673080 3.129210 3.896205 4.276425 3.952458 31 32 33 34 35 31 C 0.000000 32 H 5.757233 0.000000 33 H 2.927139 4.162106 0.000000 34 H 4.428814 5.343006 5.237533 0.000000 35 H 2.810150 7.019529 4.429967 3.502278 0.000000 36 H 7.772063 9.374197 8.074701 5.289964 5.190199 37 H 9.150683 9.537881 9.184103 5.763876 6.831055 38 H 11.055696 10.491193 10.973448 7.134435 8.951998 39 H 9.438486 8.343355 9.794128 5.010629 8.070086 40 H 7.100628 7.114156 7.731269 2.713424 5.607699 41 H 3.368978 4.895049 4.883776 3.168807 4.475502 42 H 3.388161 6.865704 5.095604 6.928738 6.007460 43 H 2.136758 6.983745 3.771903 6.552545 4.550466 44 H 2.965227 5.171316 2.556059 3.554727 2.462537 45 H 4.145810 4.707148 3.725305 2.417715 3.245379 46 H 4.338611 7.418164 6.386853 2.590278 3.061165 47 H 4.487549 8.573831 6.703900 3.866602 2.511859 48 H 3.169500 7.583624 5.752451 3.683023 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232735 0.000000 38 H 4.673071 2.455372 0.000000 39 H 6.325904 4.959039 4.305659 0.000000 40 H 4.797343 4.300955 4.958416 2.472395 0.000000 41 H 8.237635 8.926378 10.234420 7.432150 5.485990 42 H 11.039992 12.288489 13.995231 11.657806 9.532412 43 H 9.621754 11.153633 13.138334 11.556395 9.225901 44 H 5.560160 6.821088 8.793613 8.039204 5.806164 45 H 4.832507 5.591465 7.306728 6.366972 4.284168 46 H 5.849699 6.833036 8.404944 6.367735 4.052700 47 H 5.452451 6.920034 8.816352 7.554656 5.194999 48 H 6.739089 8.085735 9.890801 8.069275 5.696013 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632108 6.216048 4.705937 0.000000 45 H 4.472214 7.182797 6.133116 1.771177 0.000000 46 H 3.471088 6.488726 6.182410 4.678391 4.365540 47 H 4.830411 6.896403 6.074003 4.789837 4.920343 48 H 3.436943 5.176192 4.688488 4.427335 4.788807 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417649 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171453130 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000007 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 3586 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2193 1152. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000729 0.000000544 0.000001732 2 9 -0.000001270 0.000000729 0.000001618 3 9 -0.000003171 0.000000097 -0.000001110 4 8 -0.000000605 -0.000000170 -0.000000510 5 7 0.000000511 -0.000000320 -0.000000174 6 7 0.000000356 -0.000000343 -0.000000946 7 7 0.000000188 -0.000000349 -0.000000645 8 7 0.000000369 0.000000136 0.000000256 9 7 0.000003065 -0.000001165 -0.000002267 10 6 0.000000137 -0.000000292 -0.000001384 11 6 0.000000030 0.000000186 -0.000000253 12 6 0.000000034 -0.000000118 0.000000327 13 6 -0.000000503 0.000000280 0.000000376 14 6 -0.000000954 0.000000175 0.000000975 15 6 -0.000001448 0.000000583 0.000000883 16 6 0.000000092 0.000000293 0.000001067 17 6 0.000001257 0.000000278 0.000001460 18 6 0.000001264 -0.000000011 0.000000505 19 6 0.000002614 -0.000000913 -0.000001895 20 6 0.000001610 -0.000000218 -0.000000208 21 6 0.000002160 -0.000000267 0.000000260 22 6 0.000002884 -0.000000621 -0.000000372 23 6 0.000002430 -0.000000740 -0.000001307 24 6 0.000001469 -0.000000646 -0.000001236 25 6 0.000001315 -0.000000461 -0.000000737 26 6 -0.000001111 0.000000096 0.000000256 27 6 -0.000001841 0.000000199 -0.000000724 28 6 -0.000002709 0.000000158 -0.000000249 29 6 -0.000002527 0.000000297 0.000000098 30 6 -0.000002213 0.000000671 0.000000554 31 6 -0.000001467 0.000000395 0.000000705 32 1 0.000000321 -0.000000717 -0.000001897 33 1 -0.000000154 0.000000234 0.000000579 34 1 -0.000000162 -0.000000072 -0.000000475 35 1 -0.000000666 0.000000630 0.000001467 36 1 0.000001787 0.000000317 0.000001772 37 1 0.000002571 -0.000000137 0.000000761 38 1 0.000003248 -0.000000534 -0.000000284 39 1 0.000001199 -0.000000793 -0.000001994 40 1 0.000000553 -0.000000385 -0.000000919 41 1 -0.000001882 -0.000000035 -0.000001001 42 1 -0.000003329 0.000000497 0.000000105 43 1 -0.000002334 0.000000762 0.000001320 44 1 0.000000280 0.000000294 0.000000936 45 1 0.000000759 0.000000002 0.000000196 46 1 -0.000001430 0.000000283 0.000000264 47 1 -0.000001435 0.000000636 0.000001310 48 1 -0.000002024 0.000000534 0.000000805 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003329 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000334 RMS 0.000000062 Search for a local minimum. Step number 41 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 41 DE= 3.00D-11 DEPred=-4.03D-12 R=-7.44D+00 Trust test=-7.44D+00 RLast= 2.52D-05 DXMaxT set to 7.07D-02 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 ITU= 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00170 0.00239 0.00355 0.00500 0.00658 Eigenvalues --- 0.00801 0.00842 0.00955 0.01234 0.01622 Eigenvalues --- 0.01701 0.01822 0.01921 0.02028 0.02047 Eigenvalues --- 0.02098 0.02121 0.02129 0.02142 0.02174 Eigenvalues --- 0.02184 0.02207 0.02211 0.02216 0.02230 Eigenvalues --- 0.02242 0.02249 0.02263 0.02266 0.02405 Eigenvalues --- 0.02478 0.02551 0.03679 0.04352 0.04545 Eigenvalues --- 0.05029 0.05046 0.05347 0.05506 0.05578 Eigenvalues --- 0.05636 0.05877 0.06411 0.06839 0.06993 Eigenvalues --- 0.08087 0.08496 0.08608 0.09679 0.12330 Eigenvalues --- 0.14930 0.15604 0.15807 0.15927 0.15970 Eigenvalues --- 0.15987 0.15997 0.16000 0.16009 0.16023 Eigenvalues --- 0.16030 0.16055 0.16170 0.16636 0.17835 Eigenvalues --- 0.18627 0.19478 0.20420 0.22059 0.22213 Eigenvalues --- 0.22853 0.23119 0.23352 0.23602 0.23786 Eigenvalues --- 0.24398 0.24688 0.24869 0.24979 0.25043 Eigenvalues --- 0.25139 0.25415 0.25455 0.26125 0.26290 Eigenvalues --- 0.29110 0.29788 0.29926 0.30859 0.32268 Eigenvalues --- 0.33240 0.33591 0.34426 0.34500 0.34566 Eigenvalues --- 0.34656 0.34737 0.34964 0.35262 0.35393 Eigenvalues --- 0.35423 0.35445 0.35487 0.35527 0.35536 Eigenvalues --- 0.35823 0.35958 0.36305 0.36683 0.37837 Eigenvalues --- 0.39017 0.40965 0.41526 0.41707 0.42304 Eigenvalues --- 0.43012 0.45031 0.45186 0.45388 0.46003 Eigenvalues --- 0.46594 0.46733 0.46929 0.47155 0.47573 Eigenvalues --- 0.47970 0.48655 0.48864 0.51018 0.51251 Eigenvalues --- 0.52170 0.53200 0.54144 0.55297 0.58501 Eigenvalues --- 0.62691 0.66680 1.22657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-2.65539054D-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= 1.69643492D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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-3.12453 D102 0.01452 -0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 -0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000036 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-2.515993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890922 8.120054 6.735568 2 9 0 -1.792290 10.948066 2.995951 3 9 0 2.395546 9.331951 -0.055771 4 8 0 1.184362 8.321260 4.471358 5 7 0 1.088250 11.290221 4.951495 6 7 0 2.380354 11.058418 5.302339 7 7 0 2.202659 12.983972 4.100513 8 7 0 -0.465263 7.306575 6.529040 9 7 0 3.545364 3.962381 12.095247 10 6 0 2.996075 12.105589 4.768821 11 6 0 1.008407 12.429729 4.233432 12 6 0 0.044439 10.326074 5.219838 13 6 0 0.057023 9.133085 4.227820 14 6 0 -1.258194 8.307033 4.409634 15 6 0 -1.273048 7.083614 3.494303 16 6 0 -1.414259 7.885437 5.841031 17 6 0 -2.157941 7.390898 8.100527 18 6 0 -0.863405 7.021897 7.818245 19 6 0 2.793420 4.484320 11.367632 20 6 0 0.071502 6.373063 8.738634 21 6 0 -0.238769 6.213879 10.098968 22 6 0 0.646706 5.595328 10.963376 23 6 0 1.877530 5.119688 10.482010 24 6 0 2.200554 5.275766 9.125380 25 6 0 1.305180 5.895221 8.269611 26 6 0 0.174641 9.632801 2.797734 27 6 0 1.247087 9.243681 1.993664 28 6 0 1.349129 9.725643 0.697489 29 6 0 0.418748 10.595251 0.149054 30 6 0 -0.651655 10.995787 0.941799 31 6 0 -0.751199 10.512504 2.236059 32 1 0 4.063569 12.240971 4.877302 33 1 0 0.069786 12.810139 3.853157 34 1 0 1.018969 7.872688 5.320257 35 1 0 -2.098631 8.958662 4.150987 36 1 0 -2.715092 7.262435 9.017296 37 1 0 -1.179688 6.586984 10.490863 38 1 0 0.397461 5.479985 12.012706 39 1 0 3.150549 4.908520 8.751934 40 1 0 1.553056 6.010436 7.220095 41 1 0 1.996155 8.568490 2.387289 42 1 0 0.533574 10.950598 -0.868303 43 1 0 -1.405622 11.680476 0.570734 44 1 0 -0.909619 10.855330 5.177137 45 1 0 0.183253 9.948511 6.235616 46 1 0 -0.412617 6.443312 3.702541 47 1 0 -2.183878 6.499845 3.644637 48 1 0 -1.230615 7.386443 2.444910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815536 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666377 4.235256 4.794097 0.000000 5 N 5.391354 3.498390 5.533223 3.009070 0.000000 6 N 6.202780 4.768916 5.629410 3.100477 1.358807 7 N 7.519693 4.617856 5.536168 4.786997 2.198833 8 N 2.566754 5.244442 7.459632 2.825757 4.557575 9 N 9.350838 12.652570 13.334227 9.093835 10.524631 10 C 7.376267 5.235586 5.597356 4.206178 2.082784 11 C 6.327618 3.401557 5.469702 4.119112 1.349246 12 C 3.972444 2.950613 5.860719 2.424650 1.446074 13 C 4.000677 2.869079 4.884403 1.410413 2.498073 14 C 2.847935 3.042830 5.860044 2.443377 3.833904 15 C 3.767960 3.930898 5.578228 2.919806 5.039314 16 C 1.742348 4.197271 7.167935 2.969642 4.318146 17 C 1.712321 6.232483 9.540813 5.020700 5.971505 18 C 2.547344 6.287460 8.829340 4.133201 5.499619 19 C 8.184517 11.527957 12.415795 8.054177 9.507614 20 C 3.979976 7.575142 9.565446 4.821158 6.289248 21 C 4.688270 8.676336 10.944437 6.175463 7.350287 22 C 6.063284 9.903553 11.766154 7.061591 8.292737 23 C 6.765808 10.172446 11.360296 6.845326 8.323764 24 C 6.302722 9.256765 10.039133 5.653990 7.404877 25 C 4.991036 7.933287 9.072595 4.508545 6.337427 26 C 5.214655 2.374454 3.628418 2.353868 2.867126 27 C 6.393068 3.625924 2.350943 2.644572 3.600322 28 C 7.550785 4.079922 1.348103 4.030078 4.540103 29 C 7.775776 3.621877 2.354912 4.943634 4.898434 30 C 6.844846 2.350078 3.612330 4.793938 4.380824 31 C 5.527008 1.360522 4.067947 3.680286 3.370758 32 H 8.294580 6.285075 5.964890 4.880447 3.124412 33 H 6.250679 2.769376 5.725964 4.666314 2.133955 34 H 4.165519 4.771113 5.738125 0.974269 3.438069 35 H 2.830380 2.320707 6.167154 3.359607 4.029044 36 H 2.443912 7.119834 10.617064 6.082138 6.871624 37 H 4.402370 8.692987 11.469465 6.695587 7.612397 38 H 6.755117 10.770180 12.824902 8.097159 9.170427 39 H 7.132955 9.697377 9.884960 5.816873 7.708601 40 H 4.943096 7.308552 8.042418 3.609903 5.765304 41 H 6.556840 4.514993 2.590546 2.250217 3.848020 42 H 8.806703 4.510223 2.597531 5.987398 5.856027 43 H 7.272407 2.562736 4.511868 5.762571 5.055963 44 H 3.719678 2.354842 6.374020 3.362200 2.057067 45 H 3.611615 3.923941 6.697458 2.600533 2.065956 46 H 4.260600 4.763987 5.509529 2.582268 5.225420 47 H 3.560737 4.512294 6.533373 3.917405 5.946629 48 H 4.658815 3.647504 4.815335 3.288235 5.186481 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866072 6.726692 0.000000 9 N 9.892148 12.128797 7.632262 0.000000 10 C 1.326771 1.359301 6.173311 10.967683 0.000000 11 C 2.214789 1.323288 5.804156 11.829635 2.083874 12 C 2.449415 3.602114 3.330342 10.001216 3.475952 13 C 3.203024 4.410135 2.984047 10.039976 4.215031 14 C 4.648233 5.826389 2.474174 10.050812 5.714617 15 C 5.693453 6.874755 3.148311 10.340959 6.713422 16 C 4.975649 6.488957 1.307299 8.894012 6.197609 17 C 6.471219 8.142322 2.311242 7.761456 7.739021 18 C 5.757192 7.666069 1.378988 6.862261 7.073789 19 C 8.954171 11.198397 6.480441 1.169301 10.083111 20 C 6.252317 8.352132 2.458021 5.398699 7.561375 21 C 7.303219 9.368895 3.740277 4.834670 8.578282 22 C 8.055943 10.203525 4.881411 3.514238 9.288463 23 C 7.896223 10.132925 5.088922 2.592983 9.093651 24 C 6.934481 9.201398 4.239310 3.514769 8.139959 25 C 6.051388 8.272679 2.855867 4.836299 7.326890 26 C 3.629132 4.128007 4.443360 11.399964 4.237966 27 C 3.940164 4.397921 5.220551 11.628249 4.353271 28 C 4.903505 4.788089 6.568934 12.959457 4.995230 29 C 5.533423 4.949986 7.231949 14.017212 5.501453 30 C 5.311431 4.698666 6.697931 13.837744 5.402193 31 C 4.416641 4.278975 5.365578 12.592385 4.795296 32 H 2.100548 2.149054 6.898320 10.995559 1.081499 33 H 3.241508 2.154194 6.142950 12.581515 3.146108 34 H 3.464472 5.386475 1.996143 8.220321 4.704304 35 H 5.078965 5.891245 3.324518 10.951199 6.020041 36 H 7.360296 9.005277 3.354861 7.717347 8.609478 37 H 7.719353 9.653927 4.089530 5.638147 8.979631 38 H 8.948731 11.053115 5.843912 3.495602 10.155062 39 H 7.093247 9.367344 4.875041 3.496970 8.227202 40 H 5.462997 7.667071 2.496226 5.650746 6.726213 41 H 3.852903 4.740702 4.980473 10.856369 4.379795 42 H 6.441975 5.622241 8.306460 15.031956 6.259000 43 H 6.091687 5.213266 7.450953 14.727378 6.097507 44 H 3.298612 3.921290 3.823448 10.734052 4.121203 45 H 2.632518 4.225007 2.736147 9.026230 3.836201 46 H 5.626654 7.055372 2.955858 9.605111 6.694588 47 H 6.660388 7.841774 3.453148 10.520255 7.714924 48 H 5.889601 6.772055 4.155992 11.298814 6.748023 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431184 1.551605 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859377 3.902152 2.550974 1.528008 0.000000 16 C 5.394838 2.910393 2.514706 1.500332 2.483947 17 C 7.097182 4.665201 4.789482 3.907881 4.700506 18 C 6.752719 4.300405 4.265613 3.664159 4.343742 19 C 10.826477 8.915064 8.948509 8.913049 9.234815 20 C 7.606433 5.292348 5.288230 4.924284 5.460376 21 C 8.636941 6.387196 6.563508 6.147279 6.741496 22 C 9.598542 7.465314 7.630935 7.343944 7.854139 23 C 9.655921 7.626083 7.650915 7.540934 7.912724 24 C 8.748231 6.738524 6.592400 6.587092 6.858808 25 C 7.686260 5.524766 5.327075 5.223710 5.555457 26 C 3.252568 2.522730 1.519440 2.531580 3.013199 27 C 3.901849 3.609173 2.533759 3.604255 3.642648 28 C 4.464422 4.744932 3.805772 4.752958 4.655996 29 C 4.516099 5.091701 4.348001 5.118654 5.136581 30 C 3.955609 4.385735 3.843151 4.429804 4.712378 31 C 3.280467 3.093660 2.554042 3.137765 3.689551 32 H 3.127972 4.465150 5.112064 6.634436 7.549205 33 H 1.081818 2.835319 3.696114 4.727701 5.892798 34 H 4.684860 2.641760 1.925450 2.490655 3.034812 35 H 4.659269 2.757717 2.164063 1.094464 2.151424 36 H 7.965596 5.605496 5.841492 4.944116 5.710947 37 H 8.836338 6.577461 6.872976 6.320291 7.014785 38 H 10.449368 8.351781 8.606131 8.278894 8.827537 39 H 9.031844 7.174505 6.919860 7.059921 7.207075 40 H 7.100994 4.990159 4.576327 4.590880 4.797927 41 H 4.392385 3.862852 2.732500 3.840446 3.757396 42 H 5.333010 6.139605 5.431476 6.168913 6.103260 43 H 4.450200 5.054824 4.690715 5.112632 5.449401 44 H 2.654833 1.091862 2.191284 2.684098 4.146065 45 H 3.293336 1.092533 2.170737 2.847180 4.224127 46 H 6.175624 4.193677 2.780532 2.165280 1.092561 47 H 6.760242 4.699647 3.506521 2.169802 1.092244 48 H 5.800583 4.238799 2.808477 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375379 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229399 0.000000 21 C 4.722913 3.010376 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269282 1.423683 2.805717 24 C 5.537527 4.951826 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211818 5.753251 10.334796 6.777228 27 C 4.871326 7.233311 6.581508 10.626097 7.424086 28 C 6.121985 8.517954 7.931628 11.975366 8.805234 29 C 6.565182 8.951711 8.557411 12.993808 9.577491 30 C 5.853060 8.155458 7.944945 12.765803 9.093028 31 C 4.509651 6.790827 6.584658 11.501693 7.752115 32 H 7.064422 8.521711 7.756478 10.193297 8.079531 33 H 5.514229 7.236787 7.077889 11.541437 8.081078 34 H 2.488366 4.249092 3.241470 7.155450 3.851217 35 H 2.115756 4.249737 4.327311 9.799585 5.695727 36 H 3.488403 1.080456 2.219082 6.601947 2.938323 37 H 4.833419 2.704989 2.726182 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673829 3.409632 40 H 3.771260 4.056147 2.687029 4.590163 2.152315 41 H 4.901614 7.161307 6.329638 9.897608 6.990263 42 H 7.629183 10.017766 9.635475 14.022759 10.651788 43 H 6.494492 8.698520 8.632658 13.637802 9.852163 44 H 3.084750 4.701787 4.655405 9.624162 5.808405 45 H 2.638943 3.937063 3.487876 7.937755 4.365938 46 H 2.766975 4.825594 4.180550 8.536390 5.059797 47 H 2.708565 4.544184 4.408537 9.406407 5.572398 48 H 3.437493 5.731140 5.398192 10.209317 6.506413 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414927 2.789246 2.413244 1.384832 0.000000 26 C 8.072667 9.121499 9.072823 7.945262 6.722281 27 C 8.779716 9.701889 9.458160 8.216740 7.113583 28 C 10.160793 11.087891 10.827321 9.568473 8.485935 29 C 10.891719 11.916407 11.784729 10.585187 9.424409 30 C 10.338803 11.457866 11.486555 10.383869 9.140120 31 C 8.975862 10.114288 10.197470 9.143249 7.870943 32 H 9.061001 9.637418 9.322242 8.368457 7.706167 33 H 9.089335 10.146011 10.312743 9.439453 8.297430 34 H 5.212450 6.096699 5.912684 4.755955 3.562440 35 H 6.809655 8.078213 8.404132 7.536000 6.159031 36 H 2.898562 4.227075 5.275313 5.303028 4.311716 37 H 1.085411 2.131283 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367143 9.176599 8.799592 7.502379 6.498117 42 H 11.971385 12.987700 12.831031 11.612762 10.471565 43 H 11.046831 12.216713 12.331116 11.278599 10.004515 44 H 6.798347 7.973100 8.295027 7.509549 6.250712 45 H 5.389904 6.443346 6.649810 5.852759 4.671725 46 H 6.402902 7.386540 7.277222 6.131804 4.910128 47 H 6.747119 7.899006 8.071527 7.124617 5.824902 48 H 7.806618 8.904869 8.910316 7.801062 6.525423 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386640 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446424 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393996 1.385128 32 H 5.123565 5.023115 5.582643 6.192693 6.266738 33 H 3.349685 4.190868 4.594462 4.329883 3.505475 34 H 3.189672 3.605257 4.991235 5.874858 5.631662 35 H 2.730114 3.991129 4.939834 5.003108 4.067248 36 H 7.256180 8.303951 9.581465 9.978694 9.132871 37 H 8.384238 9.227658 10.590386 11.205991 10.530954 38 H 10.109957 10.736315 12.122929 12.919467 12.413286 39 H 8.162559 8.251727 9.556353 10.668233 10.607063 40 H 5.880377 6.153297 7.509244 8.503341 8.314534 41 H 2.149217 1.082554 2.147805 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413171 3.872928 3.380251 2.164221 1.083954 44 H 2.886479 4.169328 5.142508 5.207094 4.245511 45 H 3.452359 4.429750 5.663903 6.125355 5.460618 46 H 3.366955 3.676539 4.786207 5.527841 5.329527 47 H 4.011891 4.693172 5.619038 5.980394 5.465027 48 H 2.673079 3.129211 3.896205 4.276424 3.952455 31 32 33 34 35 31 C 0.000000 32 H 5.757235 0.000000 33 H 2.927140 4.162106 0.000000 34 H 4.428814 5.343004 5.237533 0.000000 35 H 2.810151 7.019530 4.429967 3.502279 0.000000 36 H 7.772065 9.374199 8.074707 5.289964 5.190199 37 H 9.150689 9.537892 9.184116 5.763879 6.831057 38 H 11.055699 10.491199 10.973457 7.134436 8.951999 39 H 9.438480 8.343334 9.794115 5.010623 8.070084 40 H 7.100621 7.114136 7.731256 2.713415 5.607698 41 H 3.368978 4.895047 4.883774 3.168806 4.475504 42 H 3.388161 6.865705 5.095604 6.928738 6.007461 43 H 2.136758 6.983748 3.771905 6.552546 4.550467 44 H 2.965227 5.171315 2.556059 3.554727 2.462536 45 H 4.145811 4.707148 3.725305 2.417715 3.245378 46 H 4.338608 7.418164 6.386852 2.590281 3.061165 47 H 4.487548 8.573831 6.703901 3.866604 2.511859 48 H 3.169497 7.583625 5.752450 3.683026 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232734 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325905 4.959039 4.305659 0.000000 40 H 4.797345 4.300956 4.958416 2.472394 0.000000 41 H 8.237634 8.926380 10.234419 7.432141 5.485982 42 H 11.039993 12.288493 13.995232 11.657797 9.532405 43 H 9.621757 11.153640 13.138338 11.556389 9.225895 44 H 5.560166 6.821100 8.793622 8.039197 5.806156 45 H 4.832510 5.591476 7.306735 6.366963 4.284157 46 H 5.849699 6.833035 8.404943 6.367740 4.052708 47 H 5.452449 6.920030 8.816349 7.554662 5.195007 48 H 6.739088 8.085734 9.890801 8.069279 5.696018 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632106 6.216047 4.705937 0.000000 45 H 4.472213 7.182797 6.133117 1.771177 0.000000 46 H 3.471087 6.488722 6.182407 4.678391 4.365542 47 H 4.830413 6.896403 6.074001 4.789837 4.920344 48 H 3.436946 5.176190 4.688484 4.427334 4.788807 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171582097 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1098. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3089 1489. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2496 546. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000694 0.000000478 0.000001962 2 9 -0.000000814 0.000000529 0.000001331 3 9 -0.000002886 -0.000000025 -0.000001307 4 8 -0.000000684 -0.000000098 -0.000000513 5 7 0.000000469 -0.000000013 -0.000000302 6 7 0.000000181 -0.000000397 -0.000000950 7 7 0.000000015 -0.000000168 -0.000000806 8 7 0.000000521 -0.000000041 0.000000480 9 7 0.000003142 -0.000001229 -0.000002176 10 6 0.000000357 -0.000000449 -0.000001271 11 6 -0.000000149 -0.000000141 -0.000000034 12 6 0.000000092 -0.000000087 0.000000286 13 6 -0.000000533 0.000000455 0.000000141 14 6 -0.000000728 0.000000344 0.000000746 15 6 -0.000001465 0.000000557 0.000000825 16 6 0.000000025 0.000000345 0.000000999 17 6 0.000001477 0.000000177 0.000001420 18 6 0.000000923 0.000000108 0.000000645 19 6 0.000002662 -0.000000925 -0.000001915 20 6 0.000001401 -0.000000183 0.000000077 21 6 0.000002370 -0.000000307 0.000000119 22 6 0.000002484 -0.000000390 -0.000000462 23 6 0.000002301 -0.000000756 -0.000000953 24 6 0.000001698 -0.000000714 -0.000001519 25 6 0.000001035 -0.000000323 -0.000000892 26 6 -0.000001794 0.000000488 0.000000299 27 6 -0.000002000 0.000000056 -0.000000193 28 6 -0.000002613 0.000000305 -0.000000690 29 6 -0.000002987 0.000000590 0.000000122 30 6 -0.000002239 0.000000461 0.000001091 31 6 -0.000001370 0.000000386 0.000000656 32 1 0.000000408 -0.000000677 -0.000001892 33 1 -0.000000009 0.000000207 0.000000603 34 1 -0.000000208 -0.000000117 -0.000000431 35 1 -0.000000634 0.000000561 0.000001508 36 1 0.000001905 0.000000338 0.000001571 37 1 0.000002696 -0.000000188 0.000000715 38 1 0.000003308 -0.000000564 -0.000000321 39 1 0.000001321 -0.000000836 -0.000002007 40 1 0.000000601 -0.000000398 -0.000000928 41 1 -0.000001710 -0.000000156 -0.000000982 42 1 -0.000003267 0.000000473 0.000000068 43 1 -0.000002232 0.000000699 0.000001301 44 1 0.000000403 0.000000221 0.000000952 45 1 0.000000753 0.000000011 0.000000186 46 1 -0.000001427 0.000000272 0.000000271 47 1 -0.000001471 0.000000600 0.000001315 48 1 -0.000002025 0.000000519 0.000000853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000350 RMS 0.000000068 Search for a local minimum. Step number 42 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 42 DE= -7.73D-12 DEPred=-2.52D-12 R= 3.07D+00 Trust test= 3.07D+00 RLast= 1.83D-05 DXMaxT set to 7.07D-02 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 ITU= 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00169 0.00237 0.00354 0.00492 0.00646 Eigenvalues --- 0.00797 0.00841 0.00954 0.01232 0.01621 Eigenvalues --- 0.01701 0.01822 0.01921 0.02027 0.02047 Eigenvalues --- 0.02099 0.02121 0.02128 0.02141 0.02174 Eigenvalues --- 0.02184 0.02207 0.02212 0.02216 0.02230 Eigenvalues --- 0.02242 0.02246 0.02264 0.02267 0.02408 Eigenvalues --- 0.02474 0.02531 0.03668 0.04341 0.04543 Eigenvalues --- 0.05030 0.05049 0.05347 0.05500 0.05577 Eigenvalues --- 0.05635 0.05867 0.06368 0.06854 0.06985 Eigenvalues --- 0.08083 0.08522 0.08612 0.09701 0.12330 Eigenvalues --- 0.14909 0.15599 0.15785 0.15926 0.15968 Eigenvalues --- 0.15988 0.15997 0.16003 0.16011 0.16023 Eigenvalues --- 0.16030 0.16054 0.16156 0.16644 0.17840 Eigenvalues --- 0.18600 0.19505 0.20427 0.22058 0.22215 Eigenvalues --- 0.22854 0.23114 0.23357 0.23617 0.23789 Eigenvalues --- 0.24413 0.24716 0.24842 0.24977 0.25043 Eigenvalues --- 0.25145 0.25404 0.25466 0.26162 0.26307 Eigenvalues --- 0.29077 0.29792 0.29936 0.30878 0.32318 Eigenvalues --- 0.33234 0.33620 0.34429 0.34502 0.34568 Eigenvalues --- 0.34655 0.34751 0.34979 0.35266 0.35394 Eigenvalues --- 0.35428 0.35446 0.35491 0.35524 0.35528 Eigenvalues --- 0.35838 0.35953 0.36340 0.36728 0.37795 Eigenvalues --- 0.39054 0.41145 0.41516 0.41687 0.42307 Eigenvalues --- 0.43091 0.44945 0.45190 0.45391 0.46099 Eigenvalues --- 0.46577 0.46713 0.46925 0.47139 0.47573 Eigenvalues --- 0.47973 0.48663 0.48864 0.51054 0.51208 Eigenvalues --- 0.52046 0.53201 0.54165 0.55351 0.58506 Eigenvalues --- 0.62713 0.66791 1.22700 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-2.95106668D-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= 1.68770837D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65178 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90466 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 -0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 -0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13519 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 -0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95884 0.00000 0.00000 -0.00000 -0.00000 -2.95884 D8 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 0.00000 0.00000 0.00000 0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01255 D11 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D12 -3.03452 -0.00000 0.00000 -0.00000 -0.00000 -3.03452 D13 0.12498 0.00000 0.00000 -0.00000 -0.00000 0.12498 D14 -1.34261 0.00000 0.00000 0.00000 0.00000 -1.34261 D15 2.80389 -0.00000 0.00000 0.00000 0.00000 2.80389 D16 0.76578 0.00000 0.00000 0.00000 0.00000 0.76579 D17 1.66665 0.00000 0.00000 0.00000 0.00000 1.66665 D18 -0.47004 0.00000 0.00000 0.00000 0.00000 -0.47003 D19 -2.50814 0.00000 0.00000 0.00000 0.00000 -2.50814 D20 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12650 0.00000 0.00000 0.00000 0.00000 3.12651 D22 -0.00202 -0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13341 0.00000 0.00000 -0.00000 -0.00000 -3.13341 D24 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D25 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13129 D26 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D27 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D28 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D29 -3.13980 0.00000 0.00000 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3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 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=-2.145238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890923 8.120049 6.735566 2 9 0 -1.792287 10.948069 2.995955 3 9 0 2.395540 9.331949 -0.055777 4 8 0 1.184362 8.321257 4.471355 5 7 0 1.088254 11.290219 4.951495 6 7 0 2.380358 11.058414 5.302334 7 7 0 2.202661 12.983972 4.100517 8 7 0 -0.465262 7.306575 6.529040 9 7 0 3.545363 3.962387 12.095253 10 6 0 2.996078 12.105587 4.768819 11 6 0 1.008409 12.429729 4.233438 12 6 0 0.044443 10.326071 5.219838 13 6 0 0.057024 9.133084 4.227819 14 6 0 -1.258193 8.307033 4.409633 15 6 0 -1.273049 7.083614 3.494301 16 6 0 -1.414258 7.885436 5.841030 17 6 0 -2.157942 7.390895 8.100525 18 6 0 -0.863406 7.021896 7.818245 19 6 0 2.793419 4.484324 11.367636 20 6 0 0.071502 6.373064 8.738634 21 6 0 -0.238773 6.213875 10.098967 22 6 0 0.646702 5.595325 10.963376 23 6 0 1.877529 5.119691 10.482013 24 6 0 2.200556 5.275773 9.125384 25 6 0 1.305183 5.895227 8.269613 26 6 0 0.174641 9.632801 2.797733 27 6 0 1.247085 9.243679 1.993661 28 6 0 1.349126 9.725642 0.697485 29 6 0 0.418744 10.595252 0.149053 30 6 0 -0.651656 10.995789 0.941801 31 6 0 -0.751198 10.512505 2.236060 32 1 0 4.063573 12.240968 4.877297 33 1 0 0.069787 12.810142 3.853168 34 1 0 1.018970 7.872686 5.320254 35 1 0 -2.098629 8.958663 4.150987 36 1 0 -2.715094 7.262430 9.017292 37 1 0 -1.179694 6.586975 10.490860 38 1 0 0.397454 5.479980 12.012705 39 1 0 3.150554 4.908532 8.751940 40 1 0 1.553061 6.010445 7.220099 41 1 0 1.996152 8.568487 2.387284 42 1 0 0.533569 10.950600 -0.868304 43 1 0 -1.405623 11.680480 0.570738 44 1 0 -0.909615 10.855328 5.177141 45 1 0 0.183259 9.948507 6.235616 46 1 0 -0.412618 6.443312 3.702538 47 1 0 -2.183879 6.499846 3.644636 48 1 0 -1.230617 7.386444 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815536 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666378 4.235255 4.794098 0.000000 5 N 5.391357 3.498388 5.533227 3.009071 0.000000 6 N 6.202785 4.768913 5.629411 3.100477 1.358807 7 N 7.519696 4.617853 5.536178 4.787000 2.198833 8 N 2.566754 5.244441 7.459634 2.825758 4.557573 9 N 9.350838 12.652568 13.334234 9.093838 10.524627 10 C 7.376272 5.235583 5.597360 4.206180 2.082784 11 C 6.327620 3.401555 5.469711 4.119115 1.349246 12 C 3.972447 2.950613 5.860722 2.424649 1.446074 13 C 4.000678 2.869078 4.884403 1.410413 2.498073 14 C 2.847935 3.042830 5.860043 2.443377 3.833904 15 C 3.767958 3.930899 5.578226 2.919806 5.039314 16 C 1.742348 4.197271 7.167935 2.969643 4.318146 17 C 1.712320 6.232482 9.540815 5.020702 5.971508 18 C 2.547344 6.287458 8.829342 4.133203 5.499619 19 C 8.184517 11.527955 12.415802 8.054180 9.507610 20 C 3.979975 7.575140 9.565449 4.821161 6.289247 21 C 4.688270 8.676335 10.944442 6.175467 7.350288 22 C 6.063283 9.903551 11.766160 7.061594 8.292737 23 C 6.765808 10.172444 11.360302 6.845328 8.323761 24 C 6.302722 9.256762 10.039138 5.653990 7.404871 25 C 4.991036 7.933285 9.072599 4.508546 6.337421 26 C 5.214655 2.374453 3.628419 2.353868 2.867126 27 C 6.393068 3.625923 2.350944 2.644572 3.600324 28 C 7.550785 4.079922 1.348103 4.030079 4.540105 29 C 7.775775 3.621877 2.354912 4.943634 4.898436 30 C 6.844845 2.350077 3.612330 4.793937 4.380824 31 C 5.527008 1.360522 4.067947 3.680286 3.370758 32 H 8.294585 6.285072 5.964893 4.880448 3.124412 33 H 6.250679 2.769377 5.725976 4.666317 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438069 35 H 2.830379 2.320707 6.167152 3.359607 4.029043 36 H 2.443912 7.119833 10.617065 6.082140 6.871626 37 H 4.402370 8.692987 11.469470 6.695591 7.612402 38 H 6.755116 10.770179 12.824908 8.097162 9.170429 39 H 7.132956 9.697374 9.884965 5.816873 7.708592 40 H 4.943096 7.308548 8.042420 3.609901 5.765295 41 H 6.556841 4.514993 2.590546 2.250218 3.848024 42 H 8.806702 4.510222 2.597531 5.987398 5.856030 43 H 7.272406 2.562735 4.511868 5.762570 5.055963 44 H 3.719680 2.354843 6.374023 3.362200 2.057067 45 H 3.611621 3.923941 6.697459 2.600532 2.065955 46 H 4.260599 4.763988 5.509528 2.582267 5.225420 47 H 3.560732 4.512296 6.533371 3.917404 5.946630 48 H 4.658813 3.647506 4.815333 3.288235 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866071 6.726691 0.000000 9 N 9.892147 12.128794 7.632262 0.000000 10 C 1.326771 1.359301 6.173311 10.967682 0.000000 11 C 2.214789 1.323288 5.804154 11.829630 2.083874 12 C 2.449415 3.602114 3.330340 10.001212 3.475952 13 C 3.203023 4.410136 2.984047 10.039977 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693452 6.874757 3.148312 10.340963 6.713423 16 C 4.975650 6.488957 1.307299 8.894012 6.197610 17 C 6.471224 8.142324 2.311242 7.761456 7.739025 18 C 5.757194 7.666069 1.378988 6.862262 7.073791 19 C 8.954170 11.198394 6.480441 1.169301 10.083110 20 C 6.252318 8.352130 2.458021 5.398700 7.561376 21 C 7.303224 9.368896 3.740277 4.834670 8.578287 22 C 8.055947 10.203526 4.881411 3.514238 9.288466 23 C 7.896223 10.132923 5.088922 2.592984 9.093651 24 C 6.934476 9.201392 4.239310 3.514770 8.139955 25 C 6.051383 8.272674 2.855866 4.836300 7.326886 26 C 3.629130 4.128009 4.443361 11.399966 4.237966 27 C 3.940163 4.397927 5.220552 11.628254 4.353274 28 C 4.903505 4.788097 6.568936 12.959463 4.995233 29 C 5.533422 4.949991 7.231950 14.017216 5.501454 30 C 5.311429 4.698668 6.697931 13.837745 5.402192 31 C 4.416639 4.278976 5.365578 12.592385 4.795295 32 H 2.100548 2.149055 6.898321 10.995560 1.081499 33 H 3.241508 2.154194 6.142948 12.581508 3.146108 34 H 3.464471 5.386477 1.996144 8.220323 4.704305 35 H 5.078965 5.891245 3.324518 10.951200 6.020041 36 H 7.360302 9.005279 3.354861 7.717347 8.609482 37 H 7.719361 9.653931 4.089530 5.638147 8.979639 38 H 8.948737 11.053117 5.843912 3.495601 10.155068 39 H 7.093238 9.367336 4.875041 3.496971 8.227194 40 H 5.462987 7.667063 2.496226 5.650746 6.726205 41 H 3.852904 4.740709 4.980475 10.856375 4.379798 42 H 6.441975 5.622247 8.306460 15.031960 6.259002 43 H 6.091685 5.213267 7.450952 14.727378 6.097506 44 H 3.298612 3.921289 3.823444 10.734045 4.121203 45 H 2.632518 4.225006 2.736143 9.026224 3.836201 46 H 5.626653 7.055374 2.955860 9.605117 6.694589 47 H 6.660388 7.841776 3.453150 10.520258 7.714925 48 H 5.889601 6.772058 4.155993 11.298818 6.748024 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859379 3.902152 2.550975 1.528008 0.000000 16 C 5.394837 2.910393 2.514707 1.500332 2.483947 17 C 7.097182 4.665203 4.789483 3.907881 4.700505 18 C 6.752717 4.300404 4.265614 3.664160 4.343743 19 C 10.826472 8.915060 8.948509 8.913050 9.234818 20 C 7.606431 5.292346 5.288230 4.924284 5.460378 21 C 8.636940 6.387195 6.563510 6.147280 6.741497 22 C 9.598540 7.465313 7.630936 7.343945 7.854140 23 C 9.655917 7.626079 7.650916 7.540935 7.912727 24 C 8.748225 6.738518 6.592399 6.587093 6.858813 25 C 7.686254 5.524760 5.327074 5.223710 5.555461 26 C 3.252572 2.522731 1.519439 2.531580 3.013199 27 C 3.901856 3.609175 2.533759 3.604254 3.642647 28 C 4.464430 4.744933 3.805773 4.752957 4.655995 29 C 4.516106 5.091702 4.348001 5.118653 5.136580 30 C 3.955613 4.385736 3.843151 4.429803 4.712377 31 C 3.280470 3.093660 2.554041 3.137765 3.689552 32 H 3.127972 4.465151 5.112064 6.634436 7.549206 33 H 1.081818 2.835319 3.696116 4.727702 5.892802 34 H 4.684861 2.641758 1.925450 2.490655 3.034813 35 H 4.659269 2.757718 2.164063 1.094464 2.151424 36 H 7.965596 5.605497 5.841494 4.944116 5.710946 37 H 8.836340 6.577463 6.872979 6.320291 7.014784 38 H 10.449367 8.351781 8.606132 8.278895 8.827538 39 H 9.031836 7.174497 6.919859 7.059922 7.207081 40 H 7.100986 4.990151 4.576324 4.590881 4.797932 41 H 4.392392 3.862854 2.732500 3.840445 3.757394 42 H 5.333017 6.139606 5.431476 6.168912 6.103259 43 H 4.450202 5.054825 4.690714 5.112631 5.449401 44 H 2.654832 1.091861 2.191284 2.684097 4.146065 45 H 3.293335 1.092533 2.170737 2.847180 4.224127 46 H 6.175626 4.193677 2.780532 2.165280 1.092561 47 H 6.760244 4.699647 3.506522 2.169802 1.092244 48 H 5.800587 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229399 0.000000 21 C 4.722913 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391584 3.769268 2.450743 2.425944 23 C 6.326447 5.207195 4.269282 1.423683 2.805717 24 C 5.537527 4.951826 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211819 5.753252 10.334798 6.777229 27 C 4.871326 7.233312 6.581509 10.626101 7.424089 28 C 6.121985 8.517955 7.931630 11.975371 8.805236 29 C 6.565181 8.951711 8.557411 12.993811 9.577493 30 C 5.853059 8.155457 7.944944 12.765804 9.093028 31 C 4.509651 6.790826 6.584658 11.501694 7.752115 32 H 7.064423 8.521717 7.756481 10.193297 8.079533 33 H 5.514228 7.236785 7.077886 11.541431 8.081074 34 H 2.488367 4.249094 3.241472 7.155452 3.851219 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601947 2.938323 37 H 4.833419 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897614 6.990266 42 H 7.629182 10.017765 9.635475 14.022763 10.651789 43 H 6.494491 8.698518 8.632656 13.637801 9.852162 44 H 3.084748 4.701786 4.655401 9.624156 5.808400 45 H 2.638943 3.937066 3.487875 7.937749 4.365935 46 H 2.766976 4.825594 4.180552 8.536395 5.059800 47 H 2.708565 4.544181 4.408537 9.406410 5.572399 48 H 3.437493 5.731139 5.398193 10.209321 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414927 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121501 9.072825 7.945262 6.722281 27 C 8.779719 9.701893 9.458163 8.216742 7.113584 28 C 10.160797 11.087895 10.827326 9.568476 8.485937 29 C 10.891721 11.916409 11.784731 10.585189 9.424410 30 C 10.338804 11.457866 11.486555 10.383868 9.140119 31 C 8.975862 10.114288 10.197470 9.143249 7.870942 32 H 9.061008 9.637423 9.322243 8.368453 7.706163 33 H 9.089331 10.146007 10.312737 9.439446 8.297423 34 H 5.212453 6.096702 5.912687 4.755956 3.562440 35 H 6.809654 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275313 5.303028 4.311716 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176604 8.799597 7.502382 6.498120 42 H 11.971387 12.987702 12.831034 11.612765 10.471567 43 H 11.046830 12.216713 12.331116 11.278598 10.004514 44 H 6.798344 7.973096 8.295021 7.509541 6.250705 45 H 5.389904 6.443344 6.649805 5.852750 4.671717 46 H 6.402903 7.386542 7.277227 6.131809 4.910134 47 H 6.747118 7.899006 8.071529 7.124621 5.824906 48 H 7.806618 8.904871 8.910320 7.801066 6.525427 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123564 5.023117 5.582644 6.192693 6.266736 33 H 3.349691 4.190877 4.594473 4.329893 3.505483 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991127 4.939833 5.003107 4.067246 36 H 7.256180 8.303951 9.581466 9.978694 9.132870 37 H 8.384240 9.227661 10.590390 11.205993 10.530954 38 H 10.109959 10.736319 12.122934 12.919470 12.413287 39 H 8.162558 8.251729 9.556356 10.668235 10.607062 40 H 5.880376 6.153298 7.509245 8.503342 8.314533 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886480 4.169330 5.142511 5.207096 4.245512 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366955 3.676538 4.786206 5.527841 5.329526 47 H 4.011891 4.693171 5.619037 5.980393 5.465028 48 H 2.673081 3.129210 3.896205 4.276424 3.952455 31 32 33 34 35 31 C 0.000000 32 H 5.757233 0.000000 33 H 2.927146 4.162106 0.000000 34 H 4.428814 5.343005 5.237534 0.000000 35 H 2.810150 7.019529 4.429968 3.502279 0.000000 36 H 7.772064 9.374206 8.074704 5.289966 5.190199 37 H 9.150690 9.537902 9.184115 5.763883 6.831057 38 H 11.055700 10.491207 10.973453 7.134439 8.951998 39 H 9.438479 8.343326 9.794107 5.010622 8.070084 40 H 7.100620 7.114127 7.731248 2.713412 5.607698 41 H 3.368978 4.895050 4.883783 3.168807 4.475503 42 H 3.388161 6.865706 5.095615 6.928739 6.007459 43 H 2.136758 6.983746 3.771912 6.552545 4.550465 44 H 2.965228 5.171315 2.556058 3.554726 2.462536 45 H 4.145811 4.707148 3.725304 2.417713 3.245379 46 H 4.338609 7.418164 6.386855 2.590282 3.061165 47 H 4.487549 8.573832 6.703904 3.866604 2.511860 48 H 3.169499 7.583625 5.752456 3.683027 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232733 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325905 4.959039 4.305659 0.000000 40 H 4.797345 4.300955 4.958416 2.472394 0.000000 41 H 8.237636 8.926385 10.234425 7.432144 5.485983 42 H 11.039992 12.288495 13.995235 11.657800 9.532406 43 H 9.621755 11.153639 13.138337 11.556388 9.225893 44 H 5.560165 6.821099 8.793618 8.039188 5.806147 45 H 4.832514 5.591480 7.306735 6.366952 4.284145 46 H 5.849698 6.833035 8.404945 6.367748 4.052716 47 H 5.452445 6.920026 8.816348 7.554668 5.195014 48 H 6.739086 8.085734 9.890801 8.069285 5.696023 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632108 6.216049 4.705938 0.000000 45 H 4.472214 7.182798 6.133117 1.771177 0.000000 46 H 3.471086 6.488721 6.182407 4.678391 4.365541 47 H 4.830411 6.896402 6.074002 4.789837 4.920344 48 H 3.436945 5.176190 4.688485 4.427335 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8169859374 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000000 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2389. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2107 328. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000699 0.000000507 0.000001910 2 9 -0.000000885 0.000000559 0.000001397 3 9 -0.000002977 0.000000008 -0.000001226 4 8 -0.000000601 -0.000000129 -0.000000518 5 7 0.000000330 -0.000000035 -0.000000312 6 7 0.000000395 -0.000000421 -0.000000933 7 7 -0.000000039 -0.000000261 -0.000000739 8 7 0.000000512 0.000000037 0.000000402 9 7 0.000003156 -0.000001245 -0.000002182 10 6 0.000000292 -0.000000425 -0.000001297 11 6 0.000000042 0.000000005 -0.000000131 12 6 0.000000119 -0.000000124 0.000000305 13 6 -0.000000545 0.000000304 0.000000252 14 6 -0.000000743 0.000000352 0.000000833 15 6 -0.000001449 0.000000540 0.000000842 16 6 0.000000017 0.000000324 0.000000947 17 6 0.000001422 0.000000229 0.000001376 18 6 0.000000997 0.000000050 0.000000634 19 6 0.000002435 -0.000000751 -0.000002104 20 6 0.000001434 -0.000000202 0.000000085 21 6 0.000002384 -0.000000322 0.000000144 22 6 0.000002697 -0.000000500 -0.000000517 23 6 0.000002404 -0.000000807 -0.000000991 24 6 0.000001626 -0.000000723 -0.000001283 25 6 0.000001139 -0.000000386 -0.000000826 26 6 -0.000001598 0.000000393 0.000000283 27 6 -0.000001871 0.000000044 -0.000000332 28 6 -0.000002630 0.000000252 -0.000000581 29 6 -0.000002941 0.000000548 0.000000132 30 6 -0.000002183 0.000000480 0.000000970 31 6 -0.000001549 0.000000516 0.000000675 32 1 0.000000356 -0.000000685 -0.000001888 33 1 -0.000000079 0.000000209 0.000000567 34 1 -0.000000201 -0.000000108 -0.000000458 35 1 -0.000000698 0.000000576 0.000001492 36 1 0.000001868 0.000000316 0.000001655 37 1 0.000002647 -0.000000153 0.000000733 38 1 0.000003302 -0.000000553 -0.000000323 39 1 0.000001245 -0.000000808 -0.000001997 40 1 0.000000594 -0.000000392 -0.000000950 41 1 -0.000001763 -0.000000108 -0.000000992 42 1 -0.000003255 0.000000470 0.000000073 43 1 -0.000002244 0.000000712 0.000001293 44 1 0.000000302 0.000000281 0.000000941 45 1 0.000000737 -0.000000018 0.000000207 46 1 -0.000001427 0.000000272 0.000000272 47 1 -0.000001459 0.000000634 0.000001326 48 1 -0.000002016 0.000000539 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000313 RMS 0.000000042 Search for a local minimum. Step number 43 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 43 DE= -2.86D-11 DEPred=-2.15D-12 R= 1.34D+01 Trust test= 1.34D+01 RLast= 1.40D-05 DXMaxT set to 7.07D-02 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00169 0.00234 0.00353 0.00484 0.00636 Eigenvalues --- 0.00795 0.00839 0.00952 0.01232 0.01622 Eigenvalues --- 0.01700 0.01822 0.01922 0.02027 0.02047 Eigenvalues --- 0.02099 0.02121 0.02128 0.02140 0.02174 Eigenvalues --- 0.02184 0.02206 0.02212 0.02216 0.02230 Eigenvalues --- 0.02241 0.02244 0.02265 0.02269 0.02409 Eigenvalues --- 0.02467 0.02526 0.03658 0.04336 0.04548 Eigenvalues --- 0.05030 0.05047 0.05344 0.05490 0.05575 Eigenvalues --- 0.05634 0.05860 0.06340 0.06869 0.06979 Eigenvalues --- 0.08089 0.08508 0.08607 0.09716 0.12338 Eigenvalues --- 0.14920 0.15596 0.15766 0.15912 0.15964 Eigenvalues --- 0.15986 0.15997 0.16005 0.16017 0.16024 Eigenvalues --- 0.16028 0.16056 0.16151 0.16653 0.17858 Eigenvalues --- 0.18614 0.19516 0.20436 0.22058 0.22219 Eigenvalues --- 0.22854 0.23113 0.23366 0.23619 0.23792 Eigenvalues --- 0.24413 0.24720 0.24797 0.24976 0.25047 Eigenvalues --- 0.25141 0.25406 0.25480 0.26185 0.26348 Eigenvalues --- 0.29068 0.29799 0.29933 0.30864 0.32350 Eigenvalues --- 0.33254 0.33644 0.34428 0.34503 0.34570 Eigenvalues --- 0.34655 0.34753 0.34988 0.35264 0.35394 Eigenvalues --- 0.35425 0.35446 0.35490 0.35517 0.35528 Eigenvalues --- 0.35841 0.35954 0.36346 0.36714 0.37739 Eigenvalues --- 0.39019 0.41208 0.41504 0.41760 0.42303 Eigenvalues --- 0.43152 0.44920 0.45184 0.45401 0.46035 Eigenvalues --- 0.46547 0.46700 0.46926 0.47140 0.47577 Eigenvalues --- 0.47977 0.48669 0.48864 0.51033 0.51223 Eigenvalues --- 0.51998 0.53197 0.54183 0.55393 0.58504 Eigenvalues --- 0.62713 0.66971 1.22743 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.06894646D-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= 1.68949272D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04837 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 -0.00000 0.00000 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D120 -0.00459 0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-7.635314D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890924 8.120048 6.735566 2 9 0 -1.792287 10.948069 2.995954 3 9 0 2.395540 9.331947 -0.055777 4 8 0 1.184362 8.321257 4.471355 5 7 0 1.088255 11.290218 4.951495 6 7 0 2.380359 11.058412 5.302336 7 7 0 2.202664 12.983971 4.100518 8 7 0 -0.465262 7.306576 6.529040 9 7 0 3.545364 3.962389 12.095252 10 6 0 2.996080 12.105585 4.768820 11 6 0 1.008412 12.429728 4.233437 12 6 0 0.044443 10.326071 5.219838 13 6 0 0.057024 9.133085 4.227819 14 6 0 -1.258194 8.307034 4.409633 15 6 0 -1.273051 7.083615 3.494301 16 6 0 -1.414259 7.885436 5.841030 17 6 0 -2.157943 7.390893 8.100524 18 6 0 -0.863406 7.021896 7.818245 19 6 0 2.793420 4.484327 11.367636 20 6 0 0.071502 6.373064 8.738634 21 6 0 -0.238774 6.213872 10.098966 22 6 0 0.646701 5.595323 10.963375 23 6 0 1.877530 5.119692 10.482013 24 6 0 2.200559 5.275778 9.125384 25 6 0 1.305184 5.895231 8.269614 26 6 0 0.174641 9.632801 2.797733 27 6 0 1.247085 9.243679 1.993661 28 6 0 1.349125 9.725641 0.697485 29 6 0 0.418744 10.595251 0.149053 30 6 0 -0.651656 10.995789 0.941801 31 6 0 -0.751199 10.512505 2.236060 32 1 0 4.063575 12.240965 4.877300 33 1 0 0.069790 12.810141 3.853167 34 1 0 1.018969 7.872686 5.320254 35 1 0 -2.098630 8.958664 4.150988 36 1 0 -2.715095 7.262428 9.017292 37 1 0 -1.179697 6.586968 10.490859 38 1 0 0.397452 5.479975 12.012703 39 1 0 3.150557 4.908539 8.751941 40 1 0 1.553064 6.010451 7.220100 41 1 0 1.996152 8.568486 2.387284 42 1 0 0.533568 10.950599 -0.868304 43 1 0 -1.405623 11.680479 0.570737 44 1 0 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6.232483 9.540815 5.020702 5.971509 18 C 2.547344 6.287459 8.829342 4.133203 5.499619 19 C 8.184517 11.527954 12.415800 8.054179 9.507608 20 C 3.979975 7.575141 9.565449 4.821160 6.289246 21 C 4.688270 8.676336 10.944442 6.175467 7.350290 22 C 6.063283 9.903552 11.766159 7.061594 8.292738 23 C 6.765808 10.172443 11.360301 6.845327 8.323759 24 C 6.302722 9.256760 10.039136 5.653989 7.404867 25 C 4.991036 7.933283 9.072597 4.508544 6.337417 26 C 5.214656 2.374453 3.628419 2.353868 2.867126 27 C 6.393068 3.625923 2.350944 2.644572 3.600323 28 C 7.550786 4.079922 1.348103 4.030079 4.540105 29 C 7.775776 3.621876 2.354912 4.943634 4.898436 30 C 6.844846 2.350077 3.612331 4.793937 4.380825 31 C 5.527009 1.360522 4.067947 3.680286 3.370758 32 H 8.294586 6.285074 5.964895 4.880448 3.124412 33 H 6.250682 2.769378 5.725975 4.666317 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438068 35 H 2.830379 2.320708 6.167153 3.359607 4.029044 36 H 2.443911 7.119834 10.617065 6.082140 6.871628 37 H 4.402370 8.692990 11.469471 6.695593 7.612406 38 H 6.755116 10.770180 12.824908 8.097163 9.170431 39 H 7.132956 9.697371 9.884962 5.816870 7.708586 40 H 4.943096 7.308546 8.042418 3.609898 5.765288 41 H 6.556841 4.514993 2.590546 2.250217 3.848023 42 H 8.806702 4.510222 2.597531 5.987398 5.856030 43 H 7.272407 2.562735 4.511868 5.762570 5.055964 44 H 3.719683 2.354843 6.374022 3.362200 2.057067 45 H 3.611622 3.923941 6.697459 2.600532 2.065956 46 H 4.260598 4.763987 5.509527 2.582267 5.225420 47 H 3.560731 4.512296 6.533371 3.917404 5.946630 48 H 4.658812 3.647505 4.815334 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866070 6.726690 0.000000 9 N 9.892143 12.128790 7.632262 0.000000 10 C 1.326771 1.359301 6.173309 10.967677 0.000000 11 C 2.214789 1.323288 5.804153 11.829627 2.083874 12 C 2.449415 3.602114 3.330339 10.001210 3.475953 13 C 3.203024 4.410136 2.984047 10.039976 4.215032 14 C 4.648233 5.826391 2.474175 10.050813 5.714617 15 C 5.693453 6.874757 3.148313 10.340964 6.713424 16 C 4.975650 6.488957 1.307299 8.894012 6.197611 17 C 6.471224 8.142325 2.311242 7.761456 7.739026 18 C 5.757193 7.666069 1.378988 6.862261 7.073791 19 C 8.954166 11.198390 6.480440 1.169301 10.083105 20 C 6.252316 8.352129 2.458021 5.398699 7.561374 21 C 7.303225 9.368897 3.740277 4.834670 8.578287 22 C 8.055946 10.203526 4.881411 3.514237 9.288466 23 C 7.896220 10.132920 5.088922 2.592983 9.093647 24 C 6.934471 9.201387 4.239309 3.514770 8.139948 25 C 6.051378 8.272669 2.855866 4.836299 7.326880 26 C 3.629131 4.128010 4.443360 11.399965 4.237967 27 C 3.940164 4.397927 5.220552 11.628252 4.353274 28 C 4.903506 4.788097 6.568935 12.959461 4.995234 29 C 5.533424 4.949993 7.231950 14.017214 5.501456 30 C 5.311431 4.698670 6.697931 13.837744 5.402194 31 C 4.416640 4.278977 5.365577 12.592384 4.795297 32 H 2.100548 2.149055 6.898319 10.995553 1.081499 33 H 3.241508 2.154194 6.142948 12.581506 3.146108 34 H 3.464470 5.386476 1.996143 8.220322 4.704304 35 H 5.078965 5.891245 3.324518 10.951199 6.020042 36 H 7.360302 9.005280 3.354861 7.717347 8.609483 37 H 7.719364 9.653935 4.089530 5.638146 8.979642 38 H 8.948738 11.053118 5.843912 3.495601 10.155068 39 H 7.093230 9.367328 4.875040 3.496970 8.227185 40 H 5.462979 7.667056 2.496226 5.650746 6.726196 41 H 3.852904 4.740709 4.980474 10.856373 4.379799 42 H 6.441976 5.622248 8.306460 15.031959 6.259004 43 H 6.091687 5.213269 7.450952 14.727377 6.097508 44 H 3.298612 3.921289 3.823444 10.734045 4.121203 45 H 2.632518 4.225006 2.736143 9.026223 3.836201 46 H 5.626653 7.055374 2.955862 9.605118 6.694589 47 H 6.660388 7.841777 3.453151 10.520259 7.714926 48 H 5.889602 6.772059 4.155994 11.298819 6.748025 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859379 3.902152 2.550975 1.528008 0.000000 16 C 5.394838 2.910394 2.514707 1.500332 2.483947 17 C 7.097184 4.665204 4.789484 3.907881 4.700505 18 C 6.752718 4.300405 4.265614 3.664160 4.343743 19 C 10.826470 8.915059 8.948508 8.913050 9.234819 20 C 7.606430 5.292346 5.288230 4.924285 5.460379 21 C 8.636942 6.387197 6.563510 6.147280 6.741497 22 C 9.598541 7.465314 7.630936 7.343945 7.854140 23 C 9.655915 7.626078 7.650915 7.540935 7.912728 24 C 8.748221 6.738515 6.592397 6.587093 6.858815 25 C 7.686250 5.524757 5.327073 5.223710 5.555462 26 C 3.252572 2.522730 1.519439 2.531580 3.013199 27 C 3.901855 3.609174 2.533759 3.604254 3.642647 28 C 4.464429 4.744933 3.805773 4.752958 4.655995 29 C 4.516106 5.091702 4.348000 5.118653 5.136579 30 C 3.955613 4.385736 3.843151 4.429803 4.712376 31 C 3.280470 3.093660 2.554041 3.137765 3.689551 32 H 3.127972 4.465151 5.112064 6.634437 7.549207 33 H 1.081818 2.835319 3.696116 4.727703 5.892801 34 H 4.684860 2.641758 1.925450 2.490655 3.034814 35 H 4.659270 2.757718 2.164063 1.094464 2.151424 36 H 7.965599 5.605499 5.841494 4.944116 5.710945 37 H 8.836345 6.577467 6.872980 6.320292 7.014784 38 H 10.449370 8.351783 8.606133 8.278895 8.827537 39 H 9.031829 7.174493 6.919856 7.059921 7.207083 40 H 7.100980 4.990146 4.576322 4.590881 4.797935 41 H 4.392391 3.862853 2.732500 3.840445 3.757395 42 H 5.333017 6.139606 5.431475 6.168912 6.103258 43 H 4.450203 5.054825 4.690714 5.112631 5.449400 44 H 2.654832 1.091861 2.191284 2.684098 4.146065 45 H 3.293335 1.092533 2.170737 2.847180 4.224127 46 H 6.175626 4.193677 2.780532 2.165280 1.092561 47 H 6.760244 4.699647 3.506522 2.169802 1.092244 48 H 5.800587 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229399 0.000000 21 C 4.722913 3.010375 2.498952 3.714168 1.404320 22 C 5.977507 4.391584 3.769268 2.450743 2.425944 23 C 6.326447 5.207195 4.269282 1.423683 2.805717 24 C 5.537527 4.951826 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211819 5.753252 10.334797 6.777229 27 C 4.871326 7.233312 6.581509 10.626099 7.424088 28 C 6.121985 8.517955 7.931630 11.975370 8.805236 29 C 6.565181 8.951711 8.557411 12.993810 9.577492 30 C 5.853059 8.155458 7.944944 12.765803 9.093027 31 C 4.509651 6.790827 6.584659 11.501692 7.752115 32 H 7.064423 8.521717 7.756480 10.193292 8.079531 33 H 5.514229 7.236787 7.077887 11.541429 8.081074 34 H 2.488367 4.249094 3.241472 7.155451 3.851219 35 H 2.115756 4.249737 4.327311 9.799584 5.695726 36 H 3.488403 1.080456 2.219081 6.601947 2.938323 37 H 4.833420 2.704988 2.726182 4.579901 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897612 6.990265 42 H 7.629182 10.017766 9.635475 14.022761 10.651789 43 H 6.494491 8.698519 8.632657 13.637800 9.852162 44 H 3.084749 4.701788 4.655402 9.624155 5.808401 45 H 2.638943 3.937067 3.487875 7.937748 4.365935 46 H 2.766976 4.825594 4.180553 8.536396 5.059801 47 H 2.708564 4.544180 4.408537 9.406411 5.572400 48 H 3.437493 5.731138 5.398193 10.209322 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072824 7.945260 6.722279 27 C 8.779719 9.701892 9.458162 8.216740 7.113582 28 C 10.160797 11.087895 10.827324 9.568474 8.485935 29 C 10.891721 11.916409 11.784730 10.585187 9.424409 30 C 10.338804 11.457866 11.486554 10.383867 9.140118 31 C 8.975863 10.114288 10.197469 9.143247 7.870940 32 H 9.061007 9.637421 9.322238 8.368446 7.706157 33 H 9.089334 10.146008 10.312736 9.439443 8.297420 34 H 5.212454 6.096702 5.912686 4.755954 3.562439 35 H 6.809654 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275313 5.303029 4.311716 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159501 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176603 8.799596 7.502380 6.498118 42 H 11.971387 12.987702 12.831033 11.612763 10.471565 43 H 11.046831 12.216713 12.331115 11.278596 10.004512 44 H 6.798347 7.973098 8.295021 7.509540 6.250703 45 H 5.389906 6.443345 6.649804 5.852748 4.671714 46 H 6.402904 7.386543 7.277228 6.131812 4.910136 47 H 6.747118 7.899006 8.071530 7.124623 5.824908 48 H 7.806619 8.904871 8.910321 7.801068 6.525429 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385127 32 H 5.123566 5.023118 5.582647 6.192696 6.266739 33 H 3.349690 4.190876 4.594472 4.329893 3.505483 34 H 3.189672 3.605257 4.991236 5.874858 5.631661 35 H 2.730114 3.991128 4.939833 5.003107 4.067246 36 H 7.256180 8.303951 9.581466 9.978694 9.132870 37 H 8.384242 9.227662 10.590391 11.205994 10.530956 38 H 10.109960 10.736319 12.122934 12.919470 12.413288 39 H 8.162556 8.251726 9.556353 10.668232 10.607060 40 H 5.880374 6.153295 7.509243 8.503339 8.314530 41 H 2.149218 1.082555 2.147806 3.406710 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886479 4.169329 5.142510 5.207095 4.245512 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366954 3.676537 4.786205 5.527839 5.329525 47 H 4.011891 4.693171 5.619037 5.980393 5.465027 48 H 2.673081 3.129211 3.896205 4.276423 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757236 0.000000 33 H 2.927147 4.162106 0.000000 34 H 4.428814 5.343004 5.237533 0.000000 35 H 2.810150 7.019530 4.429969 3.502279 0.000000 36 H 7.772065 9.374206 8.074707 5.289966 5.190198 37 H 9.150692 9.537905 9.184120 5.763884 6.831057 38 H 11.055701 10.491207 10.973456 7.134440 8.951998 39 H 9.438476 8.343315 9.794102 5.010619 8.070083 40 H 7.100617 7.114118 7.731243 2.713409 5.607698 41 H 3.368978 4.895051 4.883781 3.168807 4.475503 42 H 3.388161 6.865709 5.095614 6.928738 6.007460 43 H 2.136758 6.983749 3.771913 6.552545 4.550465 44 H 2.965228 5.171315 2.556058 3.554726 2.462536 45 H 4.145811 4.707148 3.725304 2.417713 3.245378 46 H 4.338607 7.418164 6.386855 2.590283 3.061165 47 H 4.487548 8.573832 6.703904 3.866604 2.511860 48 H 3.169498 7.583627 5.752455 3.683028 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232733 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325906 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472394 0.000000 41 H 8.237636 8.926385 10.234424 7.432141 5.485980 42 H 11.039992 12.288496 13.995235 11.657797 9.532403 43 H 9.621756 11.153641 13.138338 11.556385 9.225891 44 H 5.560167 6.821103 8.793621 8.039185 5.806143 45 H 4.832515 5.591483 7.306737 6.366948 4.284140 46 H 5.849698 6.833035 8.404945 6.367750 4.052719 47 H 5.452444 6.920025 8.816346 7.554671 5.195017 48 H 6.739086 8.085733 9.890802 8.069287 5.696026 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632108 6.216048 4.705938 0.000000 45 H 4.472214 7.182798 6.133117 1.771177 0.000000 46 H 3.471085 6.488720 6.182405 4.678391 4.365541 47 H 4.830411 6.896402 6.074001 4.789837 4.920344 48 H 3.436946 5.176189 4.688483 4.427335 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8170105847 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1094. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 2520 1962. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1094. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 3053 765. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 3 cycles NFock= 3 Conv=0.51D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000667 0.000000520 0.000001864 2 9 -0.000001008 0.000000615 0.000001468 3 9 -0.000003111 0.000000061 -0.000001154 4 8 -0.000000645 -0.000000116 -0.000000488 5 7 0.000000350 -0.000000128 -0.000000222 6 7 0.000000316 -0.000000348 -0.000000998 7 7 0.000000080 -0.000000218 -0.000000769 8 7 0.000000392 0.000000050 0.000000360 9 7 0.000003003 -0.000001130 -0.000002328 10 6 0.000000286 -0.000000462 -0.000001262 11 6 -0.000000024 -0.000000043 -0.000000048 12 6 0.000000155 0.000000002 0.000000306 13 6 -0.000000573 0.000000241 0.000000250 14 6 -0.000000716 0.000000342 0.000000905 15 6 -0.000001443 0.000000506 0.000000841 16 6 0.000000121 0.000000305 0.000001017 17 6 0.000001368 0.000000241 0.000001401 18 6 0.000001130 0.000000045 0.000000565 19 6 0.000003026 -0.000001185 -0.000001527 20 6 0.000001524 -0.000000213 -0.000000042 21 6 0.000002270 -0.000000251 0.000000083 22 6 0.000002509 -0.000000437 -0.000000359 23 6 0.000002231 -0.000000652 -0.000001262 24 6 0.000001585 -0.000000634 -0.000001602 25 6 0.000001108 -0.000000389 -0.000000815 26 6 -0.000001347 0.000000242 0.000000186 27 6 -0.000001907 0.000000115 -0.000000491 28 6 -0.000002629 0.000000216 -0.000000475 29 6 -0.000002726 0.000000415 0.000000108 30 6 -0.000002194 0.000000563 0.000000775 31 6 -0.000001532 0.000000459 0.000000811 32 1 0.000000369 -0.000000677 -0.000001906 33 1 -0.000000118 0.000000212 0.000000529 34 1 -0.000000202 -0.000000093 -0.000000473 35 1 -0.000000685 0.000000582 0.000001475 36 1 0.000001845 0.000000299 0.000001710 37 1 0.000002615 -0.000000142 0.000000749 38 1 0.000003308 -0.000000576 -0.000000244 39 1 0.000001291 -0.000000833 -0.000001967 40 1 0.000000576 -0.000000392 -0.000000905 41 1 -0.000001826 -0.000000055 -0.000001004 42 1 -0.000003280 0.000000484 0.000000085 43 1 -0.000002299 0.000000752 0.000001288 44 1 0.000000309 0.000000255 0.000000947 45 1 0.000000745 -0.000000012 0.000000201 46 1 -0.000001442 0.000000289 0.000000267 47 1 -0.000001461 0.000000630 0.000001321 48 1 -0.000002012 0.000000543 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000034 Search for a local minimum. Step number 44 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 44 Trust test= 0.00D+00 RLast= 7.70D-06 DXMaxT set to 7.07D-02 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00168 0.00235 0.00352 0.00478 0.00630 Eigenvalues --- 0.00794 0.00839 0.00952 0.01232 0.01621 Eigenvalues --- 0.01699 0.01822 0.01922 0.02027 0.02046 Eigenvalues --- 0.02100 0.02121 0.02128 0.02139 0.02174 Eigenvalues --- 0.02184 0.02206 0.02212 0.02216 0.02230 Eigenvalues --- 0.02239 0.02244 0.02265 0.02270 0.02411 Eigenvalues --- 0.02458 0.02517 0.03650 0.04328 0.04550 Eigenvalues --- 0.05026 0.05050 0.05335 0.05471 0.05575 Eigenvalues --- 0.05632 0.05856 0.06326 0.06881 0.06977 Eigenvalues --- 0.08097 0.08504 0.08606 0.09726 0.12338 Eigenvalues --- 0.14922 0.15593 0.15747 0.15903 0.15965 Eigenvalues --- 0.15986 0.15997 0.16006 0.16017 0.16025 Eigenvalues --- 0.16028 0.16057 0.16142 0.16660 0.17873 Eigenvalues --- 0.18630 0.19524 0.20452 0.22056 0.22224 Eigenvalues --- 0.22853 0.23109 0.23375 0.23624 0.23793 Eigenvalues --- 0.24414 0.24680 0.24805 0.24975 0.25057 Eigenvalues --- 0.25149 0.25406 0.25489 0.26193 0.26379 Eigenvalues --- 0.29045 0.29799 0.29939 0.30847 0.32395 Eigenvalues --- 0.33262 0.33660 0.34430 0.34504 0.34571 Eigenvalues --- 0.34653 0.34760 0.35001 0.35263 0.35395 Eigenvalues --- 0.35426 0.35446 0.35488 0.35521 0.35530 Eigenvalues --- 0.35845 0.35955 0.36355 0.36714 0.37677 Eigenvalues --- 0.38999 0.41195 0.41480 0.41714 0.42299 Eigenvalues --- 0.43122 0.44937 0.45197 0.45422 0.46087 Eigenvalues --- 0.46532 0.46703 0.46926 0.47144 0.47582 Eigenvalues --- 0.47980 0.48670 0.48847 0.51024 0.51243 Eigenvalues --- 0.52026 0.53195 0.54200 0.55407 0.58495 Eigenvalues --- 0.62702 0.67119 1.22731 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-7.33399211D-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= 1.68088308D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000201 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 -0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04837 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 -0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 -0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90466 A20 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-5.305064D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890924 8.120048 6.735565 2 9 0 -1.792285 10.948071 2.995956 3 9 0 2.395537 9.331945 -0.055779 4 8 0 1.184362 8.321255 4.471354 5 7 0 1.088256 11.290218 4.951495 6 7 0 2.380361 11.058411 5.302332 7 7 0 2.202662 12.983973 4.100519 8 7 0 -0.465262 7.306576 6.529040 9 7 0 3.545364 3.962390 12.095254 10 6 0 2.996081 12.105585 4.768818 11 6 0 1.008411 12.429730 4.233440 12 6 0 0.044445 10.326070 5.219839 13 6 0 0.057025 9.133084 4.227819 14 6 0 -1.258194 8.307034 4.409633 15 6 0 -1.273051 7.083616 3.494301 16 6 0 -1.414259 7.885436 5.841030 17 6 0 -2.157943 7.390893 8.100524 18 6 0 -0.863407 7.021896 7.818244 19 6 0 2.793420 4.484327 11.367637 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238775 6.213870 10.098966 22 6 0 0.646700 5.595322 10.963375 23 6 0 1.877529 5.119693 10.482013 24 6 0 2.200559 5.275780 9.125385 25 6 0 1.305185 5.895233 8.269614 26 6 0 0.174641 9.632801 2.797733 27 6 0 1.247084 9.243678 1.993660 28 6 0 1.349124 9.725640 0.697484 29 6 0 0.418743 10.595251 0.149052 30 6 0 -0.651656 10.995789 0.941802 31 6 0 -0.751198 10.512506 2.236061 32 1 0 4.063575 12.240966 4.877295 33 1 0 0.069788 12.810144 3.853173 34 1 0 1.018970 7.872685 5.320253 35 1 0 -2.098629 8.958665 4.150988 36 1 0 -2.715096 7.262428 9.017291 37 1 0 -1.179699 6.586965 10.490858 38 1 0 0.397450 5.479972 12.012703 39 1 0 3.150559 4.908543 8.751942 40 1 0 1.553065 6.010455 7.220101 41 1 0 1.996151 8.568485 2.387282 42 1 0 0.533567 10.950598 -0.868305 43 1 0 -1.405622 11.680480 0.570738 44 1 0 -0.909613 10.855327 5.177143 45 1 0 0.183262 9.948506 6.235616 46 1 0 -0.412620 6.443313 3.702536 47 1 0 -2.183881 6.499848 3.644636 48 1 0 -1.230621 7.386445 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815537 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666379 4.235255 4.794098 0.000000 5 N 5.391360 3.498387 5.533228 3.009071 0.000000 6 N 6.202788 4.768912 5.629411 3.100477 1.358807 7 N 7.519698 4.617852 5.536183 4.787002 2.198833 8 N 2.566754 5.244441 7.459634 2.825758 4.557573 9 N 9.350839 12.652567 13.334235 9.093837 10.524624 10 C 7.376275 5.235582 5.597362 4.206181 2.082784 11 C 6.327622 3.401555 5.469716 4.119117 1.349246 12 C 3.972449 2.950613 5.860722 2.424649 1.446074 13 C 4.000679 2.869078 4.884403 1.410413 2.498073 14 C 2.847935 3.042829 5.860042 2.443377 3.833905 15 C 3.767957 3.930899 5.578225 2.919806 5.039314 16 C 1.742348 4.197271 7.167935 2.969643 4.318146 17 C 1.712320 6.232482 9.540815 5.020702 5.971509 18 C 2.547344 6.287458 8.829342 4.133203 5.499619 19 C 8.184517 11.527954 12.415802 8.054179 9.507608 20 C 3.979975 7.575140 9.565449 4.821160 6.289246 21 C 4.688270 8.676335 10.944443 6.175468 7.350290 22 C 6.063283 9.903551 11.766160 7.061595 8.292738 23 C 6.765808 10.172442 11.360302 6.845328 8.323759 24 C 6.302722 9.256759 10.039137 5.653988 7.404866 25 C 4.991036 7.933282 9.072598 4.508543 6.337415 26 C 5.214656 2.374453 3.628419 2.353868 2.867126 27 C 6.393068 3.625923 2.350944 2.644572 3.600325 28 C 7.550785 4.079922 1.348103 4.030079 4.540107 29 C 7.775775 3.621876 2.354912 4.943634 4.898437 30 C 6.844845 2.350077 3.612331 4.793937 4.380824 31 C 5.527008 1.360522 4.067947 3.680286 3.370758 32 H 8.294588 6.285071 5.964895 4.880449 3.124412 33 H 6.250680 2.769378 5.725983 4.666320 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438068 35 H 2.830379 2.320707 6.167152 3.359607 4.029043 36 H 2.443911 7.119833 10.617065 6.082140 6.871628 37 H 4.402370 8.692989 11.469472 6.695594 7.612408 38 H 6.755116 10.770180 12.824909 8.097164 9.170432 39 H 7.132956 9.697370 9.884963 5.816870 7.708584 40 H 4.943096 7.308545 8.042418 3.609896 5.765286 41 H 6.556841 4.514993 2.590546 2.250218 3.848025 42 H 8.806702 4.510222 2.597531 5.987398 5.856031 43 H 7.272406 2.562735 4.511868 5.762570 5.055963 44 H 3.719681 2.354843 6.374024 3.362200 2.057067 45 H 3.611624 3.923941 6.697459 2.600532 2.065956 46 H 4.260598 4.763987 5.509526 2.582267 5.225420 47 H 3.560730 4.512297 6.533370 3.917404 5.946630 48 H 4.658811 3.647506 4.815332 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866071 6.726691 0.000000 9 N 9.892145 12.128791 7.632263 0.000000 10 C 1.326771 1.359301 6.173311 10.967680 0.000000 11 C 2.214789 1.323288 5.804153 11.829627 2.083874 12 C 2.449415 3.602114 3.330339 10.001209 3.475953 13 C 3.203023 4.410137 2.984047 10.039976 4.215032 14 C 4.648232 5.826391 2.474175 10.050814 5.714617 15 C 5.693452 6.874758 3.148313 10.340965 6.713424 16 C 4.975651 6.488957 1.307299 8.894013 6.197611 17 C 6.471226 8.142325 2.311242 7.761456 7.739028 18 C 5.757195 7.666069 1.378988 6.862262 7.073792 19 C 8.954168 11.198391 6.480441 1.169301 10.083108 20 C 6.252318 8.352130 2.458021 5.398700 7.561376 21 C 7.303228 9.368899 3.740277 4.834670 8.578291 22 C 8.055950 10.203527 4.881411 3.514238 9.288469 23 C 7.896222 10.132921 5.088922 2.592984 9.093649 24 C 6.934471 9.201387 4.239309 3.514770 8.139949 25 C 6.051378 8.272669 2.855866 4.836300 7.326881 26 C 3.629129 4.128011 4.443360 11.399966 4.237966 27 C 3.940163 4.397930 5.220552 11.628253 4.353275 28 C 4.903504 4.788101 6.568935 12.959462 4.995234 29 C 5.533422 4.949995 7.231950 14.017215 5.501455 30 C 5.311429 4.698670 6.697930 13.837744 5.402192 31 C 4.416638 4.278977 5.365577 12.592384 4.795295 32 H 2.100548 2.149055 6.898321 10.995557 1.081499 33 H 3.241508 2.154194 6.142947 12.581504 3.146108 34 H 3.464471 5.386478 1.996144 8.220322 4.704306 35 H 5.078965 5.891245 3.324518 10.951200 6.020041 36 H 7.360305 9.005280 3.354861 7.717348 8.609485 37 H 7.719369 9.653937 4.089531 5.638147 8.979646 38 H 8.948743 11.053120 5.843912 3.495602 10.155073 39 H 7.093229 9.367327 4.875040 3.496971 8.227184 40 H 5.462977 7.667054 2.496226 5.650746 6.726195 41 H 3.852904 4.740713 4.980475 10.856375 4.379800 42 H 6.441974 5.622251 8.306460 15.031960 6.259003 43 H 6.091684 5.213268 7.450951 14.727377 6.097505 44 H 3.298612 3.921289 3.823442 10.734042 4.121203 45 H 2.632518 4.225006 2.736142 9.026221 3.836201 46 H 5.626653 7.055375 2.955862 9.605120 6.694589 47 H 6.660387 7.841777 3.453151 10.520260 7.714926 48 H 5.889601 6.772060 4.155995 11.298821 6.748025 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431186 1.551605 0.000000 14 C 4.707989 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394838 2.910393 2.514707 1.500332 2.483947 17 C 7.097183 4.665204 4.789484 3.907881 4.700505 18 C 6.752717 4.300404 4.265614 3.664160 4.343743 19 C 10.826469 8.915057 8.948509 8.913051 9.234820 20 C 7.606429 5.292345 5.288230 4.924285 5.460379 21 C 8.636942 6.387197 6.563511 6.147280 6.741497 22 C 9.598541 7.465313 7.630937 7.343945 7.854141 23 C 9.655914 7.626077 7.650915 7.540935 7.912729 24 C 8.748219 6.738513 6.592397 6.587093 6.858815 25 C 7.686249 5.524755 5.327072 5.223710 5.555463 26 C 3.252574 2.522731 1.519439 2.531580 3.013199 27 C 3.901859 3.609175 2.533759 3.604253 3.642646 28 C 4.464434 4.744934 3.805773 4.752957 4.655994 29 C 4.516110 5.091703 4.348001 5.118652 5.136579 30 C 3.955615 4.385736 3.843151 4.429802 4.712376 31 C 3.280471 3.093661 2.554041 3.137765 3.689551 32 H 3.127972 4.465151 5.112064 6.634437 7.549206 33 H 1.081818 2.835320 3.696118 4.727703 5.892803 34 H 4.684862 2.641758 1.925450 2.490655 3.034814 35 H 4.659269 2.757718 2.164063 1.094464 2.151424 36 H 7.965597 5.605499 5.841494 4.944116 5.710945 37 H 8.836345 6.577468 6.872981 6.320292 7.014784 38 H 10.449370 8.351783 8.606134 8.278895 8.827538 39 H 9.031827 7.174490 6.919855 7.059921 7.207084 40 H 7.100978 4.990143 4.576320 4.590881 4.797937 41 H 4.392396 3.862854 2.732500 3.840445 3.757394 42 H 5.333021 6.139607 5.431475 6.168911 6.103257 43 H 4.450204 5.054825 4.690714 5.112630 5.449400 44 H 2.654832 1.091861 2.191284 2.684097 4.146065 45 H 3.293334 1.092533 2.170737 2.847180 4.224127 46 H 6.175627 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722913 3.010375 2.498952 3.714169 1.404320 22 C 5.977507 4.391584 3.769268 2.450743 2.425944 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951826 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715272 1.403666 26 C 3.852213 6.211819 5.753252 10.334797 6.777229 27 C 4.871326 7.233312 6.581509 10.626100 7.424088 28 C 6.121985 8.517955 7.931630 11.975371 8.805236 29 C 6.565181 8.951711 8.557411 12.993811 9.577492 30 C 5.853059 8.155457 7.944944 12.765803 9.093027 31 C 4.509650 6.790827 6.584658 11.501693 7.752114 32 H 7.064424 8.521720 7.756483 10.193296 8.079534 33 H 5.514228 7.236785 7.077885 11.541428 8.081072 34 H 2.488367 4.249095 3.241472 7.155452 3.851219 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897614 6.990266 42 H 7.629182 10.017765 9.635475 14.022763 10.651789 43 H 6.494490 8.698518 8.632656 13.637800 9.852161 44 H 3.084747 4.701786 4.655400 9.624152 5.808398 45 H 2.638944 3.937068 3.487875 7.937746 4.365933 46 H 2.766976 4.825594 4.180553 8.536398 5.059802 47 H 2.708564 4.544180 4.408536 9.406412 5.572400 48 H 3.437493 5.731138 5.398193 10.209324 6.506417 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072824 7.945260 6.722279 27 C 8.779720 9.701893 9.458163 8.216740 7.113582 28 C 10.160797 11.087896 10.827325 9.568475 8.485936 29 C 10.891722 11.916410 11.784731 10.585187 9.424409 30 C 10.338804 11.457867 11.486554 10.383866 9.140117 31 C 8.975863 10.114288 10.197469 9.143247 7.870939 32 H 9.061013 9.637427 9.322242 8.368447 7.706158 33 H 9.089332 10.146007 10.312734 9.439441 8.297418 34 H 5.212454 6.096703 5.912686 4.755954 3.562438 35 H 6.809654 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799597 7.502381 6.498118 42 H 11.971388 12.987703 12.831033 11.612763 10.471565 43 H 11.046831 12.216713 12.331115 11.278595 10.004512 44 H 6.798344 7.973095 8.295018 7.509536 6.250700 45 H 5.389906 6.443345 6.649802 5.852745 4.671711 46 H 6.402904 7.386544 7.277230 6.131813 4.910138 47 H 6.747117 7.899006 8.071531 7.124624 5.824909 48 H 7.806619 8.904871 8.910322 7.801069 6.525430 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123564 5.023117 5.582645 6.192694 6.266736 33 H 3.349695 4.190882 4.594479 4.329900 3.505488 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991127 4.939832 5.003106 4.067245 36 H 7.256180 8.303951 9.581466 9.978693 9.132869 37 H 8.384243 9.227663 10.590392 11.205995 10.530956 38 H 10.109961 10.736320 12.122935 12.919471 12.413288 39 H 8.162555 8.251726 9.556353 10.668232 10.607059 40 H 5.880373 6.153295 7.509243 8.503339 8.314530 41 H 2.149218 1.082555 2.147806 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886480 4.169330 5.142512 5.207097 4.245514 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366954 3.676536 4.786204 5.527838 5.329525 47 H 4.011891 4.693170 5.619036 5.980392 5.465027 48 H 2.673081 3.129210 3.896204 4.276422 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757233 0.000000 33 H 2.927150 4.162106 0.000000 34 H 4.428814 5.343006 5.237535 0.000000 35 H 2.810150 7.019529 4.429968 3.502279 0.000000 36 H 7.772065 9.374209 8.074704 5.289967 5.190198 37 H 9.150692 9.537911 9.184118 5.763885 6.831057 38 H 11.055701 10.491213 10.973454 7.134441 8.951999 39 H 9.438475 8.343316 9.794099 5.010618 8.070083 40 H 7.100616 7.114118 7.731241 2.713408 5.607698 41 H 3.368978 4.895051 4.883788 3.168807 4.475503 42 H 3.388161 6.865706 5.095622 6.928739 6.007459 43 H 2.136758 6.983745 3.771917 6.552545 4.550464 44 H 2.965229 5.171315 2.556057 3.554725 2.462536 45 H 4.145811 4.707148 3.725303 2.417711 3.245379 46 H 4.338607 7.418164 6.386857 2.590283 3.061165 47 H 4.487549 8.573832 6.703905 3.866605 2.511860 48 H 3.169498 7.583626 5.752459 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325906 4.959039 4.305659 0.000000 40 H 4.797346 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926387 10.234426 7.432142 5.485980 42 H 11.039992 12.288497 13.995236 11.657797 9.532403 43 H 9.621755 11.153641 13.138338 11.556384 9.225890 44 H 5.560165 6.821102 8.793619 8.039181 5.806139 45 H 4.832516 5.591485 7.306737 6.366944 4.284136 46 H 5.849698 6.833035 8.404946 6.367752 4.052721 47 H 5.452443 6.920023 8.816346 7.554673 5.195019 48 H 6.739086 8.085733 9.890802 8.069289 5.696027 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632109 6.216050 4.705939 0.000000 45 H 4.472214 7.182799 6.133117 1.771176 0.000000 46 H 3.471084 6.488719 6.182405 4.678390 4.365541 47 H 4.830410 6.896400 6.074001 4.789837 4.920344 48 H 3.436945 5.176188 4.688483 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417646 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8169295415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1640. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 936 666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3450. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2374 1654. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 3 cycles NFock= 3 Conv=0.64D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000693 0.000000523 0.000001850 2 9 -0.000001029 0.000000637 0.000001483 3 9 -0.000003125 0.000000069 -0.000001145 4 8 -0.000000631 -0.000000085 -0.000000525 5 7 0.000000358 -0.000000084 -0.000000237 6 7 0.000000341 -0.000000358 -0.000001007 7 7 0.000000077 -0.000000183 -0.000000758 8 7 0.000000386 0.000000094 0.000000338 9 7 0.000003068 -0.000001189 -0.000002277 10 6 0.000000271 -0.000000524 -0.000001253 11 6 -0.000000044 -0.000000083 -0.000000089 12 6 0.000000182 0.000000008 0.000000332 13 6 -0.000000585 0.000000213 0.000000249 14 6 -0.000000733 0.000000344 0.000000937 15 6 -0.000001436 0.000000499 0.000000835 16 6 0.000000107 0.000000296 0.000000998 17 6 0.000001307 0.000000267 0.000001412 18 6 0.000001131 0.000000033 0.000000545 19 6 0.000002576 -0.000000847 -0.000001928 20 6 0.000001572 -0.000000234 -0.000000060 21 6 0.000002298 -0.000000289 0.000000208 22 6 0.000002827 -0.000000581 -0.000000425 23 6 0.000002359 -0.000000740 -0.000001207 24 6 0.000001515 -0.000000676 -0.000001273 25 6 0.000001224 -0.000000455 -0.000000751 26 6 -0.000001277 0.000000198 0.000000196 27 6 -0.000001918 0.000000151 -0.000000513 28 6 -0.000002625 0.000000193 -0.000000441 29 6 -0.000002682 0.000000385 0.000000104 30 6 -0.000002211 0.000000598 0.000000733 31 6 -0.000001535 0.000000455 0.000000842 32 1 0.000000369 -0.000000665 -0.000001896 33 1 -0.000000123 0.000000213 0.000000524 34 1 -0.000000207 -0.000000101 -0.000000476 35 1 -0.000000686 0.000000574 0.000001480 36 1 0.000001850 0.000000291 0.000001719 37 1 0.000002592 -0.000000126 0.000000744 38 1 0.000003289 -0.000000550 -0.000000315 39 1 0.000001221 -0.000000801 -0.000001967 40 1 0.000000559 -0.000000381 -0.000000932 41 1 -0.000001829 -0.000000059 -0.000000989 42 1 -0.000003295 0.000000493 0.000000088 43 1 -0.000002305 0.000000753 0.000001297 44 1 0.000000292 0.000000274 0.000000929 45 1 0.000000729 -0.000000024 0.000000196 46 1 -0.000001444 0.000000288 0.000000266 47 1 -0.000001461 0.000000636 0.000001321 48 1 -0.000002012 0.000000547 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003295 RMS 0.000001174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000211 RMS 0.000000025 Search for a local minimum. Step number 45 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 45 Trust test= 0.00D+00 RLast= 8.31D-06 DXMaxT set to 7.07D-02 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00232 0.00352 0.00473 0.00624 Eigenvalues --- 0.00793 0.00838 0.00952 0.01232 0.01621 Eigenvalues --- 0.01698 0.01822 0.01923 0.02027 0.02046 Eigenvalues --- 0.02100 0.02121 0.02128 0.02138 0.02174 Eigenvalues --- 0.02184 0.02206 0.02211 0.02216 0.02229 Eigenvalues --- 0.02238 0.02243 0.02265 0.02272 0.02411 Eigenvalues --- 0.02450 0.02518 0.03643 0.04325 0.04552 Eigenvalues --- 0.05022 0.05055 0.05323 0.05455 0.05575 Eigenvalues --- 0.05631 0.05857 0.06318 0.06892 0.06976 Eigenvalues --- 0.08103 0.08492 0.08605 0.09731 0.12341 Eigenvalues --- 0.14927 0.15588 0.15728 0.15897 0.15961 Eigenvalues --- 0.15987 0.15997 0.16005 0.16013 0.16025 Eigenvalues --- 0.16029 0.16058 0.16140 0.16665 0.17888 Eigenvalues --- 0.18639 0.19516 0.20459 0.22055 0.22227 Eigenvalues --- 0.22853 0.23106 0.23381 0.23631 0.23795 Eigenvalues --- 0.24410 0.24624 0.24826 0.24973 0.25067 Eigenvalues --- 0.25159 0.25401 0.25498 0.26201 0.26412 Eigenvalues --- 0.29035 0.29804 0.29946 0.30850 0.32430 Eigenvalues --- 0.33261 0.33680 0.34430 0.34504 0.34571 Eigenvalues --- 0.34653 0.34762 0.35011 0.35263 0.35395 Eigenvalues --- 0.35423 0.35446 0.35485 0.35521 0.35530 Eigenvalues --- 0.35842 0.35956 0.36367 0.36712 0.37622 Eigenvalues --- 0.39007 0.41121 0.41481 0.41789 0.42299 Eigenvalues --- 0.43127 0.44948 0.45191 0.45440 0.46044 Eigenvalues --- 0.46512 0.46701 0.46923 0.47146 0.47589 Eigenvalues --- 0.47982 0.48673 0.48854 0.51038 0.51256 Eigenvalues --- 0.52066 0.53196 0.54216 0.55413 0.58478 Eigenvalues --- 0.62691 0.67214 1.22759 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-3.95882132D-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= 1.68647547D-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 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.91627 A22 1.92638 -0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 -0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 -0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 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-3.13980 -0.00000 0.00000 -0.00000 -0.00000 -3.13980 D30 1.22664 -0.00000 0.00000 -0.00000 -0.00000 1.22663 D31 -2.94483 -0.00000 0.00000 -0.00000 -0.00000 -2.94484 D32 -0.82571 0.00000 0.00000 -0.00000 -0.00000 -0.82572 D33 -2.95253 -0.00000 0.00000 -0.00000 -0.00000 -2.95254 D34 -0.84082 -0.00000 0.00000 -0.00000 -0.00000 -0.84082 D35 1.27830 -0.00000 0.00000 -0.00000 -0.00000 1.27830 D36 -0.87182 -0.00000 0.00000 -0.00000 -0.00000 -0.87183 D37 1.23989 -0.00000 0.00000 -0.00000 -0.00000 1.23989 D38 -2.92417 0.00000 0.00000 -0.00000 -0.00000 -2.92418 D39 -0.99558 -0.00000 0.00000 -0.00000 -0.00000 -0.99558 D40 1.14385 -0.00000 0.00000 -0.00000 -0.00000 1.14385 D41 -3.08138 0.00000 0.00000 -0.00000 -0.00000 -3.08139 D42 -3.10110 -0.00000 0.00000 -0.00000 -0.00000 -3.10110 D43 -0.96167 -0.00000 0.00000 -0.00000 -0.00000 -0.96167 D44 1.09628 -0.00000 0.00000 -0.00000 -0.00000 1.09628 D45 1.06216 -0.00000 0.00000 -0.00000 -0.00000 1.06216 D46 -3.08160 -0.00000 0.00000 -0.00000 -0.00000 -3.08160 D47 -1.02364 -0.00000 0.00000 -0.00000 -0.00000 -1.02364 D48 0.02179 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D49 -3.09559 -0.00000 0.00000 -0.00000 -0.00000 -3.09559 D50 2.10546 -0.00000 0.00000 -0.00000 -0.00000 2.10546 D51 -1.01192 -0.00000 0.00000 -0.00000 -0.00000 -1.01192 D52 -2.07331 0.00000 0.00000 -0.00000 -0.00000 -2.07331 D53 1.09249 0.00000 0.00000 -0.00000 -0.00000 1.09249 D54 1.02183 -0.00000 0.00000 -0.00000 -0.00000 1.02183 D55 3.11825 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D56 -1.07084 -0.00000 0.00000 -0.00000 -0.00000 -1.07084 D57 -1.11843 0.00000 0.00000 -0.00000 -0.00000 -1.11843 D58 0.97799 0.00000 0.00000 -0.00000 -0.00000 0.97799 D59 3.07208 0.00000 0.00000 -0.00000 -0.00000 3.07208 D60 3.09262 -0.00000 0.00000 -0.00000 -0.00000 3.09262 D61 -1.09415 -0.00000 0.00000 -0.00000 -0.00000 -1.09415 D62 0.99994 -0.00000 0.00000 -0.00000 -0.00000 0.99994 D63 2.28001 0.00000 0.00000 0.00000 0.00000 2.28001 D64 -0.86684 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00274 D84 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12768 D88 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D89 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D90 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D91 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D92 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D93 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D96 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D97 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13549 -0.00000 0.00000 0.00000 0.00000 -3.13549 D99 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D100 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12453 -0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 0.00000 0.00000 -3.13738 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=-3.833963D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890926 8.120045 6.735565 2 9 0 -1.792287 10.948071 2.995954 3 9 0 2.395538 9.331945 -0.055777 4 8 0 1.184360 8.321257 4.471355 5 7 0 1.088257 11.290217 4.951495 6 7 0 2.380360 11.058410 5.302337 7 7 0 2.202668 12.983969 4.100519 8 7 0 -0.465263 7.306577 6.529041 9 7 0 3.545366 3.962393 12.095252 10 6 0 2.996083 12.105582 4.768822 11 6 0 1.008415 12.429727 4.233437 12 6 0 0.044443 10.326072 5.219838 13 6 0 0.057023 9.133085 4.227819 14 6 0 -1.258195 8.307035 4.409634 15 6 0 -1.273053 7.083617 3.494301 16 6 0 -1.414260 7.885436 5.841030 17 6 0 -2.157944 7.390890 8.100524 18 6 0 -0.863407 7.021896 7.818244 19 6 0 2.793422 4.484329 11.367636 20 6 0 0.071502 6.373064 8.738634 21 6 0 -0.238776 6.213868 10.098965 22 6 0 0.646700 5.595320 10.963374 23 6 0 1.877531 5.119694 10.482013 24 6 0 2.200561 5.275784 9.125385 25 6 0 1.305186 5.895236 8.269614 26 6 0 0.174640 9.632801 2.797733 27 6 0 1.247084 9.243678 1.993661 28 6 0 1.349124 9.725640 0.697485 29 6 0 0.418743 10.595250 0.149052 30 6 0 -0.651657 10.995789 0.941800 31 6 0 -0.751199 10.512506 2.236060 32 1 0 4.063577 12.240961 4.877303 33 1 0 0.069794 12.810142 3.853166 34 1 0 1.018969 7.872687 5.320254 35 1 0 -2.098631 8.958665 4.150989 36 1 0 -2.715097 7.262424 9.017291 37 1 0 -1.179701 6.586961 10.490858 38 1 0 0.397450 5.479969 12.012702 39 1 0 3.150562 4.908549 8.751942 40 1 0 1.553067 6.010459 7.220101 41 1 0 1.996150 8.568486 2.387284 42 1 0 0.533568 10.950597 -0.868305 43 1 0 -1.405623 11.680479 0.570736 44 1 0 -0.909613 10.855330 5.177140 45 1 0 0.183258 9.948508 6.235616 46 1 0 -0.412622 6.443314 3.702535 47 1 0 -2.183883 6.499849 3.644637 48 1 0 -1.230623 7.386447 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815540 0.000000 3 F 8.691245 5.427965 0.000000 4 O 4.666379 4.235255 4.794097 0.000000 5 N 5.391362 3.498390 5.533226 3.009069 0.000000 6 N 6.202788 4.768916 5.629414 3.100477 1.358807 7 N 7.519702 4.617858 5.536178 4.786998 2.198833 8 N 2.566754 5.244442 7.459633 2.825757 4.557571 9 N 9.350838 12.652567 13.334231 9.093836 10.524622 10 C 7.376276 5.235587 5.597363 4.206179 2.082784 11 C 6.327627 3.401559 5.469709 4.119113 1.349246 12 C 3.972452 2.950613 5.860721 2.424649 1.446074 13 C 4.000680 2.869078 4.884403 1.410413 2.498073 14 C 2.847934 3.042830 5.860043 2.443377 3.833905 15 C 3.767956 3.930898 5.578225 2.919806 5.039314 16 C 1.742348 4.197272 7.167935 2.969643 4.318147 17 C 1.712320 6.232485 9.540814 5.020702 5.971512 18 C 2.547344 6.287460 8.829341 4.133203 5.499619 19 C 8.184517 11.527954 12.415799 8.054178 9.507605 20 C 3.979975 7.575141 9.565448 4.821160 6.289245 21 C 4.688270 8.676338 10.944442 6.175468 7.350291 22 C 6.063283 9.903554 11.766159 7.061595 8.292739 23 C 6.765808 10.172444 11.360300 6.845327 8.323757 24 C 6.302722 9.256760 10.039134 5.653987 7.404863 25 C 4.991036 7.933283 9.072595 4.508542 6.337413 26 C 5.214657 2.374453 3.628419 2.353868 2.867126 27 C 6.393068 3.625923 2.350944 2.644572 3.600323 28 C 7.550786 4.079922 1.348103 4.030078 4.540105 29 C 7.775777 3.621876 2.354912 4.943634 4.898437 30 C 6.844847 2.350077 3.612331 4.793937 4.380826 31 C 5.527010 1.360522 4.067947 3.680286 3.370760 32 H 8.294589 6.285076 5.964898 4.880448 3.124412 33 H 6.250687 2.769380 5.725974 4.666316 2.133955 34 H 4.165521 4.771113 5.738126 0.974269 3.438066 35 H 2.830379 2.320708 6.167153 3.359607 4.029044 36 H 2.443911 7.119836 10.617065 6.082141 6.871631 37 H 4.402370 8.692993 11.469471 6.695594 7.612410 38 H 6.755116 10.770182 12.824908 8.097164 9.170433 39 H 7.132956 9.697370 9.884959 5.816868 7.708579 40 H 4.943097 7.308544 8.042415 3.609895 5.765281 41 H 6.556841 4.514993 2.590546 2.250217 3.848022 42 H 8.806703 4.510222 2.597531 5.987398 5.856031 43 H 7.272409 2.562735 4.511868 5.762570 5.055965 44 H 3.719687 2.354843 6.374021 3.362200 2.057067 45 H 3.611624 3.923941 6.697459 2.600533 2.065955 46 H 4.260597 4.763986 5.509525 2.582267 5.225419 47 H 3.560728 4.512296 6.533371 3.917404 5.946630 48 H 4.658810 3.647504 4.815334 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866068 6.726689 0.000000 9 N 9.892138 12.128785 7.632262 0.000000 10 C 1.326771 1.359301 6.173307 10.967671 0.000000 11 C 2.214789 1.323288 5.804152 11.829624 2.083874 12 C 2.449415 3.602114 3.330339 10.001210 3.475953 13 C 3.203024 4.410136 2.984047 10.039975 4.215032 14 C 4.648233 5.826391 2.474175 10.050813 5.714618 15 C 5.693453 6.874758 3.148314 10.340965 6.713424 16 C 4.975649 6.488958 1.307299 8.894012 6.197610 17 C 6.471225 8.142328 2.311242 7.761456 7.739027 18 C 5.757192 7.666069 1.378988 6.862262 7.073790 19 C 8.954161 11.198386 6.480441 1.169301 10.083100 20 C 6.252314 8.352128 2.458021 5.398700 7.561371 21 C 7.303225 9.368899 3.740277 4.834670 8.578288 22 C 8.055946 10.203526 4.881411 3.514238 9.288465 23 C 7.896216 10.132916 5.088922 2.592983 9.093642 24 C 6.934464 9.201380 4.239309 3.514770 8.139941 25 C 6.051371 8.272663 2.855866 4.836299 7.326873 26 C 3.629133 4.128011 4.443360 11.399965 4.237968 27 C 3.940165 4.397927 5.220551 11.628251 4.353275 28 C 4.903508 4.788098 6.568935 12.959460 4.995236 29 C 5.533426 4.949995 7.231949 14.017213 5.501460 30 C 5.311434 4.698673 6.697931 13.837743 5.402198 31 C 4.416642 4.278980 5.365577 12.592384 4.795299 32 H 2.100548 2.149055 6.898317 10.995546 1.081499 33 H 3.241508 2.154194 6.142948 12.581504 3.146108 34 H 3.464468 5.386474 1.996143 8.220321 4.704302 35 H 5.078966 5.891247 3.324518 10.951199 6.020042 36 H 7.360304 9.005284 3.354861 7.717348 8.609485 37 H 7.719367 9.653940 4.089531 5.638147 8.979645 38 H 8.948739 11.053120 5.843912 3.495602 10.155069 39 H 7.093220 9.367318 4.875040 3.496970 8.227174 40 H 5.462970 7.667047 2.496226 5.650746 6.726186 41 H 3.852905 4.740708 4.980473 10.856372 4.379799 42 H 6.441979 5.622251 8.306459 15.031958 6.259008 43 H 6.091690 5.213273 7.450952 14.727376 6.097512 44 H 3.298612 3.921289 3.823445 10.734045 4.121203 45 H 2.632517 4.225006 2.736142 9.026222 3.836200 46 H 5.626653 7.055373 2.955863 9.605121 6.694588 47 H 6.660388 7.841777 3.453151 10.520260 7.714926 48 H 5.889602 6.772060 4.155995 11.298822 6.748026 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859379 3.902152 2.550975 1.528008 0.000000 16 C 5.394839 2.910394 2.514707 1.500332 2.483947 17 C 7.097187 4.665206 4.789485 3.907882 4.700504 18 C 6.752718 4.300406 4.265615 3.664160 4.343743 19 C 10.826467 8.915058 8.948508 8.913051 9.234821 20 C 7.606430 5.292346 5.288230 4.924285 5.460379 21 C 8.636944 6.387199 6.563512 6.147280 6.741497 22 C 9.598542 7.465315 7.630937 7.343945 7.854141 23 C 9.655912 7.626078 7.650915 7.540935 7.912729 24 C 8.748216 6.738513 6.592396 6.587093 6.858817 25 C 7.686246 5.524755 5.327071 5.223710 5.555465 26 C 3.252572 2.522730 1.519439 2.531580 3.013198 27 C 3.901854 3.609174 2.533759 3.604254 3.642647 28 C 4.464429 4.744933 3.805773 4.752957 4.655994 29 C 4.516107 5.091702 4.348001 5.118653 5.136578 30 C 3.955615 4.385736 3.843151 4.429803 4.712375 31 C 3.280472 3.093661 2.554041 3.137765 3.689550 32 H 3.127972 4.465151 5.112064 6.634437 7.549207 33 H 1.081818 2.835320 3.696116 4.727704 5.892802 34 H 4.684859 2.641757 1.925450 2.490655 3.034815 35 H 4.659271 2.757718 2.164063 1.094464 2.151424 36 H 7.965603 5.605502 5.841495 4.944116 5.710944 37 H 8.836350 6.577471 6.872982 6.320293 7.014783 38 H 10.449372 8.351786 8.606135 8.278895 8.827538 39 H 9.031822 7.174489 6.919854 7.059921 7.207085 40 H 7.100973 4.990142 4.576319 4.590881 4.797938 41 H 4.392390 3.862853 2.732500 3.840445 3.757395 42 H 5.333018 6.139606 5.431475 6.168912 6.103257 43 H 4.450205 5.054825 4.690714 5.112631 5.449399 44 H 2.654832 1.091861 2.191284 2.684098 4.146066 45 H 3.293335 1.092533 2.170737 2.847180 4.224127 46 H 6.175625 4.193677 2.780532 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800587 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229399 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391584 3.769268 2.450743 2.425944 23 C 6.326447 5.207195 4.269282 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211820 5.753252 10.334796 6.777229 27 C 4.871326 7.233312 6.581509 10.626098 7.424087 28 C 6.121985 8.517956 7.931629 11.975369 8.805235 29 C 6.565182 8.951712 8.557411 12.993809 9.577492 30 C 5.853060 8.155459 7.944945 12.765802 9.093028 31 C 4.509651 6.790828 6.584659 11.501692 7.752115 32 H 7.064422 8.521717 7.756478 10.193285 8.079527 33 H 5.514231 7.236791 7.077888 11.541428 8.081075 34 H 2.488367 4.249094 3.241472 7.155451 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771261 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897611 6.990265 42 H 7.629182 10.017766 9.635475 14.022761 10.651788 43 H 6.494492 8.698520 8.632657 13.637800 9.852162 44 H 3.084751 4.701792 4.655405 9.624155 5.808402 45 H 2.638944 3.937070 3.487876 7.937747 4.365935 46 H 2.766976 4.825594 4.180554 8.536399 5.059803 47 H 2.708564 4.544178 4.408536 9.406413 5.572400 48 H 3.437493 5.731137 5.398193 10.209324 6.506417 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072824 7.945259 6.722278 27 C 8.779720 9.701893 9.458161 8.216738 7.113581 28 C 10.160797 11.087895 10.827324 9.568473 8.485934 29 C 10.891722 11.916410 11.784730 10.585186 9.424407 30 C 10.338806 11.457867 11.486554 10.383865 9.140116 31 C 8.975864 10.114289 10.197469 9.143246 7.870939 32 H 9.061007 9.637420 9.322232 8.368436 7.706149 33 H 9.089337 10.146010 10.312735 9.439439 8.297417 34 H 5.212454 6.096703 5.912685 4.755953 3.562437 35 H 6.809655 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176604 8.799595 7.502378 6.498116 42 H 11.971388 12.987703 12.831032 11.612761 10.471564 43 H 11.046833 12.216714 12.331115 11.278595 10.004511 44 H 6.798350 7.973100 8.295021 7.509539 6.250702 45 H 5.389909 6.443347 6.649804 5.852746 4.671712 46 H 6.402905 7.386544 7.277231 6.131815 4.910139 47 H 6.747117 7.899005 8.071531 7.124626 5.824910 48 H 7.806619 8.904872 8.910322 7.801071 6.525431 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123568 5.023120 5.582650 6.192700 6.266743 33 H 3.349690 4.190875 4.594471 4.329893 3.505484 34 H 3.189672 3.605256 4.991236 5.874858 5.631661 35 H 2.730114 3.991128 4.939834 5.003108 4.067247 36 H 7.256181 8.303952 9.581466 9.978695 9.132872 37 H 8.384244 9.227663 10.590392 11.205996 10.530958 38 H 10.109961 10.736320 12.122935 12.919472 12.413289 39 H 8.162554 8.251723 9.556350 10.668230 10.607057 40 H 5.880371 6.153292 7.509240 8.503337 8.314528 41 H 2.149218 1.082555 2.147806 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886479 4.169328 5.142509 5.207095 4.245511 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366953 3.676535 4.786203 5.527837 5.329523 47 H 4.011891 4.693171 5.619036 5.980392 5.465027 48 H 2.673080 3.129211 3.896204 4.276422 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757238 0.000000 33 H 2.927148 4.162106 0.000000 34 H 4.428814 5.343002 5.237532 0.000000 35 H 2.810151 7.019531 4.429970 3.502279 0.000000 36 H 7.772067 9.374207 8.074712 5.289967 5.190198 37 H 9.150694 9.537907 9.184126 5.763886 6.831058 38 H 11.055702 10.491207 10.973460 7.134441 8.951999 39 H 9.438474 8.343303 9.794096 5.010617 8.070083 40 H 7.100615 7.114107 7.731238 2.713406 5.607698 41 H 3.368978 4.895051 4.883780 3.168807 4.475504 42 H 3.388161 6.865714 5.095614 6.928738 6.007460 43 H 2.136758 6.983753 3.771914 6.552545 4.550466 44 H 2.965227 5.171315 2.556058 3.554726 2.462537 45 H 4.145811 4.707147 3.725304 2.417713 3.245378 46 H 4.338606 7.418163 6.386854 2.590284 3.061165 47 H 4.487548 8.573832 6.703905 3.866605 2.511860 48 H 3.169497 7.583628 5.752456 3.683030 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926387 10.234425 7.432138 5.485977 42 H 11.039993 12.288498 13.995237 11.657794 9.532401 43 H 9.621757 11.153644 13.138340 11.556383 9.225889 44 H 5.560172 6.821109 8.793625 8.039182 5.806140 45 H 4.832518 5.591488 7.306740 6.366944 4.284136 46 H 5.849698 6.833035 8.404946 6.367754 4.052724 47 H 5.452442 6.920022 8.816346 7.554674 5.195021 48 H 6.739085 8.085733 9.890802 8.069290 5.696029 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632107 6.216048 4.705937 0.000000 45 H 4.472214 7.182799 6.133117 1.771176 0.000000 46 H 3.471084 6.488717 6.182403 4.678391 4.365542 47 H 4.830411 6.896401 6.074001 4.789838 4.920343 48 H 3.436947 5.176188 4.688481 4.427335 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417646 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8169242403 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 197. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2520 1962. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3300. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2422 2159. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 3 cycles NFock= 3 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 0.000000664 0.000000517 0.000001869 2 9 -0.000001028 0.000000614 0.000001480 3 9 -0.000003134 0.000000072 -0.000001143 4 8 -0.000000642 -0.000000108 -0.000000483 5 7 0.000000287 -0.000000160 -0.000000191 6 7 0.000000327 -0.000000352 -0.000001016 7 7 0.000000108 -0.000000256 -0.000000756 8 7 0.000000392 0.000000055 0.000000376 9 7 0.000003034 -0.000001144 -0.000002295 10 6 0.000000292 -0.000000414 -0.000001279 11 6 -0.000000014 -0.000000020 -0.000000025 12 6 0.000000178 0.000000083 0.000000308 13 6 -0.000000604 0.000000174 0.000000221 14 6 -0.000000675 0.000000393 0.000000917 15 6 -0.000001449 0.000000477 0.000000835 16 6 0.000000120 0.000000304 0.000001008 17 6 0.000001352 0.000000257 0.000001398 18 6 0.000001122 0.000000037 0.000000564 19 6 0.000002842 -0.000001075 -0.000001701 20 6 0.000001536 -0.000000220 -0.000000048 21 6 0.000002277 -0.000000267 0.000000134 22 6 0.000002637 -0.000000492 -0.000000405 23 6 0.000002294 -0.000000683 -0.000001224 24 6 0.000001549 -0.000000646 -0.000001453 25 6 0.000001144 -0.000000411 -0.000000802 26 6 -0.000001346 0.000000244 0.000000168 27 6 -0.000001932 0.000000118 -0.000000505 28 6 -0.000002585 0.000000198 -0.000000502 29 6 -0.000002725 0.000000411 0.000000124 30 6 -0.000002206 0.000000578 0.000000767 31 6 -0.000001497 0.000000456 0.000000803 32 1 0.000000365 -0.000000675 -0.000001911 33 1 -0.000000123 0.000000192 0.000000514 34 1 -0.000000193 -0.000000116 -0.000000463 35 1 -0.000000690 0.000000592 0.000001470 36 1 0.000001864 0.000000297 0.000001701 37 1 0.000002612 -0.000000131 0.000000737 38 1 0.000003298 -0.000000562 -0.000000274 39 1 0.000001272 -0.000000824 -0.000001970 40 1 0.000000559 -0.000000381 -0.000000926 41 1 -0.000001818 -0.000000059 -0.000000985 42 1 -0.000003290 0.000000490 0.000000087 43 1 -0.000002299 0.000000746 0.000001299 44 1 0.000000291 0.000000252 0.000000943 45 1 0.000000744 -0.000000033 0.000000210 46 1 -0.000001439 0.000000292 0.000000270 47 1 -0.000001464 0.000000632 0.000001323 48 1 -0.000002008 0.000000551 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000150 RMS 0.000000017 Search for a local minimum. Step number 46 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 46 Trust test= 0.00D+00 RLast= 1.12D-05 DXMaxT set to 7.07D-02 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00235 0.00352 0.00467 0.00622 Eigenvalues --- 0.00794 0.00839 0.00951 0.01232 0.01621 Eigenvalues --- 0.01698 0.01823 0.01923 0.02027 0.02046 Eigenvalues --- 0.02100 0.02121 0.02128 0.02137 0.02174 Eigenvalues --- 0.02184 0.02206 0.02210 0.02216 0.02228 Eigenvalues --- 0.02236 0.02243 0.02265 0.02273 0.02413 Eigenvalues --- 0.02440 0.02512 0.03635 0.04318 0.04554 Eigenvalues --- 0.05018 0.05059 0.05304 0.05442 0.05576 Eigenvalues --- 0.05630 0.05857 0.06316 0.06902 0.06977 Eigenvalues --- 0.08108 0.08492 0.08607 0.09732 0.12345 Eigenvalues --- 0.14929 0.15585 0.15711 0.15895 0.15960 Eigenvalues --- 0.15988 0.15997 0.16004 0.16010 0.16026 Eigenvalues --- 0.16029 0.16058 0.16138 0.16667 0.17919 Eigenvalues --- 0.18642 0.19516 0.20474 0.22054 0.22227 Eigenvalues --- 0.22852 0.23099 0.23382 0.23638 0.23796 Eigenvalues --- 0.24409 0.24588 0.24827 0.24972 0.25074 Eigenvalues --- 0.25165 0.25399 0.25506 0.26203 0.26416 Eigenvalues --- 0.29016 0.29804 0.29951 0.30855 0.32471 Eigenvalues --- 0.33256 0.33702 0.34431 0.34505 0.34572 Eigenvalues --- 0.34653 0.34769 0.35018 0.35263 0.35394 Eigenvalues --- 0.35426 0.35447 0.35485 0.35522 0.35532 Eigenvalues --- 0.35843 0.35956 0.36374 0.36730 0.37574 Eigenvalues --- 0.39015 0.41078 0.41477 0.41755 0.42301 Eigenvalues --- 0.43129 0.44953 0.45198 0.45457 0.46074 Eigenvalues --- 0.46502 0.46703 0.46920 0.47143 0.47594 Eigenvalues --- 0.47984 0.48677 0.48843 0.51039 0.51267 Eigenvalues --- 0.52089 0.53199 0.54230 0.55414 0.58474 Eigenvalues --- 0.62690 0.67280 1.22770 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.43145534D-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= 1.67446255D-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 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 -0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 -0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90466 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 -0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 -0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 -0.00000 0.00000 0.00000 0.00000 1.88871 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 -0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 -0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 -0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 -0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 -0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10117 0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 -0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05464 -0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01255 D11 -3.13623 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D103 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 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 0.000003 0.000004 YES Predicted change in Energy=-3.979039D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890925 8.120048 6.735565 2 9 0 -1.792284 10.948071 2.995957 3 9 0 2.395536 9.331943 -0.055779 4 8 0 1.184362 8.321255 4.471354 5 7 0 1.088257 11.290218 4.951495 6 7 0 2.380362 11.058411 5.302330 7 7 0 2.202662 12.983974 4.100520 8 7 0 -0.465262 7.306577 6.529040 9 7 0 3.545364 3.962391 12.095254 10 6 0 2.996081 12.105585 4.768816 11 6 0 1.008410 12.429730 4.233442 12 6 0 0.044446 10.326070 5.219839 13 6 0 0.057025 9.133084 4.227819 14 6 0 -1.258194 8.307035 4.409633 15 6 0 -1.273052 7.083616 3.494301 16 6 0 -1.414259 7.885437 5.841030 17 6 0 -2.157944 7.390893 8.100524 18 6 0 -0.863407 7.021896 7.818244 19 6 0 2.793420 4.484328 11.367637 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238777 6.213868 10.098965 22 6 0 0.646698 5.595319 10.963374 23 6 0 1.877529 5.119693 10.482013 24 6 0 2.200560 5.275783 9.125386 25 6 0 1.305186 5.895236 8.269615 26 6 0 0.174642 9.632801 2.797733 27 6 0 1.247084 9.243677 1.993660 28 6 0 1.349124 9.725638 0.697484 29 6 0 0.418743 10.595250 0.149052 30 6 0 -0.651656 10.995789 0.941802 31 6 0 -0.751197 10.512506 2.236061 32 1 0 4.063576 12.240966 4.877292 33 1 0 0.069787 12.810145 3.853177 34 1 0 1.018970 7.872685 5.320254 35 1 0 -2.098629 8.958666 4.150988 36 1 0 -2.715096 7.262428 9.017291 37 1 0 -1.179702 6.586960 10.490857 38 1 0 0.397448 5.479967 12.012702 39 1 0 3.150561 4.908548 8.751943 40 1 0 1.553067 6.010460 7.220102 41 1 0 1.996150 8.568483 2.387282 42 1 0 0.533567 10.950597 -0.868305 43 1 0 -1.405622 11.680480 0.570739 44 1 0 -0.909612 10.855327 5.177144 45 1 0 0.183264 9.948505 6.235616 46 1 0 -0.412621 6.443314 3.702535 47 1 0 -2.183882 6.499849 3.644636 48 1 0 -1.230622 7.386446 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815537 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666379 4.235255 4.794098 0.000000 5 N 5.391360 3.498387 5.533229 3.009072 0.000000 6 N 6.202790 4.768911 5.629410 3.100477 1.358807 7 N 7.519698 4.617851 5.536186 4.787003 2.198833 8 N 2.566754 5.244440 7.459633 2.825757 4.557572 9 N 9.350839 12.652566 13.334234 9.093837 10.524624 10 C 7.376276 5.235581 5.597363 4.206182 2.082784 11 C 6.327622 3.401554 5.469719 4.119118 1.349246 12 C 3.972450 2.950613 5.860723 2.424649 1.446074 13 C 4.000680 2.869078 4.884403 1.410413 2.498074 14 C 2.847934 3.042829 5.860042 2.443377 3.833904 15 C 3.767956 3.930898 5.578224 2.919806 5.039314 16 C 1.742348 4.197270 7.167934 2.969643 4.318146 17 C 1.712320 6.232482 9.540814 5.020702 5.971510 18 C 2.547344 6.287458 8.829342 4.133203 5.499619 19 C 8.184517 11.527953 12.415802 8.054178 9.507607 20 C 3.979975 7.575139 9.565449 4.821160 6.289246 21 C 4.688270 8.676336 10.944443 6.175468 7.350292 22 C 6.063283 9.903552 11.766161 7.061595 8.292740 23 C 6.765808 10.172442 11.360302 6.845327 8.323759 24 C 6.302722 9.256758 10.039136 5.653987 7.404864 25 C 4.991036 7.933280 9.072597 4.508542 6.337413 26 C 5.214656 2.374453 3.628419 2.353868 2.867126 27 C 6.393068 3.625923 2.350944 2.644572 3.600325 28 C 7.550785 4.079922 1.348103 4.030079 4.540107 29 C 7.775775 3.621876 2.354912 4.943635 4.898437 30 C 6.844845 2.350077 3.612331 4.793937 4.380825 31 C 5.527008 1.360522 4.067947 3.680286 3.370757 32 H 8.294590 6.285069 5.964894 4.880450 3.124412 33 H 6.250679 2.769378 5.725988 4.666322 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438069 35 H 2.830379 2.320707 6.167151 3.359607 4.029043 36 H 2.443911 7.119833 10.617065 6.082141 6.871629 37 H 4.402370 8.692990 11.469473 6.695595 7.612411 38 H 6.755116 10.770180 12.824910 8.097165 9.170434 39 H 7.132956 9.697368 9.884961 5.816867 7.708580 40 H 4.943097 7.308542 8.042416 3.609894 5.765282 41 H 6.556841 4.514993 2.590546 2.250218 3.848025 42 H 8.806701 4.510223 2.597531 5.987398 5.856031 43 H 7.272406 2.562735 4.511868 5.762570 5.055963 44 H 3.719681 2.354844 6.374025 3.362200 2.057067 45 H 3.611625 3.923941 6.697459 2.600531 2.065956 46 H 4.260598 4.763986 5.509524 2.582266 5.225420 47 H 3.560729 4.512296 6.533369 3.917403 5.946630 48 H 4.658811 3.647505 4.815331 3.288237 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866072 6.726691 0.000000 9 N 9.892145 12.128791 7.632263 0.000000 10 C 1.326771 1.359301 6.173311 10.967680 0.000000 11 C 2.214789 1.323288 5.804153 11.829626 2.083874 12 C 2.449415 3.602114 3.330338 10.001208 3.475953 13 C 3.203022 4.410138 2.984046 10.039975 4.215032 14 C 4.648232 5.826391 2.474175 10.050814 5.714617 15 C 5.693452 6.874759 3.148314 10.340965 6.713424 16 C 4.975652 6.488958 1.307299 8.894012 6.197612 17 C 6.471228 8.142326 2.311242 7.761457 7.739029 18 C 5.757197 7.666070 1.378988 6.862262 7.073794 19 C 8.954168 11.198391 6.480441 1.169301 10.083108 20 C 6.252319 8.352130 2.458021 5.398700 7.561377 21 C 7.303232 9.368901 3.740277 4.834670 8.578294 22 C 8.055953 10.203529 4.881411 3.514238 9.288472 23 C 7.896222 10.132921 5.088922 2.592984 9.093650 24 C 6.934469 9.201385 4.239309 3.514770 8.139948 25 C 6.051376 8.272667 2.855866 4.836300 7.326879 26 C 3.629128 4.128012 4.443360 11.399965 4.237965 27 C 3.940162 4.397932 5.220552 11.628252 4.353275 28 C 4.903503 4.788103 6.568935 12.959462 4.995234 29 C 5.533420 4.949997 7.231949 14.017215 5.501455 30 C 5.311427 4.698671 6.697930 13.837744 5.402191 31 C 4.416637 4.278977 5.365577 12.592383 4.795294 32 H 2.100548 2.149055 6.898322 10.995559 1.081499 33 H 3.241508 2.154194 6.142946 12.581503 3.146108 34 H 3.464471 5.386479 1.996144 8.220321 4.704306 35 H 5.078964 5.891244 3.324518 10.951200 6.020040 36 H 7.360307 9.005280 3.354861 7.717348 8.609487 37 H 7.719374 9.653941 4.089531 5.638147 8.979652 38 H 8.948747 11.053123 5.843913 3.495601 10.155077 39 H 7.093225 9.367323 4.875040 3.496971 8.227181 40 H 5.462973 7.667051 2.496225 5.650746 6.726191 41 H 3.852903 4.740716 4.980474 10.856374 4.379801 42 H 6.441973 5.622253 8.306459 15.031959 6.259003 43 H 6.091683 5.213268 7.450951 14.727376 6.097504 44 H 3.298612 3.921289 3.823441 10.734040 4.121203 45 H 2.632519 4.225006 2.736142 9.026219 3.836201 46 H 5.626653 7.055376 2.955863 9.605121 6.694589 47 H 6.660387 7.841778 3.453150 10.520261 7.714926 48 H 5.889600 6.772061 4.155995 11.298822 6.748025 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431187 1.551605 0.000000 14 C 4.707989 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394837 2.910393 2.514707 1.500332 2.483947 17 C 7.097183 4.665204 4.789484 3.907881 4.700504 18 C 6.752717 4.300404 4.265614 3.664160 4.343743 19 C 10.826468 8.915056 8.948508 8.913051 9.234821 20 C 7.606429 5.292344 5.288230 4.924285 5.460379 21 C 8.636943 6.387198 6.563511 6.147280 6.741497 22 C 9.598542 7.465314 7.630937 7.343945 7.854141 23 C 9.655913 7.626076 7.650914 7.540935 7.912729 24 C 8.748217 6.738510 6.592395 6.587092 6.858816 25 C 7.686247 5.524752 5.327071 5.223710 5.555464 26 C 3.252575 2.522731 1.519439 2.531580 3.013199 27 C 3.901862 3.609175 2.533759 3.604253 3.642646 28 C 4.464437 4.744934 3.805773 4.752956 4.655993 29 C 4.516112 5.091703 4.348001 5.118652 5.136578 30 C 3.955617 4.385737 3.843151 4.429802 4.712375 31 C 3.280472 3.093661 2.554041 3.137764 3.689551 32 H 3.127972 4.465151 5.112064 6.634437 7.549206 33 H 1.081818 2.835320 3.696119 4.727703 5.892804 34 H 4.684863 2.641757 1.925450 2.490656 3.034814 35 H 4.659269 2.757718 2.164063 1.094464 2.151424 36 H 7.965597 5.605499 5.841494 4.944116 5.710945 37 H 8.836348 6.577470 6.872983 6.320293 7.014783 38 H 10.449372 8.351785 8.606135 8.278895 8.827537 39 H 9.031824 7.174486 6.919853 7.059921 7.207085 40 H 7.100974 4.990139 4.576318 4.590880 4.797938 41 H 4.392399 3.862854 2.732500 3.840445 3.757394 42 H 5.333023 6.139607 5.431475 6.168911 6.103257 43 H 4.450205 5.054825 4.690714 5.112630 5.449399 44 H 2.654831 1.091861 2.191284 2.684097 4.146065 45 H 3.293334 1.092533 2.170737 2.847181 4.224128 46 H 6.175628 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800590 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211819 5.753251 10.334797 6.777228 27 C 4.871326 7.233312 6.581509 10.626100 7.424088 28 C 6.121984 8.517955 7.931629 11.975370 8.805236 29 C 6.565181 8.951710 8.557411 12.993810 9.577492 30 C 5.853058 8.155457 7.944943 12.765802 9.093027 31 C 4.509650 6.790827 6.584658 11.501692 7.752114 32 H 7.064425 8.521721 7.756484 10.193297 8.079536 33 H 5.514228 7.236783 7.077884 11.541426 8.081071 34 H 2.488368 4.249095 3.241472 7.155451 3.851219 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897613 6.990266 42 H 7.629181 10.017765 9.635474 14.022762 10.651788 43 H 6.494490 8.698518 8.632656 13.637799 9.852161 44 H 3.084747 4.701785 4.655399 9.624151 5.808397 45 H 2.638944 3.937069 3.487875 7.937744 4.365933 46 H 2.766976 4.825594 4.180553 8.536399 5.059802 47 H 2.708564 4.544179 4.408536 9.406412 5.572400 48 H 3.437493 5.731138 5.398193 10.209324 6.506417 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072824 7.945259 6.722277 27 C 8.779721 9.701894 9.458163 8.216739 7.113581 28 C 10.160798 11.087896 10.827325 9.568474 8.485935 29 C 10.891722 11.916410 11.784730 10.585186 9.424407 30 C 10.338805 11.457867 11.486554 10.383865 9.140116 31 C 8.975863 10.114288 10.197468 9.143245 7.870938 32 H 9.061017 9.637431 9.322244 8.368446 7.706157 33 H 9.089332 10.146007 10.312733 9.439438 8.297416 34 H 5.212455 6.096703 5.912685 4.755952 3.562437 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367149 9.176605 8.799597 7.502380 6.498117 42 H 11.971388 12.987703 12.831033 11.612762 10.471564 43 H 11.046831 12.216713 12.331114 11.278594 10.004510 44 H 6.798345 7.973095 8.295016 7.509533 6.250697 45 H 5.389907 6.443345 6.649801 5.852742 4.671708 46 H 6.402904 7.386544 7.277230 6.131815 4.910139 47 H 6.747116 7.899005 8.071531 7.124625 5.824910 48 H 7.806619 8.904872 8.910322 7.801070 6.525431 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395182 2.379457 2.719876 2.393995 1.385128 32 H 5.123563 5.023116 5.582644 6.192692 6.266734 33 H 3.349697 4.190886 4.594484 4.329904 3.505492 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991127 4.939832 5.003105 4.067245 36 H 7.256180 8.303951 9.581466 9.978693 9.132869 37 H 8.384244 9.227664 10.590393 11.205996 10.530957 38 H 10.109961 10.736321 12.122936 12.919472 12.413289 39 H 8.162553 8.251724 9.556351 10.668230 10.607057 40 H 5.880371 6.153293 7.509241 8.503337 8.314528 41 H 2.149218 1.082555 2.147806 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886481 4.169331 5.142513 5.207098 4.245515 45 H 3.452359 4.429750 5.663904 6.125357 5.460620 46 H 3.366953 3.676535 4.786203 5.527837 5.329524 47 H 4.011891 4.693170 5.619035 5.980391 5.465026 48 H 2.673081 3.129210 3.896203 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757231 0.000000 33 H 2.927153 4.162106 0.000000 34 H 4.428814 5.343006 5.237536 0.000000 35 H 2.810149 7.019529 4.429968 3.502280 0.000000 36 H 7.772064 9.374211 8.074702 5.289967 5.190198 37 H 9.150693 9.537917 9.184120 5.763887 6.831058 38 H 11.055701 10.491219 10.973455 7.134441 8.951999 39 H 9.438473 8.343312 9.794096 5.010616 8.070083 40 H 7.100614 7.114114 7.731237 2.713405 5.607697 41 H 3.368978 4.895051 4.883791 3.168808 4.475502 42 H 3.388161 6.865705 5.095626 6.928739 6.007458 43 H 2.136758 6.983743 3.771919 6.552545 4.550464 44 H 2.965230 5.171315 2.556057 3.554724 2.462536 45 H 4.145812 4.707148 3.725302 2.417711 3.245380 46 H 4.338607 7.418164 6.386858 2.590283 3.061165 47 H 4.487548 8.573832 6.703906 3.866605 2.511860 48 H 3.169498 7.583626 5.752460 3.683030 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234427 7.432140 5.485979 42 H 11.039992 12.288498 13.995237 11.657795 9.532401 43 H 9.621754 11.153642 13.138339 11.556382 9.225888 44 H 5.560164 6.821104 8.793620 8.039177 5.806135 45 H 4.832516 5.591488 7.306738 6.366940 4.284131 46 H 5.849698 6.833034 8.404946 6.367754 4.052724 47 H 5.452443 6.920022 8.816345 7.554674 5.195021 48 H 6.739085 8.085733 9.890802 8.069290 5.696029 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632109 6.216051 4.705940 0.000000 45 H 4.472214 7.182799 6.133118 1.771176 0.000000 46 H 3.471083 6.488718 6.182404 4.678390 4.365541 47 H 4.830410 6.896400 6.074000 4.789837 4.920344 48 H 3.436945 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417646 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8169315404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000002 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 3286 2913. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2968. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 1216 613. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000691 0.000000519 0.000001880 2 9 -0.000000861 0.000000576 0.000001383 3 9 -0.000002980 0.000000008 -0.000001237 4 8 -0.000000597 -0.000000061 -0.000000564 5 7 0.000000262 0.000000026 -0.000000286 6 7 0.000000519 -0.000000425 -0.000000948 7 7 -0.000000075 -0.000000232 -0.000000727 8 7 0.000000399 0.000000052 0.000000433 9 7 0.000003033 -0.000001177 -0.000002313 10 6 0.000000243 -0.000000552 -0.000001260 11 6 0.000000036 0.000000016 -0.000000182 12 6 0.000000156 -0.000000055 0.000000336 13 6 -0.000000602 0.000000201 0.000000232 14 6 -0.000000706 0.000000367 0.000000924 15 6 -0.000001439 0.000000499 0.000000829 16 6 0.000000077 0.000000318 0.000000951 17 6 0.000001419 0.000000220 0.000001394 18 6 0.000001117 0.000000016 0.000000645 19 6 0.000003016 -0.000001125 -0.000001506 20 6 0.000001433 -0.000000204 0.000000101 21 6 0.000002355 -0.000000258 -0.000000011 22 6 0.000002382 -0.000000378 -0.000000392 23 6 0.000002175 -0.000000660 -0.000001227 24 6 0.000001690 -0.000000677 -0.000001642 25 6 0.000000988 -0.000000323 -0.000000847 26 6 -0.000001563 0.000000374 0.000000261 27 6 -0.000001867 0.000000056 -0.000000348 28 6 -0.000002625 0.000000262 -0.000000595 29 6 -0.000002940 0.000000536 0.000000155 30 6 -0.000002172 0.000000485 0.000000949 31 6 -0.000001583 0.000000557 0.000000690 32 1 0.000000375 -0.000000667 -0.000001884 33 1 -0.000000089 0.000000185 0.000000545 34 1 -0.000000236 -0.000000120 -0.000000451 35 1 -0.000000676 0.000000556 0.000001491 36 1 0.000001875 0.000000296 0.000001667 37 1 0.000002674 -0.000000162 0.000000730 38 1 0.000003332 -0.000000584 -0.000000257 39 1 0.000001325 -0.000000853 -0.000001965 40 1 0.000000591 -0.000000399 -0.000000925 41 1 -0.000001762 -0.000000114 -0.000000968 42 1 -0.000003264 0.000000477 0.000000080 43 1 -0.000002239 0.000000705 0.000001303 44 1 0.000000295 0.000000279 0.000000920 45 1 0.000000732 -0.000000025 0.000000210 46 1 -0.000001438 0.000000279 0.000000270 47 1 -0.000001466 0.000000636 0.000001323 48 1 -0.000002012 0.000000550 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003332 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000408 RMS 0.000000051 Search for a local minimum. Step number 47 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 47 Trust test= 0.00D+00 RLast= 1.49D-05 DXMaxT set to 7.07D-02 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00231 0.00351 0.00464 0.00618 Eigenvalues --- 0.00793 0.00838 0.00951 0.01231 0.01620 Eigenvalues --- 0.01698 0.01823 0.01924 0.02027 0.02046 Eigenvalues --- 0.02100 0.02121 0.02128 0.02137 0.02174 Eigenvalues --- 0.02184 0.02206 0.02210 0.02216 0.02228 Eigenvalues --- 0.02235 0.02243 0.02265 0.02275 0.02414 Eigenvalues --- 0.02436 0.02518 0.03631 0.04317 0.04556 Eigenvalues --- 0.05015 0.05062 0.05290 0.05435 0.05575 Eigenvalues --- 0.05630 0.05858 0.06313 0.06909 0.06981 Eigenvalues --- 0.08114 0.08480 0.08612 0.09734 0.12342 Eigenvalues --- 0.14931 0.15579 0.15700 0.15874 0.15959 Eigenvalues --- 0.15988 0.15997 0.16006 0.16009 0.16027 Eigenvalues --- 0.16030 0.16059 0.16136 0.16670 0.17912 Eigenvalues --- 0.18615 0.19513 0.20476 0.22053 0.22231 Eigenvalues --- 0.22853 0.23094 0.23383 0.23647 0.23797 Eigenvalues --- 0.24394 0.24550 0.24863 0.24971 0.25091 Eigenvalues --- 0.25163 0.25399 0.25515 0.26204 0.26431 Eigenvalues --- 0.29025 0.29812 0.29947 0.30861 0.32503 Eigenvalues --- 0.33255 0.33718 0.34432 0.34506 0.34572 Eigenvalues --- 0.34652 0.34770 0.35017 0.35264 0.35394 Eigenvalues --- 0.35427 0.35447 0.35488 0.35520 0.35533 Eigenvalues --- 0.35845 0.35955 0.36382 0.36738 0.37542 Eigenvalues --- 0.39021 0.41070 0.41467 0.41786 0.42305 Eigenvalues --- 0.43170 0.44927 0.45201 0.45468 0.46108 Eigenvalues --- 0.46506 0.46701 0.46923 0.47142 0.47600 Eigenvalues --- 0.47986 0.48682 0.48841 0.51009 0.51271 Eigenvalues --- 0.52061 0.53203 0.54242 0.55457 0.58462 Eigenvalues --- 0.62691 0.67352 1.22790 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-1.60542099D-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= 1.68858512D-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 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04837 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 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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=-1.300914D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890927 8.120042 6.735564 2 9 0 -1.792287 10.948072 2.995954 3 9 0 2.395537 9.331945 -0.055778 4 8 0 1.184360 8.321256 4.471354 5 7 0 1.088258 11.290216 4.951495 6 7 0 2.380361 11.058408 5.302338 7 7 0 2.202671 12.983967 4.100519 8 7 0 -0.465263 7.306578 6.529041 9 7 0 3.545368 3.962395 12.095254 10 6 0 2.996085 12.105579 4.768823 11 6 0 1.008418 12.429726 4.233436 12 6 0 0.044443 10.326072 5.219838 13 6 0 0.057022 9.133085 4.227819 14 6 0 -1.258196 8.307035 4.409634 15 6 0 -1.273054 7.083617 3.494301 16 6 0 -1.414260 7.885436 5.841030 17 6 0 -2.157945 7.390888 8.100523 18 6 0 -0.863407 7.021895 7.818244 19 6 0 2.793423 4.484331 11.367638 20 6 0 0.071502 6.373064 8.738634 21 6 0 -0.238777 6.213866 10.098965 22 6 0 0.646699 5.595319 10.963374 23 6 0 1.877531 5.119695 10.482014 24 6 0 2.200563 5.275787 9.125386 25 6 0 1.305188 5.895239 8.269615 26 6 0 0.174639 9.632802 2.797733 27 6 0 1.247083 9.243678 1.993661 28 6 0 1.349123 9.725640 0.697484 29 6 0 0.418742 10.595251 0.149052 30 6 0 -0.651657 10.995789 0.941801 31 6 0 -0.751200 10.512506 2.236060 32 1 0 4.063579 12.240958 4.877305 33 1 0 0.069797 12.810142 3.853165 34 1 0 1.018968 7.872687 5.320254 35 1 0 -2.098632 8.958666 4.150990 36 1 0 -2.715098 7.262420 9.017290 37 1 0 -1.179703 6.586957 10.490856 38 1 0 0.397448 5.479966 12.012702 39 1 0 3.150565 4.908554 8.751944 40 1 0 1.553069 6.010463 7.220103 41 1 0 1.996149 8.568485 2.387283 42 1 0 0.533567 10.950598 -0.868305 43 1 0 -1.405623 11.680480 0.570737 44 1 0 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6.232486 9.540815 5.020703 5.971514 18 C 2.547344 6.287461 8.829342 4.133203 5.499620 19 C 8.184518 11.527955 12.415801 8.054180 9.507605 20 C 3.979975 7.575142 9.565448 4.821160 6.289245 21 C 4.688269 8.676339 10.944443 6.175469 7.350292 22 C 6.063283 9.903554 11.766160 7.061596 8.292739 23 C 6.765808 10.172444 11.360301 6.845328 8.323756 24 C 6.302722 9.256759 10.039134 5.653987 7.404860 25 C 4.991036 7.933282 9.072595 4.508542 6.337410 26 C 5.214657 2.374453 3.628419 2.353868 2.867126 27 C 6.393069 3.625923 2.350944 2.644572 3.600323 28 C 7.550787 4.079922 1.348103 4.030078 4.540105 29 C 7.775777 3.621876 2.354913 4.943634 4.898437 30 C 6.844848 2.350077 3.612331 4.793937 4.380826 31 C 5.527012 1.360522 4.067947 3.680286 3.370760 32 H 8.294590 6.285078 5.964900 4.880447 3.124412 33 H 6.250691 2.769381 5.725972 4.666315 2.133955 34 H 4.165521 4.771112 5.738126 0.974269 3.438065 35 H 2.830379 2.320709 6.167154 3.359607 4.029045 36 H 2.443911 7.119838 10.617066 6.082141 6.871633 37 H 4.402370 8.692994 11.469472 6.695595 7.612412 38 H 6.755116 10.770183 12.824910 8.097165 9.170434 39 H 7.132956 9.697369 9.884960 5.816868 7.708575 40 H 4.943097 7.308544 8.042415 3.609893 5.765277 41 H 6.556841 4.514993 2.590546 2.250217 3.848022 42 H 8.806704 4.510222 2.597532 5.987397 5.856031 43 H 7.272410 2.562735 4.511868 5.762570 5.055966 44 H 3.719691 2.354842 6.374021 3.362200 2.057067 45 H 3.611627 3.923941 6.697460 2.600533 2.065956 46 H 4.260596 4.763986 5.509524 2.582267 5.225419 47 H 3.560726 4.512296 6.533371 3.917404 5.946630 48 H 4.658809 3.647503 4.815334 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866066 6.726688 0.000000 9 N 9.892136 12.128783 7.632263 0.000000 10 C 1.326771 1.359301 6.173306 10.967668 0.000000 11 C 2.214789 1.323288 5.804152 11.829623 2.083874 12 C 2.449415 3.602114 3.330339 10.001210 3.475953 13 C 3.203024 4.410136 2.984047 10.039976 4.215032 14 C 4.648233 5.826392 2.474175 10.050815 5.714618 15 C 5.693453 6.874757 3.148315 10.340968 6.713424 16 C 4.975649 6.488958 1.307299 8.894013 6.197610 17 C 6.471226 8.142330 2.311242 7.761457 7.739028 18 C 5.757191 7.666069 1.378988 6.862262 7.073789 19 C 8.954159 11.198384 6.480442 1.169301 10.083097 20 C 6.252312 8.352127 2.458021 5.398701 7.561370 21 C 7.303225 9.368899 3.740277 4.834671 8.578287 22 C 8.055945 10.203526 4.881411 3.514239 9.288464 23 C 7.896213 10.132914 5.088922 2.592984 9.093639 24 C 6.934459 9.201376 4.239310 3.514771 8.139936 25 C 6.051367 8.272660 2.855866 4.836301 7.326869 26 C 3.629134 4.128011 4.443360 11.399966 4.237969 27 C 3.940166 4.397926 5.220551 11.628252 4.353276 28 C 4.903509 4.788098 6.568935 12.959461 4.995237 29 C 5.533428 4.949996 7.231950 14.017215 5.501461 30 C 5.311435 4.698674 6.697931 13.837744 5.402199 31 C 4.416644 4.278981 5.365578 12.592385 4.795301 32 H 2.100548 2.149055 6.898315 10.995542 1.081499 33 H 3.241508 2.154194 6.142948 12.581504 3.146108 34 H 3.464467 5.386473 1.996143 8.220323 4.704301 35 H 5.078966 5.891248 3.324518 10.951200 6.020043 36 H 7.360305 9.005286 3.354861 7.717348 8.609487 37 H 7.719368 9.653942 4.089531 5.638147 8.979647 38 H 8.948739 11.053121 5.843913 3.495602 10.155069 39 H 7.093215 9.367312 4.875041 3.496971 8.227167 40 H 5.462964 7.667042 2.496226 5.650747 6.726180 41 H 3.852906 4.740707 4.980474 10.856373 4.379799 42 H 6.441981 5.622252 8.306460 15.031959 6.259009 43 H 6.091691 5.213274 7.450952 14.727377 6.097514 44 H 3.298612 3.921289 3.823445 10.734045 4.121203 45 H 2.632517 4.225006 2.736142 9.026223 3.836200 46 H 5.626653 7.055373 2.955865 9.605124 6.694587 47 H 6.660388 7.841777 3.453152 10.520263 7.714926 48 H 5.889603 6.772060 4.155996 11.298824 6.748027 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431184 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394840 2.910395 2.514707 1.500332 2.483947 17 C 7.097190 4.665208 4.789486 3.907881 4.700503 18 C 6.752719 4.300406 4.265615 3.664160 4.343744 19 C 10.826466 8.915058 8.948509 8.913052 9.234823 20 C 7.606429 5.292346 5.288230 4.924285 5.460380 21 C 8.636945 6.387200 6.563512 6.147280 6.741497 22 C 9.598543 7.465316 7.630938 7.343946 7.854142 23 C 9.655911 7.626078 7.650915 7.540936 7.912731 24 C 8.748213 6.738511 6.592396 6.587093 6.858819 25 C 7.686243 5.524753 5.327071 5.223711 5.555466 26 C 3.252571 2.522730 1.519439 2.531580 3.013198 27 C 3.901853 3.609174 2.533759 3.604254 3.642647 28 C 4.464428 4.744933 3.805773 4.752958 4.655994 29 C 4.516106 5.091702 4.348001 5.118653 5.136578 30 C 3.955615 4.385736 3.843151 4.429803 4.712375 31 C 3.280472 3.093661 2.554042 3.137765 3.689550 32 H 3.127972 4.465151 5.112065 6.634437 7.549207 33 H 1.081818 2.835320 3.696116 4.727704 5.892802 34 H 4.684858 2.641757 1.925450 2.490655 3.034815 35 H 4.659272 2.757718 2.164063 1.094464 2.151424 36 H 7.965606 5.605504 5.841496 4.944115 5.710943 37 H 8.836353 6.577473 6.872983 6.320292 7.014783 38 H 10.449374 8.351787 8.606136 8.278896 8.827538 39 H 9.031818 7.174487 6.919854 7.059922 7.207088 40 H 7.100969 4.990139 4.576318 4.590881 4.797941 41 H 4.392389 3.862853 2.732500 3.840445 3.757394 42 H 5.333017 6.139606 5.431476 6.168912 6.103257 43 H 4.450206 5.054825 4.690714 5.112631 5.449399 44 H 2.654832 1.091861 2.191284 2.684099 4.146066 45 H 3.293335 1.092533 2.170737 2.847179 4.224127 46 H 6.175624 4.193677 2.780532 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800587 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722913 3.010375 2.498951 3.714170 1.404320 22 C 5.977507 4.391584 3.769268 2.450744 2.425944 23 C 6.326447 5.207195 4.269283 1.423684 2.805717 24 C 5.537527 4.951827 3.761040 2.450628 2.426210 25 C 4.153830 3.776089 2.485134 3.715272 1.403666 26 C 3.852213 6.211820 5.753252 10.334798 6.777229 27 C 4.871326 7.233313 6.581509 10.626100 7.424088 28 C 6.121985 8.517956 7.931630 11.975370 8.805235 29 C 6.565182 8.951712 8.557412 12.993811 9.577492 30 C 5.853060 8.155460 7.944945 12.765804 9.093028 31 C 4.509652 6.790829 6.584660 11.501694 7.752115 32 H 7.064422 8.521718 7.756477 10.193281 8.079525 33 H 5.514232 7.236795 7.077890 11.541428 8.081075 34 H 2.488367 4.249095 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704987 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673592 3.409308 39 H 6.178420 5.896321 4.631412 2.673830 3.409633 40 H 3.771261 4.056148 2.687029 4.590164 2.152315 41 H 4.901614 7.161309 6.329640 9.897612 6.990265 42 H 7.629183 10.017767 9.635476 14.022762 10.651789 43 H 6.494492 8.698521 8.632658 13.637801 9.852162 44 H 3.084752 4.701795 4.655406 9.624156 5.808403 45 H 2.638944 3.937071 3.487877 7.937748 4.365935 46 H 2.766976 4.825593 4.180554 8.536402 5.059804 47 H 2.708564 4.544177 4.408536 9.406415 5.572401 48 H 3.437493 5.731137 5.398194 10.209327 6.506418 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403265 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072671 9.121502 9.072824 7.945259 6.722277 27 C 8.779720 9.701893 9.458162 8.216738 7.113580 28 C 10.160798 11.087896 10.827324 9.568473 8.485934 29 C 10.891723 11.916411 11.784730 10.585186 9.424407 30 C 10.338806 11.457868 11.486555 10.383865 9.140116 31 C 8.975865 10.114290 10.197470 9.143246 7.870939 32 H 9.061006 9.637418 9.322229 8.368431 7.706144 33 H 9.089338 10.146011 10.312735 9.439437 8.297415 34 H 5.212455 6.096704 5.912686 4.755953 3.562437 35 H 6.809654 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084676 2.159502 3.410206 3.873905 39 H 3.873750 3.410486 2.158318 1.084815 2.147465 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176604 8.799596 7.502378 6.498116 42 H 11.971389 12.987704 12.831033 11.612761 10.471564 43 H 11.046833 12.216715 12.331115 11.278595 10.004511 44 H 6.798351 7.973101 8.295021 7.509538 6.250701 45 H 5.389910 6.443348 6.649804 5.852744 4.671710 46 H 6.402905 7.386546 7.277233 6.131818 4.910142 47 H 6.747116 7.899006 8.071533 7.124628 5.824912 48 H 7.806619 8.904873 8.910324 7.801073 6.525433 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385127 32 H 5.123569 5.023121 5.582652 6.192703 6.266745 33 H 3.349689 4.190873 4.594469 4.329891 3.505483 34 H 3.189672 3.605256 4.991236 5.874858 5.631661 35 H 2.730114 3.991128 4.939834 5.003108 4.067247 36 H 7.256182 8.303952 9.581467 9.978695 9.132872 37 H 8.384245 9.227664 10.590393 11.205997 10.530959 38 H 10.109962 10.736321 12.122936 12.919473 12.413290 39 H 8.162553 8.251723 9.556350 10.668230 10.607057 40 H 5.880371 6.153292 7.509240 8.503337 8.314528 41 H 2.149218 1.082555 2.147806 3.406710 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886478 4.169328 5.142509 5.207094 4.245511 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366952 3.676534 4.786202 5.527837 5.329522 47 H 4.011891 4.693171 5.619037 5.980392 5.465027 48 H 2.673080 3.129212 3.896205 4.276422 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757240 0.000000 33 H 2.927147 4.162106 0.000000 34 H 4.428814 5.343001 5.237531 0.000000 35 H 2.810151 7.019531 4.429972 3.502279 0.000000 36 H 7.772068 9.374208 8.074716 5.289967 5.190198 37 H 9.150695 9.537908 9.184129 5.763886 6.831057 38 H 11.055703 10.491207 10.973462 7.134442 8.951999 39 H 9.438474 8.343295 9.794092 5.010617 8.070084 40 H 7.100615 7.114100 7.731234 2.713405 5.607698 41 H 3.368978 4.895052 4.883778 3.168807 4.475504 42 H 3.388161 6.865716 5.095613 6.928738 6.007461 43 H 2.136758 6.983755 3.771914 6.552545 4.550466 44 H 2.965227 5.171315 2.556058 3.554725 2.462537 45 H 4.145811 4.707147 3.725304 2.417713 3.245377 46 H 4.338606 7.418163 6.386854 2.590285 3.061165 47 H 4.487548 8.573832 6.703906 3.866605 2.511860 48 H 3.169497 7.583629 5.752455 3.683030 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673069 2.455371 0.000000 39 H 6.325907 4.959039 4.305660 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926387 10.234426 7.432138 5.485977 42 H 11.039994 12.288499 13.995238 11.657794 9.532400 43 H 9.621758 11.153645 13.138341 11.556383 9.225888 44 H 5.560175 6.821111 8.793627 8.039181 5.806139 45 H 4.832520 5.591490 7.306741 6.366942 4.284133 46 H 5.849697 6.833035 8.404948 6.367758 4.052727 47 H 5.452440 6.920021 8.816345 7.554678 5.195024 48 H 6.739084 8.085733 9.890803 8.069293 5.696032 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632107 6.216047 4.705937 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471083 6.488717 6.182403 4.678392 4.365542 47 H 4.830411 6.896401 6.074001 4.789839 4.920343 48 H 3.436947 5.176188 4.688481 4.427335 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417645 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8168184629 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000002 -0.000001 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3494 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2264 262. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000662 0.000000511 0.000001869 2 9 -0.000001182 0.000000664 0.000001583 3 9 -0.000003291 0.000000136 -0.000001040 4 8 -0.000000659 -0.000000122 -0.000000458 5 7 0.000000222 -0.000000253 -0.000000145 6 7 0.000000252 -0.000000322 -0.000001062 7 7 0.000000176 -0.000000260 -0.000000765 8 7 0.000000419 0.000000075 0.000000304 9 7 0.000003069 -0.000001154 -0.000002258 10 6 0.000000323 -0.000000355 -0.000001284 11 6 0.000000034 -0.000000050 0.000000043 12 6 0.000000227 0.000000166 0.000000312 13 6 -0.000000585 0.000000134 0.000000223 14 6 -0.000000657 0.000000395 0.000000911 15 6 -0.000001446 0.000000459 0.000000840 16 6 0.000000117 0.000000298 0.000001030 17 6 0.000001257 0.000000311 0.000001387 18 6 0.000001102 0.000000063 0.000000476 19 6 0.000002411 -0.000000804 -0.000002115 20 6 0.000001663 -0.000000254 -0.000000178 21 6 0.000002262 -0.000000303 0.000000317 22 6 0.000003058 -0.000000685 -0.000000438 23 6 0.000002448 -0.000000743 -0.000001227 24 6 0.000001388 -0.000000649 -0.000001095 25 6 0.000001360 -0.000000543 -0.000000694 26 6 -0.000001093 0.000000091 0.000000097 27 6 -0.000001966 0.000000185 -0.000000662 28 6 -0.000002562 0.000000121 -0.000000361 29 6 -0.000002497 0.000000281 0.000000075 30 6 -0.000002233 0.000000672 0.000000572 31 6 -0.000001465 0.000000376 0.000000960 32 1 0.000000364 -0.000000674 -0.000001921 33 1 -0.000000166 0.000000190 0.000000490 34 1 -0.000000169 -0.000000108 -0.000000478 35 1 -0.000000717 0.000000616 0.000001462 36 1 0.000001842 0.000000290 0.000001745 37 1 0.000002528 -0.000000090 0.000000760 38 1 0.000003275 -0.000000537 -0.000000326 39 1 0.000001166 -0.000000775 -0.000001957 40 1 0.000000533 -0.000000366 -0.000000931 41 1 -0.000001889 0.000000007 -0.000001005 42 1 -0.000003307 0.000000502 0.000000088 43 1 -0.000002363 0.000000798 0.000001282 44 1 0.000000264 0.000000255 0.000000949 45 1 0.000000741 -0.000000041 0.000000203 46 1 -0.000001446 0.000000304 0.000000268 47 1 -0.000001463 0.000000636 0.000001326 48 1 -0.000002004 0.000000554 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000457 RMS 0.000000065 Search for a local minimum. Step number 48 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 48 DE= -3.23D-11 DEPred=-1.30D-12 R= 2.48D+01 Trust test= 2.48D+01 RLast= 1.88D-05 DXMaxT set to 7.07D-02 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00167 0.00235 0.00352 0.00458 0.00618 Eigenvalues --- 0.00794 0.00839 0.00951 0.01233 0.01621 Eigenvalues --- 0.01697 0.01823 0.01924 0.02026 0.02046 Eigenvalues --- 0.02100 0.02121 0.02127 0.02136 0.02174 Eigenvalues --- 0.02184 0.02206 0.02209 0.02216 0.02226 Eigenvalues --- 0.02234 0.02243 0.02265 0.02276 0.02414 Eigenvalues --- 0.02428 0.02510 0.03622 0.04310 0.04558 Eigenvalues --- 0.05010 0.05065 0.05269 0.05430 0.05576 Eigenvalues --- 0.05630 0.05857 0.06316 0.06915 0.06987 Eigenvalues --- 0.08119 0.08482 0.08607 0.09731 0.12352 Eigenvalues --- 0.14929 0.15577 0.15685 0.15881 0.15954 Eigenvalues --- 0.15988 0.15997 0.16003 0.16008 0.16026 Eigenvalues --- 0.16031 0.16059 0.16139 0.16668 0.17966 Eigenvalues --- 0.18648 0.19511 0.20492 0.22052 0.22232 Eigenvalues --- 0.22850 0.23084 0.23393 0.23647 0.23798 Eigenvalues --- 0.24396 0.24534 0.24843 0.24971 0.25089 Eigenvalues --- 0.25178 0.25401 0.25521 0.26207 0.26434 Eigenvalues --- 0.28992 0.29805 0.29953 0.30857 0.32536 Eigenvalues --- 0.33253 0.33738 0.34433 0.34506 0.34572 Eigenvalues --- 0.34652 0.34777 0.35037 0.35262 0.35394 Eigenvalues --- 0.35422 0.35448 0.35481 0.35523 0.35543 Eigenvalues --- 0.35844 0.35957 0.36395 0.36718 0.37514 Eigenvalues --- 0.39007 0.41011 0.41481 0.41897 0.42311 Eigenvalues --- 0.43144 0.44988 0.45198 0.45490 0.46041 Eigenvalues --- 0.46484 0.46702 0.46921 0.47149 0.47605 Eigenvalues --- 0.47988 0.48685 0.48853 0.51039 0.51278 Eigenvalues --- 0.52137 0.53208 0.54258 0.55425 0.58463 Eigenvalues --- 0.62684 0.67427 1.22817 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-2.55816663D-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= 1.66803246D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 -0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04837 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 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-0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.069304D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890924 8.120050 6.735565 2 9 0 -1.792284 10.948071 2.995957 3 9 0 2.395537 9.331942 -0.055779 4 8 0 1.184362 8.321254 4.471354 5 7 0 1.088256 11.290218 4.951495 6 7 0 2.380362 11.058411 5.302329 7 7 0 2.202660 12.983975 4.100520 8 7 0 -0.465263 7.306576 6.529040 9 7 0 3.545363 3.962390 12.095253 10 6 0 2.996080 12.105587 4.768815 11 6 0 1.008409 12.429732 4.233443 12 6 0 0.044446 10.326070 5.219839 13 6 0 0.057026 9.133084 4.227819 14 6 0 -1.258193 8.307035 4.409633 15 6 0 -1.273052 7.083616 3.494301 16 6 0 -1.414259 7.885437 5.841030 17 6 0 -2.157943 7.390895 8.100524 18 6 0 -0.863407 7.021897 7.818244 19 6 0 2.793419 4.484327 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238777 6.213867 10.098965 22 6 0 0.646698 5.595318 10.963374 23 6 0 1.877529 5.119692 10.482013 24 6 0 2.200560 5.275783 9.125386 25 6 0 1.305186 5.895236 8.269615 26 6 0 0.174642 9.632800 2.797733 27 6 0 1.247084 9.243676 1.993660 28 6 0 1.349124 9.725638 0.697484 29 6 0 0.418743 10.595249 0.149052 30 6 0 -0.651655 10.995788 0.941802 31 6 0 -0.751197 10.512506 2.236061 32 1 0 4.063575 12.240967 4.877290 33 1 0 0.069785 12.810146 3.853179 34 1 0 1.018971 7.872684 5.320254 35 1 0 -2.098629 8.958666 4.150988 36 1 0 -2.715096 7.262431 9.017292 37 1 0 -1.179702 6.586959 10.490857 38 1 0 0.397447 5.479965 12.012701 39 1 0 3.150561 4.908549 8.751943 40 1 0 1.553067 6.010461 7.220102 41 1 0 1.996151 8.568483 2.387282 42 1 0 0.533567 10.950595 -0.868305 43 1 0 -1.405622 11.680479 0.570738 44 1 0 -0.909612 10.855326 5.177144 45 1 0 0.183264 9.948505 6.235616 46 1 0 -0.412621 6.443314 3.702536 47 1 0 -2.183882 6.499849 3.644637 48 1 0 -1.230621 7.386446 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815536 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666379 4.235255 4.794098 0.000000 5 N 5.391359 3.498386 5.533229 3.009073 0.000000 6 N 6.202789 4.768910 5.629409 3.100478 1.358807 7 N 7.519696 4.617851 5.536187 4.787005 2.198833 8 N 2.566754 5.244439 7.459633 2.825757 4.557573 9 N 9.350839 12.652565 13.334233 9.093836 10.524624 10 C 7.376275 5.235580 5.597362 4.206183 2.082784 11 C 6.327619 3.401554 5.469721 4.119120 1.349246 12 C 3.972448 2.950613 5.860723 2.424649 1.446074 13 C 4.000679 2.869078 4.884403 1.410413 2.498074 14 C 2.847935 3.042828 5.860042 2.443377 3.833904 15 C 3.767957 3.930898 5.578224 2.919806 5.039314 16 C 1.742348 4.197269 7.167934 2.969643 4.318146 17 C 1.712320 6.232481 9.540814 5.020702 5.971509 18 C 2.547344 6.287457 8.829342 4.133202 5.499619 19 C 8.184517 11.527952 12.415801 8.054178 9.507608 20 C 3.979976 7.575138 9.565449 4.821160 6.289246 21 C 4.688270 8.676335 10.944443 6.175468 7.350293 22 C 6.063284 9.903551 11.766160 7.061595 8.292741 23 C 6.765808 10.172441 11.360301 6.845326 8.323759 24 C 6.302722 9.256757 10.039135 5.653986 7.404864 25 C 4.991036 7.933279 9.072596 4.508541 6.337413 26 C 5.214655 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600326 28 C 7.550784 4.079922 1.348103 4.030079 4.540107 29 C 7.775774 3.621877 2.354912 4.943635 4.898437 30 C 6.844844 2.350077 3.612330 4.793938 4.380824 31 C 5.527007 1.360522 4.067947 3.680286 3.370757 32 H 8.294589 6.285068 5.964893 4.880451 3.124412 33 H 6.250676 2.769378 5.725991 4.666323 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438069 35 H 2.830379 2.320706 6.167151 3.359607 4.029042 36 H 2.443911 7.119831 10.617065 6.082140 6.871627 37 H 4.402371 8.692991 11.469473 6.695595 7.612412 38 H 6.755117 10.770180 12.824910 8.097164 9.170436 39 H 7.132956 9.697366 9.884960 5.816866 7.708580 40 H 4.943097 7.308541 8.042415 3.609893 5.765281 41 H 6.556841 4.514993 2.590546 2.250218 3.848026 42 H 8.806700 4.510223 2.597531 5.987398 5.856031 43 H 7.272405 2.562736 4.511868 5.762570 5.055963 44 H 3.719679 2.354844 6.374025 3.362200 2.057067 45 H 3.611624 3.923941 6.697459 2.600531 2.065956 46 H 4.260598 4.763986 5.509524 2.582266 5.225420 47 H 3.560730 4.512296 6.533369 3.917403 5.946630 48 H 4.658811 3.647505 4.815331 3.288237 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866073 6.726692 0.000000 9 N 9.892147 12.128792 7.632262 0.000000 10 C 1.326771 1.359301 6.173313 10.967682 0.000000 11 C 2.214789 1.323288 5.804153 11.829627 2.083874 12 C 2.449415 3.602114 3.330338 10.001208 3.475953 13 C 3.203022 4.410138 2.984046 10.039975 4.215032 14 C 4.648232 5.826391 2.474175 10.050813 5.714617 15 C 5.693452 6.874759 3.148313 10.340965 6.713424 16 C 4.975652 6.488957 1.307299 8.894012 6.197612 17 C 6.471228 8.142324 2.311242 7.761457 7.739028 18 C 5.757197 7.666070 1.378988 6.862262 7.073794 19 C 8.954170 11.198393 6.480441 1.169301 10.083111 20 C 6.252321 8.352131 2.458021 5.398700 7.561378 21 C 7.303234 9.368902 3.740277 4.834670 8.578296 22 C 8.055955 10.203531 4.881411 3.514237 9.288474 23 C 7.896224 10.132922 5.088922 2.592984 9.093652 24 C 6.934470 9.201386 4.239309 3.514770 8.139949 25 C 6.051378 8.272668 2.855866 4.836300 7.326880 26 C 3.629127 4.128012 4.443360 11.399964 4.237965 27 C 3.940161 4.397934 5.220551 11.628252 4.353275 28 C 4.903502 4.788104 6.568935 12.959461 4.995234 29 C 5.533419 4.949997 7.231949 14.017214 5.501454 30 C 5.311426 4.698671 6.697930 13.837743 5.402190 31 C 4.416635 4.278976 5.365576 12.592383 4.795293 32 H 2.100548 2.149055 6.898323 10.995562 1.081499 33 H 3.241508 2.154194 6.142946 12.581503 3.146108 34 H 3.464472 5.386480 1.996144 8.220321 4.704307 35 H 5.078964 5.891243 3.324518 10.951199 6.020040 36 H 7.360306 9.005278 3.354861 7.717348 8.609486 37 H 7.719377 9.653943 4.089532 5.638146 8.979654 38 H 8.948749 11.053125 5.843913 3.495601 10.155080 39 H 7.093226 9.367324 4.875040 3.496971 8.227182 40 H 5.462974 7.667051 2.496225 5.650746 6.726192 41 H 3.852903 4.740717 4.980474 10.856374 4.379801 42 H 6.441972 5.622253 8.306459 15.031958 6.259002 43 H 6.091682 5.213268 7.450951 14.727376 6.097503 44 H 3.298612 3.921289 3.823440 10.734039 4.121203 45 H 2.632519 4.225006 2.736142 9.026219 3.836201 46 H 5.626653 7.055377 2.955862 9.605120 6.694590 47 H 6.660387 7.841778 3.453150 10.520259 7.714926 48 H 5.889600 6.772061 4.155995 11.298821 6.748025 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707989 2.535706 1.563718 0.000000 15 C 5.859381 3.902152 2.550975 1.528008 0.000000 16 C 5.394837 2.910393 2.514706 1.500332 2.483947 17 C 7.097181 4.665203 4.789484 3.907881 4.700505 18 C 6.752716 4.300403 4.265614 3.664160 4.343743 19 C 10.826469 8.915056 8.948507 8.913050 9.234820 20 C 7.606429 5.292344 5.288229 4.924284 5.460379 21 C 8.636944 6.387198 6.563511 6.147280 6.741496 22 C 9.598542 7.465314 7.630937 7.343945 7.854140 23 C 9.655914 7.626076 7.650914 7.540935 7.912728 24 C 8.748217 6.738510 6.592394 6.587092 6.858816 25 C 7.686247 5.524752 5.327070 5.223710 5.555464 26 C 3.252576 2.522731 1.519439 2.531579 3.013199 27 C 3.901864 3.609175 2.533759 3.604253 3.642646 28 C 4.464439 4.744934 3.805773 4.752956 4.655993 29 C 4.516114 5.091703 4.348000 5.118652 5.136577 30 C 3.955617 4.385737 3.843151 4.429801 4.712375 31 C 3.280473 3.093661 2.554041 3.137764 3.689551 32 H 3.127972 4.465151 5.112063 6.634437 7.549206 33 H 1.081818 2.835320 3.696120 4.727703 5.892805 34 H 4.684864 2.641757 1.925450 2.490656 3.034815 35 H 4.659268 2.757718 2.164063 1.094464 2.151424 36 H 7.965594 5.605497 5.841494 4.944116 5.710945 37 H 8.836349 6.577471 6.872983 6.320293 7.014783 38 H 10.449373 8.351785 8.606135 8.278896 8.827537 39 H 9.031824 7.174485 6.919852 7.059920 7.207084 40 H 7.100974 4.990138 4.576317 4.590880 4.797938 41 H 4.392401 3.862855 2.732500 3.840445 3.757394 42 H 5.333025 6.139607 5.431475 6.168910 6.103256 43 H 4.450205 5.054826 4.690714 5.112629 5.449399 44 H 2.654831 1.091861 2.191284 2.684096 4.146064 45 H 3.293334 1.092533 2.170737 2.847181 4.224128 46 H 6.175629 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800590 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211818 5.753251 10.334796 6.777228 27 C 4.871326 7.233312 6.581509 10.626099 7.424088 28 C 6.121984 8.517955 7.931629 11.975370 8.805235 29 C 6.565180 8.951710 8.557410 12.993809 9.577491 30 C 5.853058 8.155456 7.944943 12.765802 9.093026 31 C 4.509650 6.790826 6.584657 11.501691 7.752113 32 H 7.064425 8.521721 7.756486 10.193300 8.079538 33 H 5.514227 7.236781 7.077883 11.541426 8.081071 34 H 2.488368 4.249095 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897612 6.990266 42 H 7.629181 10.017764 9.635474 14.022761 10.651788 43 H 6.494490 8.698517 8.632655 13.637799 9.852161 44 H 3.084745 4.701783 4.655398 9.624150 5.808396 45 H 2.638944 3.937068 3.487875 7.937744 4.365932 46 H 2.766976 4.825595 4.180553 8.536398 5.059802 47 H 2.708564 4.544180 4.408536 9.406411 5.572399 48 H 3.437493 5.731138 5.398193 10.209323 6.506417 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072823 7.945258 6.722277 27 C 8.779721 9.701894 9.458162 8.216739 7.113581 28 C 10.160798 11.087896 10.827324 9.568473 8.485934 29 C 10.891722 11.916410 11.784730 10.585185 9.424407 30 C 10.338805 11.457867 11.486553 10.383864 9.140115 31 C 8.975863 10.114288 10.197468 9.143244 7.870937 32 H 9.061019 9.637434 9.322246 8.368449 7.706159 33 H 9.089332 10.146006 10.312733 9.439438 8.297415 34 H 5.212455 6.096703 5.912685 4.755951 3.562436 35 H 6.809655 8.078213 8.404131 7.535999 6.159029 36 H 2.898561 4.227075 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367149 9.176605 8.799596 7.502379 6.498117 42 H 11.971388 12.987703 12.831032 11.612761 10.471563 43 H 11.046831 12.216713 12.331114 11.278593 10.004510 44 H 6.798344 7.973095 8.295015 7.509532 6.250696 45 H 5.389908 6.443345 6.649801 5.852741 4.671707 46 H 6.402904 7.386543 7.277229 6.131814 4.910138 47 H 6.747116 7.899004 8.071530 7.124624 5.824910 48 H 7.806618 8.904871 8.910321 7.801070 6.525430 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393995 1.385128 32 H 5.123562 5.023116 5.582643 6.192691 6.266732 33 H 3.349699 4.190889 4.594487 4.329907 3.505494 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003105 4.067244 36 H 7.256180 8.303951 9.581465 9.978692 9.132868 37 H 8.384245 9.227665 10.590393 11.205996 10.530958 38 H 10.109961 10.736321 12.122936 12.919472 12.413289 39 H 8.162552 8.251723 9.556350 10.668229 10.607056 40 H 5.880370 6.153292 7.509240 8.503336 8.314527 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886481 4.169332 5.142513 5.207099 4.245515 45 H 3.452359 4.429750 5.663904 6.125357 5.460620 46 H 3.366953 3.676535 4.786202 5.527837 5.329523 47 H 4.011891 4.693170 5.619035 5.980391 5.465026 48 H 2.673081 3.129210 3.896203 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757230 0.000000 33 H 2.927154 4.162106 0.000000 34 H 4.428814 5.343007 5.237537 0.000000 35 H 2.810149 7.019528 4.429967 3.502280 0.000000 36 H 7.772064 9.374210 8.074699 5.289967 5.190198 37 H 9.150693 9.537920 9.184120 5.763887 6.831059 38 H 11.055701 10.491222 10.973455 7.134441 8.951999 39 H 9.438472 8.343315 9.794096 5.010615 8.070082 40 H 7.100613 7.114115 7.731237 2.713404 5.607697 41 H 3.368978 4.895051 4.883794 3.168808 4.475502 42 H 3.388161 6.865703 5.095629 6.928739 6.007457 43 H 2.136758 6.983741 3.771921 6.552545 4.550463 44 H 2.965230 5.171315 2.556056 3.554724 2.462535 45 H 4.145812 4.707149 3.725302 2.417711 3.245380 46 H 4.338606 7.418165 6.386859 2.590283 3.061165 47 H 4.487548 8.573832 6.703906 3.866605 2.511860 48 H 3.169498 7.583626 5.752461 3.683030 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926389 10.234427 7.432139 5.485978 42 H 11.039991 12.288498 13.995237 11.657794 9.532400 43 H 9.621753 11.153643 13.138339 11.556382 9.225887 44 H 5.560162 6.821104 8.793620 8.039176 5.806134 45 H 4.832515 5.591489 7.306739 6.366939 4.284130 46 H 5.849699 6.833034 8.404945 6.367753 4.052723 47 H 5.452444 6.920022 8.816344 7.554673 5.195021 48 H 6.739086 8.085733 9.890801 8.069289 5.696028 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632110 6.216052 4.705941 0.000000 45 H 4.472214 7.182799 6.133118 1.771176 0.000000 46 H 3.471083 6.488717 6.182403 4.678389 4.365540 47 H 4.830410 6.896399 6.074000 4.789836 4.920344 48 H 3.436945 5.176186 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417646 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8169690645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000004 0.000001 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 3.51D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 2349 2285. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000762 0.000000513 0.000001862 2 9 -0.000001099 0.000000717 0.000001505 3 9 -0.000003181 0.000000092 -0.000001116 4 8 -0.000000628 -0.000000016 -0.000000605 5 7 0.000000303 0.000000095 -0.000000303 6 7 0.000000561 -0.000000456 -0.000000935 7 7 -0.000000131 -0.000000221 -0.000000707 8 7 0.000000450 0.000000049 0.000000364 9 7 0.000003015 -0.000001177 -0.000002353 10 6 0.000000225 -0.000000613 -0.000001252 11 6 0.000000046 0.000000009 -0.000000238 12 6 0.000000183 -0.000000047 0.000000358 13 6 -0.000000550 0.000000149 0.000000267 14 6 -0.000000724 0.000000301 0.000000965 15 6 -0.000001424 0.000000494 0.000000824 16 6 -0.000000007 0.000000339 0.000000992 17 6 0.000001255 0.000000272 0.000001378 18 6 0.000001079 0.000000071 0.000000578 19 6 0.000002634 -0.000000844 -0.000001798 20 6 0.000001625 -0.000000226 -0.000000153 21 6 0.000002187 -0.000000252 0.000000313 22 6 0.000002971 -0.000000658 -0.000000404 23 6 0.000002394 -0.000000757 -0.000001311 24 6 0.000001453 -0.000000676 -0.000001174 25 6 0.000001336 -0.000000505 -0.000000780 26 6 -0.000001120 0.000000096 0.000000202 27 6 -0.000001907 0.000000215 -0.000000594 28 6 -0.000002610 0.000000152 -0.000000363 29 6 -0.000002572 0.000000319 0.000000085 30 6 -0.000002241 0.000000668 0.000000624 31 6 -0.000001562 0.000000450 0.000000892 32 1 0.000000379 -0.000000664 -0.000001874 33 1 -0.000000109 0.000000189 0.000000539 34 1 -0.000000271 -0.000000089 -0.000000468 35 1 -0.000000681 0.000000563 0.000001485 36 1 0.000001861 0.000000274 0.000001732 37 1 0.000002562 -0.000000109 0.000000728 38 1 0.000003248 -0.000000533 -0.000000312 39 1 0.000001204 -0.000000791 -0.000001987 40 1 0.000000525 -0.000000367 -0.000000941 41 1 -0.000001860 -0.000000046 -0.000000987 42 1 -0.000003321 0.000000510 0.000000094 43 1 -0.000002319 0.000000758 0.000001307 44 1 0.000000261 0.000000297 0.000000911 45 1 0.000000723 -0.000000030 0.000000223 46 1 -0.000001441 0.000000287 0.000000272 47 1 -0.000001468 0.000000642 0.000001323 48 1 -0.000002014 0.000000556 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000187 RMS 0.000000048 Search for a local minimum. Step number 49 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 49 DE= 1.32D-11 DEPred=-2.07D-12 R=-6.37D+00 Trust test=-6.37D+00 RLast= 2.35D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00229 0.00351 0.00458 0.00615 Eigenvalues --- 0.00793 0.00839 0.00951 0.01232 0.01619 Eigenvalues --- 0.01696 0.01823 0.01924 0.02027 0.02046 Eigenvalues --- 0.02100 0.02121 0.02127 0.02135 0.02174 Eigenvalues --- 0.02184 0.02206 0.02209 0.02216 0.02226 Eigenvalues --- 0.02234 0.02243 0.02266 0.02277 0.02414 Eigenvalues --- 0.02428 0.02519 0.03623 0.04312 0.04560 Eigenvalues --- 0.05005 0.05069 0.05261 0.05425 0.05575 Eigenvalues --- 0.05630 0.05862 0.06314 0.06918 0.06993 Eigenvalues --- 0.08126 0.08467 0.08622 0.09729 0.12342 Eigenvalues --- 0.14935 0.15558 0.15679 0.15878 0.15954 Eigenvalues --- 0.15989 0.15997 0.16000 0.16009 0.16026 Eigenvalues --- 0.16031 0.16057 0.16140 0.16666 0.17938 Eigenvalues --- 0.18641 0.19493 0.20495 0.22050 0.22232 Eigenvalues --- 0.22850 0.23080 0.23391 0.23662 0.23799 Eigenvalues --- 0.24356 0.24507 0.24874 0.24971 0.25109 Eigenvalues --- 0.25215 0.25393 0.25529 0.26215 0.26484 Eigenvalues --- 0.28999 0.29814 0.29948 0.30867 0.32568 Eigenvalues --- 0.33256 0.33745 0.34434 0.34506 0.34573 Eigenvalues --- 0.34651 0.34777 0.35027 0.35262 0.35394 Eigenvalues --- 0.35427 0.35448 0.35481 0.35524 0.35547 Eigenvalues --- 0.35845 0.35957 0.36391 0.36743 0.37499 Eigenvalues --- 0.39019 0.40922 0.41502 0.41850 0.42314 Eigenvalues --- 0.43146 0.45023 0.45199 0.45518 0.46097 Eigenvalues --- 0.46468 0.46704 0.46918 0.47148 0.47610 Eigenvalues --- 0.47988 0.48690 0.48849 0.51066 0.51255 Eigenvalues --- 0.52160 0.53214 0.54267 0.55411 0.58440 Eigenvalues --- 0.62685 0.67477 1.22829 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.82842578D-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= 1.68927168D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 -0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 -0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06183 0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 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D11 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D12 -3.03452 -0.00000 0.00000 -0.00000 -0.00000 -3.03452 D13 0.12497 0.00000 0.00000 0.00000 0.00000 0.12498 D14 -1.34261 -0.00000 0.00000 -0.00001 -0.00001 -1.34262 D15 2.80389 0.00000 0.00000 -0.00001 -0.00001 2.80388 D16 0.76579 -0.00000 0.00000 -0.00001 -0.00001 0.76578 D17 1.66666 -0.00000 0.00000 -0.00001 -0.00001 1.66665 D18 -0.47003 0.00000 0.00000 -0.00001 -0.00001 -0.47004 D19 -2.50813 -0.00000 0.00000 -0.00001 -0.00001 -2.50814 D20 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D24 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D25 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13129 D26 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D27 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D28 0.00890 0.00000 0.00000 0.00000 0.00000 0.00890 D29 -3.13980 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-3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.293267D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890927 8.120044 6.735567 2 9 0 -1.792290 10.948070 2.995951 3 9 0 2.395540 9.331946 -0.055774 4 8 0 1.184358 8.321259 4.471356 5 7 0 1.088257 11.290217 4.951494 6 7 0 2.380358 11.058409 5.302344 7 7 0 2.202675 12.983964 4.100517 8 7 0 -0.465263 7.306579 6.529042 9 7 0 3.545370 3.962392 12.095249 10 6 0 2.996085 12.105578 4.768828 11 6 0 1.008420 12.429725 4.233431 12 6 0 0.044440 10.326075 5.219837 13 6 0 0.057021 9.133086 4.227819 14 6 0 -1.258197 8.307036 4.409635 15 6 0 -1.273055 7.083618 3.494302 16 6 0 -1.414261 7.885437 5.841032 17 6 0 -2.157945 7.390889 8.100525 18 6 0 -0.863407 7.021896 7.818245 19 6 0 2.793424 4.484330 11.367634 20 6 0 0.071502 6.373064 8.738634 21 6 0 -0.238776 6.213865 10.098965 22 6 0 0.646701 5.595316 10.963373 23 6 0 1.877533 5.119694 10.482012 24 6 0 2.200564 5.275788 9.125385 25 6 0 1.305188 5.895240 8.269615 26 6 0 0.174638 9.632801 2.797733 27 6 0 1.247083 9.243679 1.993663 28 6 0 1.349125 9.725640 0.697486 29 6 0 0.418744 10.595249 0.149051 30 6 0 -0.651657 10.995787 0.941798 31 6 0 -0.751201 10.512505 2.236058 32 1 0 4.063579 12.240957 4.877314 33 1 0 0.069802 12.810139 3.853155 34 1 0 1.018966 7.872690 5.320256 35 1 0 -2.098634 8.958666 4.150991 36 1 0 -2.715098 7.262422 9.017292 37 1 0 -1.179702 6.586954 10.490858 38 1 0 0.397450 5.479962 12.012701 39 1 0 3.150565 4.908555 8.751942 40 1 0 1.553070 6.010465 7.220102 41 1 0 1.996150 8.568487 2.387286 42 1 0 0.533570 10.950595 -0.868306 43 1 0 -1.405624 11.680477 0.570733 44 1 0 -0.909615 10.855335 5.177135 45 1 0 0.183252 9.948513 6.235616 46 1 0 -0.412623 6.443316 3.702535 47 1 0 -2.183884 6.499849 3.644638 48 1 0 -1.230627 7.386448 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815544 0.000000 3 F 8.691245 5.427965 0.000000 4 O 4.666379 4.235256 4.794096 0.000000 5 N 5.391365 3.498394 5.533223 3.009067 0.000000 6 N 6.202787 4.768922 5.629417 3.100476 1.358807 7 N 7.519706 4.617864 5.536171 4.786993 2.198833 8 N 2.566754 5.244444 7.459632 2.825756 4.557571 9 N 9.350839 12.652570 13.334225 9.093835 10.524621 10 C 7.376276 5.235594 5.597363 4.206176 2.082784 11 C 6.327633 3.401563 5.469700 4.119108 1.349246 12 C 3.972454 2.950614 5.860719 2.424649 1.446074 13 C 4.000681 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042831 5.860044 2.443377 3.833905 15 C 3.767955 3.930897 5.578226 2.919807 5.039314 16 C 1.742348 4.197274 7.167935 2.969642 4.318147 17 C 1.712320 6.232489 9.540814 5.020702 5.971514 18 C 2.547344 6.287463 8.829340 4.133202 5.499620 19 C 8.184517 11.527957 12.415794 8.054177 9.507605 20 C 3.979976 7.575145 9.565446 4.821159 6.289246 21 C 4.688270 8.676343 10.944440 6.175468 7.350294 22 C 6.063284 9.903558 11.766156 7.061595 8.292741 23 C 6.765808 10.172447 11.360296 6.845326 8.323757 24 C 6.302722 9.256762 10.039129 5.653986 7.404860 25 C 4.991036 7.933284 9.072591 4.508541 6.337410 26 C 5.214658 2.374453 3.628418 2.353868 2.867127 27 C 6.393069 3.625923 2.350943 2.644571 3.600321 28 C 7.550787 4.079922 1.348103 4.030078 4.540103 29 C 7.775779 3.621877 2.354912 4.943634 4.898437 30 C 6.844851 2.350077 3.612330 4.793937 4.380828 31 C 5.527013 1.360522 4.067947 3.680286 3.370762 32 H 8.294587 6.285084 5.964902 4.880445 3.124412 33 H 6.250696 2.769383 5.725960 4.666311 2.133955 34 H 4.165520 4.771113 5.738125 0.974269 3.438064 35 H 2.830380 2.320710 6.167155 3.359607 4.029046 36 H 2.443911 7.119841 10.617065 6.082140 6.871634 37 H 4.402371 8.692999 11.469471 6.695595 7.612415 38 H 6.755117 10.770188 12.824906 8.097164 9.170437 39 H 7.132956 9.697370 9.884953 5.816866 7.708575 40 H 4.943097 7.308545 8.042410 3.609892 5.765276 41 H 6.556841 4.514993 2.590545 2.250216 3.848019 42 H 8.806706 4.510223 2.597531 5.987397 5.856031 43 H 7.272412 2.562735 4.511868 5.762570 5.055968 44 H 3.719694 2.354841 6.374017 3.362200 2.057067 45 H 3.611623 3.923941 6.697459 2.600535 2.065956 46 H 4.260597 4.763985 5.509524 2.582267 5.225418 47 H 3.560727 4.512296 6.533372 3.917404 5.946630 48 H 4.658809 3.647501 4.815336 3.288238 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866064 6.726687 0.000000 9 N 9.892131 12.128780 7.632262 0.000000 10 C 1.326771 1.359301 6.173304 10.967663 0.000000 11 C 2.214790 1.323288 5.804153 11.829624 2.083874 12 C 2.449415 3.602114 3.330341 10.001212 3.475952 13 C 3.203025 4.410135 2.984047 10.039975 4.215032 14 C 4.648233 5.826392 2.474175 10.050813 5.714618 15 C 5.693453 6.874756 3.148314 10.340965 6.713424 16 C 4.975648 6.488959 1.307299 8.894012 6.197609 17 C 6.471222 8.142331 2.311242 7.761457 7.739026 18 C 5.757188 7.666069 1.378989 6.862262 7.073786 19 C 8.954155 11.198382 6.480441 1.169301 10.083092 20 C 6.252309 8.352127 2.458021 5.398700 7.561366 21 C 7.303222 9.368901 3.740277 4.834670 8.578285 22 C 8.055942 10.203527 4.881412 3.514238 9.288461 23 C 7.896210 10.132913 5.088922 2.592983 9.093635 24 C 6.934456 9.201374 4.239309 3.514769 8.139931 25 C 6.051364 8.272658 2.855866 4.836299 7.326865 26 C 3.629137 4.128010 4.443360 11.399964 4.237971 27 C 3.940169 4.397922 5.220551 11.628248 4.353276 28 C 4.903512 4.788094 6.568934 12.959456 4.995238 29 C 5.533432 4.949995 7.231950 14.017211 5.501464 30 C 5.311440 4.698676 6.697932 13.837743 5.402204 31 C 4.416648 4.278983 5.365578 12.592384 4.795305 32 H 2.100548 2.149055 6.898312 10.995534 1.081499 33 H 3.241508 2.154194 6.142951 12.581507 3.146108 34 H 3.464465 5.386469 1.996142 8.220321 4.704298 35 H 5.078967 5.891250 3.324518 10.951199 6.020044 36 H 7.360301 9.005288 3.354861 7.717349 8.609484 37 H 7.719366 9.653945 4.089532 5.638147 8.979645 38 H 8.948736 11.053123 5.843913 3.495602 10.155067 39 H 7.093211 9.367308 4.875040 3.496970 8.227162 40 H 5.462961 7.667038 2.496226 5.650745 6.726175 41 H 3.852906 4.740701 4.980472 10.856368 4.379797 42 H 6.441985 5.622250 8.306460 15.031955 6.259013 43 H 6.091697 5.213278 7.450953 14.727377 6.097520 44 H 3.298611 3.921289 3.823450 10.734051 4.121203 45 H 2.632516 4.225006 2.736144 9.026227 3.836199 46 H 5.626652 7.055370 2.955864 9.605120 6.694586 47 H 6.660388 7.841777 3.453151 10.520259 7.714926 48 H 5.889605 6.772059 4.155996 11.298821 6.748028 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431183 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859377 3.902152 2.550975 1.528008 0.000000 16 C 5.394841 2.910396 2.514707 1.500332 2.483947 17 C 7.097193 4.665210 4.789486 3.907882 4.700504 18 C 6.752721 4.300409 4.265615 3.664160 4.343743 19 C 10.826467 8.915061 8.948508 8.913051 9.234821 20 C 7.606432 5.292349 5.288231 4.924285 5.460379 21 C 8.636950 6.387204 6.563513 6.147281 6.741497 22 C 9.598546 7.465320 7.630939 7.343946 7.854141 23 C 9.655913 7.626081 7.650915 7.540935 7.912729 24 C 8.748213 6.738514 6.592396 6.587093 6.858817 25 C 7.686244 5.524756 5.327071 5.223710 5.555465 26 C 3.252568 2.522730 1.519439 2.531581 3.013198 27 C 3.901847 3.609173 2.533759 3.604255 3.642647 28 C 4.464422 4.744932 3.805772 4.752958 4.655995 29 C 4.516102 5.091701 4.348001 5.118655 5.136579 30 C 3.955614 4.385736 3.843151 4.429804 4.712375 31 C 3.280472 3.093660 2.554042 3.137766 3.689550 32 H 3.127973 4.465151 5.112065 6.634437 7.549207 33 H 1.081818 2.835320 3.696113 4.727705 5.892800 34 H 4.684855 2.641757 1.925450 2.490655 3.034815 35 H 4.659273 2.757717 2.164064 1.094464 2.151424 36 H 7.965609 5.605505 5.841496 4.944116 5.710944 37 H 8.836358 6.577477 6.872985 6.320294 7.014783 38 H 10.449378 8.351791 8.606137 8.278896 8.827537 39 H 9.031816 7.174489 6.919853 7.059921 7.207086 40 H 7.100967 4.990141 4.576317 4.590880 4.797939 41 H 4.392381 3.862852 2.732500 3.840446 3.757396 42 H 5.333013 6.139605 5.431476 6.168914 6.103258 43 H 4.450207 5.054825 4.690715 5.112632 5.449399 44 H 2.654833 1.091862 2.191284 2.684100 4.146066 45 H 3.293335 1.092533 2.170737 2.847179 4.224127 46 H 6.175622 4.193677 2.780531 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800584 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229399 0.000000 21 C 4.722914 3.010376 2.498952 3.714169 1.404321 22 C 5.977508 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211821 5.753252 10.334796 6.777229 27 C 4.871326 7.233313 6.581508 10.626096 7.424087 28 C 6.121985 8.517956 7.931629 11.975366 8.805234 29 C 6.565183 8.951714 8.557412 12.993808 9.577492 30 C 5.853061 8.155462 7.944947 12.765803 9.093029 31 C 4.509653 6.790831 6.584661 11.501693 7.752116 32 H 7.064420 8.521714 7.756473 10.193273 8.079520 33 H 5.514235 7.236800 7.077894 11.541431 8.081080 34 H 2.488366 4.249093 3.241471 7.155450 3.851217 35 H 2.115756 4.249737 4.327311 9.799585 5.695727 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673829 3.409632 40 H 3.771260 4.056149 2.687029 4.590162 2.152315 41 H 4.901613 7.161308 6.329639 9.897608 6.990263 42 H 7.629184 10.017768 9.635476 14.022759 10.651788 43 H 6.494494 8.698524 8.632660 13.637801 9.852164 44 H 3.084756 4.701800 4.655412 9.624162 5.808409 45 H 2.638944 3.937071 3.487879 7.937752 4.365939 46 H 2.766977 4.825594 4.180554 8.536399 5.059803 47 H 2.708564 4.544177 4.408536 9.406412 5.572400 48 H 3.437493 5.731137 5.398193 10.209324 6.506417 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414927 2.789246 2.413244 1.384832 0.000000 26 C 8.072672 9.121503 9.072823 7.945258 6.722277 27 C 8.779720 9.701892 9.458160 8.216736 7.113578 28 C 10.160797 11.087894 10.827321 9.568469 8.485931 29 C 10.891724 11.916411 11.784729 10.585184 9.424406 30 C 10.338808 11.457870 11.486555 10.383865 9.140116 31 C 8.975867 10.114292 10.197470 9.143246 7.870939 32 H 9.061001 9.637412 9.322222 8.368424 7.706137 33 H 9.089346 10.146018 10.312739 9.439439 8.297417 34 H 5.212454 6.096703 5.912685 4.755952 3.562436 35 H 6.809655 8.078214 8.404132 7.536000 6.159030 36 H 2.898562 4.227075 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367146 9.176602 8.799592 7.502375 6.498113 42 H 11.971390 12.987703 12.831031 11.612759 10.471562 43 H 11.046836 12.216718 12.331116 11.278595 10.004512 44 H 6.798359 7.973109 8.295028 7.509543 6.250707 45 H 5.389914 6.443353 6.649808 5.852749 4.671714 46 H 6.402905 7.386544 7.277231 6.131816 4.910140 47 H 6.747116 7.899004 8.071531 7.124626 5.824911 48 H 7.806619 8.904872 8.910322 7.801071 6.525432 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386640 0.000000 29 C 2.828676 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393996 1.385128 32 H 5.123572 5.023123 5.582655 6.192708 6.266752 33 H 3.349684 4.190864 4.594458 4.329882 3.505478 34 H 3.189672 3.605256 4.991235 5.874857 5.631661 35 H 2.730116 3.991130 4.939836 5.003110 4.067250 36 H 7.256183 8.303952 9.581467 9.978697 9.132875 37 H 8.384247 9.227665 10.590394 11.205999 10.530963 38 H 10.109963 10.736320 12.122934 12.919473 12.413292 39 H 8.162551 8.251720 9.556346 10.668226 10.607056 40 H 5.880369 6.153289 7.509236 8.503334 8.314527 41 H 2.149217 1.082554 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886476 4.169325 5.142506 5.207092 4.245509 45 H 3.452359 4.429751 5.663904 6.125356 5.460619 46 H 3.366951 3.676534 4.786201 5.527836 5.329522 47 H 4.011891 4.693172 5.619038 5.980393 5.465027 48 H 2.673080 3.129213 3.896206 4.276422 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757246 0.000000 33 H 2.927143 4.162106 0.000000 34 H 4.428814 5.342998 5.237529 0.000000 35 H 2.810153 7.019533 4.429973 3.502278 0.000000 36 H 7.772070 9.374204 8.074723 5.289966 5.190199 37 H 9.150698 9.537904 9.184138 5.763886 6.831059 38 H 11.055705 10.491201 10.973470 7.134441 8.952000 39 H 9.438473 8.343288 9.794092 5.010616 8.070083 40 H 7.100614 7.114094 7.731234 2.713404 5.607697 41 H 3.368978 4.895052 4.883769 3.168806 4.475505 42 H 3.388161 6.865722 5.095603 6.928738 6.007463 43 H 2.136758 6.983763 3.771911 6.552545 4.550469 44 H 2.965225 5.171315 2.556059 3.554727 2.462538 45 H 4.145811 4.707146 3.725305 2.417714 3.245375 46 H 4.338605 7.418162 6.386850 2.590285 3.061165 47 H 4.487548 8.573832 6.703905 3.866605 2.511860 48 H 3.169495 7.583631 5.752451 3.683031 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237635 8.926386 10.234424 7.432134 5.485973 42 H 11.039996 12.288501 13.995238 11.657790 9.532398 43 H 9.621762 11.153649 13.138344 11.556382 9.225888 44 H 5.560180 6.821120 8.793635 8.039185 5.806143 45 H 4.832519 5.591494 7.306746 6.366947 4.284137 46 H 5.849698 6.833035 8.404946 6.367755 4.052725 47 H 5.452441 6.920021 8.816344 7.554675 5.195023 48 H 6.739084 8.085733 9.890802 8.069291 5.696030 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216044 4.705935 0.000000 45 H 4.472215 7.182798 6.133117 1.771177 0.000000 46 H 3.471083 6.488716 6.182402 4.678392 4.365543 47 H 4.830412 6.896402 6.074001 4.789840 4.920343 48 H 3.436950 5.176188 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417645 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8168351653 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000002 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2760. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3123 1565. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2760. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000623 0.000000505 0.000001875 2 9 -0.000000906 0.000000510 0.000001419 3 9 -0.000003034 0.000000033 -0.000001208 4 8 -0.000000640 -0.000000147 -0.000000425 5 7 0.000000147 -0.000000330 -0.000000102 6 7 0.000000197 -0.000000298 -0.000001084 7 7 0.000000254 -0.000000295 -0.000000782 8 7 0.000000376 0.000000061 0.000000416 9 7 0.000003136 -0.000001182 -0.000002165 10 6 0.000000357 -0.000000251 -0.000001303 11 6 0.000000012 -0.000000049 0.000000126 12 6 0.000000194 0.000000219 0.000000275 13 6 -0.000000658 0.000000174 0.000000153 14 6 -0.000000616 0.000000488 0.000000873 15 6 -0.000001470 0.000000454 0.000000848 16 6 0.000000147 0.000000303 0.000000985 17 6 0.000001464 0.000000243 0.000001388 18 6 0.000001136 -0.000000017 0.000000626 19 6 0.000002742 -0.000001068 -0.000001869 20 6 0.000001422 -0.000000214 0.000000095 21 6 0.000002393 -0.000000291 0.000000004 22 6 0.000002438 -0.000000374 -0.000000492 23 6 0.000002309 -0.000000707 -0.000001012 24 6 0.000001623 -0.000000650 -0.000001551 25 6 0.000000981 -0.000000331 -0.000000843 26 6 -0.000001661 0.000000433 0.000000171 27 6 -0.000001972 0.000000017 -0.000000354 28 6 -0.000002540 0.000000242 -0.000000674 29 6 -0.000002946 0.000000548 0.000000173 30 6 -0.000002187 0.000000471 0.000000982 31 6 -0.000001417 0.000000472 0.000000666 32 1 0.000000363 -0.000000678 -0.000001934 33 1 -0.000000140 0.000000174 0.000000497 34 1 -0.000000124 -0.000000169 -0.000000435 35 1 -0.000000688 0.000000610 0.000001469 36 1 0.000001884 0.000000312 0.000001668 37 1 0.000002674 -0.000000150 0.000000720 38 1 0.000003321 -0.000000569 -0.000000278 39 1 0.000001324 -0.000000844 -0.000001984 40 1 0.000000578 -0.000000386 -0.000000931 41 1 -0.000001747 -0.000000099 -0.000000963 42 1 -0.000003264 0.000000474 0.000000080 43 1 -0.000002253 0.000000712 0.000001303 44 1 0.000000317 0.000000216 0.000000965 45 1 0.000000757 -0.000000042 0.000000193 46 1 -0.000001441 0.000000297 0.000000269 47 1 -0.000001462 0.000000625 0.000001322 48 1 -0.000002002 0.000000549 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000243 RMS 0.000000061 Search for a local minimum. Step number 50 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 50 DE= 7.73D-12 DEPred=-2.29D-12 R=-3.37D+00 Trust test=-3.37D+00 RLast= 3.25D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00238 0.00352 0.00452 0.00616 Eigenvalues --- 0.00796 0.00840 0.00950 0.01233 0.01620 Eigenvalues --- 0.01697 0.01823 0.01925 0.02026 0.02046 Eigenvalues --- 0.02101 0.02121 0.02127 0.02135 0.02174 Eigenvalues --- 0.02184 0.02204 0.02207 0.02216 0.02225 Eigenvalues --- 0.02234 0.02243 0.02266 0.02278 0.02412 Eigenvalues --- 0.02422 0.02509 0.03612 0.04303 0.04560 Eigenvalues --- 0.05002 0.05072 0.05241 0.05425 0.05575 Eigenvalues --- 0.05629 0.05860 0.06320 0.06922 0.07001 Eigenvalues --- 0.08130 0.08482 0.08617 0.09726 0.12360 Eigenvalues --- 0.14919 0.15573 0.15667 0.15877 0.15953 Eigenvalues --- 0.15989 0.15997 0.16000 0.16009 0.16027 Eigenvalues --- 0.16032 0.16056 0.16139 0.16662 0.18031 Eigenvalues --- 0.18629 0.19504 0.20509 0.22050 0.22230 Eigenvalues --- 0.22855 0.23066 0.23388 0.23662 0.23800 Eigenvalues --- 0.24386 0.24514 0.24843 0.24970 0.25107 Eigenvalues --- 0.25185 0.25399 0.25535 0.26213 0.26443 Eigenvalues --- 0.28981 0.29809 0.29956 0.30867 0.32591 Eigenvalues --- 0.33262 0.33765 0.34436 0.34507 0.34572 Eigenvalues --- 0.34651 0.34788 0.35033 0.35265 0.35394 Eigenvalues --- 0.35434 0.35448 0.35486 0.35523 0.35548 Eigenvalues --- 0.35843 0.35955 0.36393 0.36798 0.37488 Eigenvalues --- 0.39060 0.41008 0.41498 0.41814 0.42318 Eigenvalues --- 0.43186 0.44973 0.45200 0.45516 0.46109 Eigenvalues --- 0.46468 0.46700 0.46918 0.47140 0.47614 Eigenvalues --- 0.47990 0.48696 0.48849 0.51041 0.51230 Eigenvalues --- 0.52144 0.53223 0.54281 0.55426 0.58461 Eigenvalues --- 0.62681 0.67533 1.22886 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-3.00698830D-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= 1.65800685D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001038 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65178 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 -0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 -0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000062 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.103824D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890923 8.120052 6.735565 2 9 0 -1.792281 10.948071 2.995959 3 9 0 2.395535 9.331941 -0.055782 4 8 0 1.184364 8.321252 4.471354 5 7 0 1.088257 11.290218 4.951495 6 7 0 2.380364 11.058412 5.302323 7 7 0 2.202656 12.983979 4.100521 8 7 0 -0.465262 7.306575 6.529040 9 7 0 3.545361 3.962390 12.095255 10 6 0 2.996079 12.105589 4.768810 11 6 0 1.008405 12.429734 4.233447 12 6 0 0.044448 10.326068 5.219840 13 6 0 0.057027 9.133083 4.227819 14 6 0 -1.258192 8.307034 4.409633 15 6 0 -1.273051 7.083615 3.494301 16 6 0 -1.414258 7.885437 5.841029 17 6 0 -2.157942 7.390897 8.100524 18 6 0 -0.863407 7.021897 7.818244 19 6 0 2.793417 4.484326 11.367637 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238778 6.213867 10.098965 22 6 0 0.646696 5.595317 10.963374 23 6 0 1.877528 5.119692 10.482013 24 6 0 2.200559 5.275783 9.125386 25 6 0 1.305186 5.895236 8.269615 26 6 0 0.174644 9.632800 2.797733 27 6 0 1.247085 9.243675 1.993659 28 6 0 1.349123 9.725637 0.697483 29 6 0 0.418743 10.595249 0.149052 30 6 0 -0.651655 10.995789 0.941803 31 6 0 -0.751195 10.512506 2.236062 32 1 0 4.063574 12.240971 4.877281 33 1 0 0.069780 12.810148 3.853187 34 1 0 1.018973 7.872682 5.320253 35 1 0 -2.098627 8.958666 4.150987 36 1 0 -2.715095 7.262435 9.017292 37 1 0 -1.179704 6.586959 10.490856 38 1 0 0.397445 5.479965 12.012701 39 1 0 3.150560 4.908548 8.751944 40 1 0 1.553068 6.010460 7.220103 41 1 0 1.996151 8.568481 2.387280 42 1 0 0.533566 10.950596 -0.868305 43 1 0 -1.405621 11.680481 0.570741 44 1 0 -0.909610 10.855323 5.177148 45 1 0 0.183269 9.948502 6.235616 46 1 0 -0.412620 6.443312 3.702536 47 1 0 -2.183881 6.499848 3.644637 48 1 0 -1.230620 7.386445 2.444907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815532 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666379 4.235255 4.794099 0.000000 5 N 5.391356 3.498383 5.533231 3.009075 0.000000 6 N 6.202790 4.768905 5.629406 3.100479 1.358807 7 N 7.519693 4.617846 5.536193 4.787009 2.198833 8 N 2.566754 5.244438 7.459634 2.825758 4.557574 9 N 9.350839 12.652563 13.334237 9.093837 10.524625 10 C 7.376274 5.235575 5.597362 4.206186 2.082784 11 C 6.327615 3.401551 5.469729 4.119124 1.349246 12 C 3.972446 2.950612 5.860724 2.424650 1.446074 13 C 4.000679 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042827 5.860041 2.443377 3.833904 15 C 3.767957 3.930898 5.578223 2.919806 5.039315 16 C 1.742348 4.197267 7.167934 2.969643 4.318146 17 C 1.712320 6.232478 9.540814 5.020702 5.971507 18 C 2.547344 6.287455 8.829343 4.133203 5.499619 19 C 8.184517 11.527950 12.415804 8.054178 9.507609 20 C 3.979976 7.575136 9.565450 4.821160 6.289246 21 C 4.688270 8.676333 10.944445 6.175469 7.350293 22 C 6.063283 9.903549 11.766163 7.061596 8.292741 23 C 6.765808 10.172439 11.360304 6.845327 8.323760 24 C 6.302722 9.256755 10.039138 5.653986 7.404865 25 C 4.991036 7.933278 9.072598 4.508541 6.337414 26 C 5.214654 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600328 28 C 7.550783 4.079922 1.348103 4.030080 4.540109 29 C 7.775772 3.621877 2.354912 4.943635 4.898437 30 C 6.844842 2.350077 3.612330 4.793938 4.380823 31 C 5.527005 1.360522 4.067947 3.680286 3.370756 32 H 8.294589 6.285062 5.964890 4.880453 3.124413 33 H 6.250669 2.769376 5.726002 4.666328 2.133955 34 H 4.165523 4.771112 5.738128 0.974269 3.438071 35 H 2.830379 2.320704 6.167149 3.359607 4.029041 36 H 2.443911 7.119828 10.617065 6.082140 6.871625 37 H 4.402370 8.692988 11.469474 6.695596 7.612412 38 H 6.755116 10.770178 12.824912 8.097165 9.170436 39 H 7.132956 9.697365 9.884964 5.816866 7.708581 40 H 4.943097 7.308539 8.042418 3.609892 5.765282 41 H 6.556841 4.514993 2.590546 2.250219 3.848028 42 H 8.806698 4.510223 2.597531 5.987399 5.856031 43 H 7.272402 2.562736 4.511868 5.762570 5.055961 44 H 3.719673 2.354845 6.374028 3.362200 2.057067 45 H 3.611625 3.923942 6.697459 2.600530 2.065955 46 H 4.260599 4.763986 5.509525 2.582266 5.225421 47 H 3.560731 4.512296 6.533368 3.917403 5.946630 48 H 4.658812 3.647506 4.815330 3.288236 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866076 6.726693 0.000000 9 N 9.892152 12.128797 7.632262 0.000000 10 C 1.326771 1.359301 6.173316 10.967689 0.000000 11 C 2.214789 1.323288 5.804153 11.829628 2.083874 12 C 2.449415 3.602114 3.330337 10.001206 3.475953 13 C 3.203021 4.410139 2.984046 10.039975 4.215032 14 C 4.648232 5.826391 2.474175 10.050813 5.714617 15 C 5.693451 6.874760 3.148313 10.340965 6.713424 16 C 4.975653 6.488957 1.307299 8.894012 6.197613 17 C 6.471230 8.142322 2.311242 7.761456 7.739029 18 C 5.757201 7.666070 1.378988 6.862262 7.073797 19 C 8.954176 11.198397 6.480441 1.169301 10.083117 20 C 6.252325 8.352132 2.458021 5.398700 7.561383 21 C 7.303239 9.368903 3.740277 4.834670 8.578301 22 C 8.055961 10.203533 4.881411 3.514237 9.288480 23 C 7.896229 10.132925 5.088922 2.592984 9.093658 24 C 6.934475 9.201389 4.239309 3.514771 8.139955 25 C 6.051381 8.272671 2.855866 4.836300 7.326885 26 C 3.629124 4.128013 4.443360 11.399965 4.237963 27 C 3.940158 4.397938 5.220552 11.628254 4.353274 28 C 4.903499 4.788108 6.568935 12.959464 4.995232 29 C 5.533415 4.949998 7.231949 14.017216 5.501450 30 C 5.311421 4.698669 6.697929 13.837743 5.402185 31 C 4.416631 4.278974 5.365576 12.592382 4.795288 32 H 2.100548 2.149055 6.898328 10.995572 1.081499 33 H 3.241508 2.154194 6.142945 12.581501 3.146108 34 H 3.464474 5.386484 1.996145 8.220321 4.704311 35 H 5.078963 5.891241 3.324518 10.951199 6.020038 36 H 7.360308 9.005275 3.354861 7.717348 8.609486 37 H 7.719382 9.653943 4.089531 5.638146 8.979658 38 H 8.948755 11.053127 5.843913 3.495601 10.155085 39 H 7.093230 9.367329 4.875040 3.496972 8.227188 40 H 5.462976 7.667054 2.496225 5.650747 6.726196 41 H 3.852901 4.740723 4.980476 10.856377 4.379803 42 H 6.441967 5.622254 8.306459 15.031961 6.258998 43 H 6.091677 5.213264 7.450949 14.727375 6.097497 44 H 3.298613 3.921288 3.823437 10.734035 4.121203 45 H 2.632520 4.225006 2.736141 9.026216 3.836202 46 H 5.626653 7.055379 2.955862 9.605120 6.694591 47 H 6.660387 7.841778 3.453149 10.520260 7.714926 48 H 5.889599 6.772062 4.155994 11.298821 6.748024 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431190 1.551605 0.000000 14 C 4.707989 2.535706 1.563718 0.000000 15 C 5.859382 3.902152 2.550975 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097177 4.665200 4.789483 3.907881 4.700505 18 C 6.752714 4.300401 4.265613 3.664160 4.343743 19 C 10.826470 8.915054 8.948507 8.913050 9.234820 20 C 7.606428 5.292342 5.288229 4.924284 5.460378 21 C 8.636942 6.387196 6.563511 6.147280 6.741496 22 C 9.598541 7.465312 7.630936 7.343945 7.854140 23 C 9.655914 7.626074 7.650914 7.540935 7.912728 24 C 8.748218 6.738508 6.592394 6.587092 6.858816 25 C 7.686247 5.524750 5.327069 5.223710 5.555464 26 C 3.252580 2.522731 1.519439 2.531579 3.013199 27 C 3.901870 3.609176 2.533759 3.604252 3.642645 28 C 4.464446 4.744936 3.805773 4.752955 4.655993 29 C 4.516118 5.091704 4.348000 5.118651 5.136577 30 C 3.955619 4.385737 3.843151 4.429800 4.712375 31 C 3.280473 3.093661 2.554041 3.137763 3.689551 32 H 3.127972 4.465151 5.112063 6.634436 7.549206 33 H 1.081818 2.835320 3.696123 4.727703 5.892807 34 H 4.684867 2.641758 1.925451 2.490657 3.034815 35 H 4.659266 2.757718 2.164063 1.094464 2.151425 36 H 7.965589 5.605494 5.841493 4.944115 5.710946 37 H 8.836346 6.577469 6.872983 6.320293 7.014782 38 H 10.449371 8.351783 8.606134 8.278895 8.827536 39 H 9.031826 7.174483 6.919852 7.059920 7.207084 40 H 7.100975 4.990135 4.576316 4.590879 4.797938 41 H 4.392408 3.862856 2.732501 3.840445 3.757393 42 H 5.333029 6.139608 5.431475 6.168909 6.103256 43 H 4.450205 5.054826 4.690714 5.112628 5.449399 44 H 2.654830 1.091861 2.191284 2.684095 4.146063 45 H 3.293333 1.092533 2.170737 2.847182 4.224128 46 H 6.175631 4.193676 2.780531 2.165280 1.092561 47 H 6.760247 4.699646 3.506522 2.169802 1.092244 48 H 5.800593 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211817 5.753251 10.334796 6.777228 27 C 4.871326 7.233311 6.581509 10.626101 7.424089 28 C 6.121984 8.517954 7.931629 11.975372 8.805236 29 C 6.565179 8.951708 8.557410 12.993811 9.577491 30 C 5.853057 8.155454 7.944942 12.765802 9.093026 31 C 4.509648 6.790824 6.584656 11.501691 7.752112 32 H 7.064427 8.521724 7.756490 10.193310 8.079544 33 H 5.514224 7.236774 7.077879 11.541425 8.081067 34 H 2.488369 4.249095 3.241473 7.155450 3.851219 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833420 2.704987 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161310 6.329642 9.897615 6.990267 42 H 7.629180 10.017763 9.635474 14.022763 10.651788 43 H 6.494488 8.698514 8.632653 13.637798 9.852159 44 H 3.084742 4.701777 4.655393 9.624146 5.808391 45 H 2.638945 3.937067 3.487873 7.937741 4.365930 46 H 2.766976 4.825595 4.180553 8.536398 5.059802 47 H 2.708564 4.544180 4.408536 9.406411 5.572399 48 H 3.437493 5.731138 5.398193 10.209323 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072823 7.945258 6.722277 27 C 8.779721 9.701895 9.458163 8.216740 7.113582 28 C 10.160799 11.087897 10.827326 9.568475 8.485935 29 C 10.891722 11.916410 11.784731 10.585186 9.424407 30 C 10.338804 11.457866 11.486553 10.383864 9.140115 31 C 8.975862 10.114287 10.197467 9.143244 7.870937 32 H 9.061027 9.637442 9.322255 8.368457 7.706166 33 H 9.089328 10.146003 10.312731 9.439437 8.297414 34 H 5.212455 6.096703 5.912685 4.755951 3.562436 35 H 6.809655 8.078213 8.404131 7.535999 6.159029 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367150 9.176607 8.799598 7.502381 6.498118 42 H 11.971388 12.987703 12.831033 11.612762 10.471564 43 H 11.046830 12.216712 12.331113 11.278593 10.004509 44 H 6.798339 7.973090 8.295011 7.509528 6.250691 45 H 5.389906 6.443343 6.649798 5.852737 4.671704 46 H 6.402903 7.386543 7.277229 6.131814 4.910138 47 H 6.747115 7.899004 8.071530 7.124624 5.824910 48 H 7.806618 8.904871 8.910321 7.801069 6.525430 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379456 2.719876 2.393995 1.385128 32 H 5.123559 5.023113 5.582639 6.192684 6.266726 33 H 3.349705 4.190898 4.594497 4.329916 3.505499 34 H 3.189673 3.605258 4.991237 5.874859 5.631662 35 H 2.730112 3.991125 4.939830 5.003103 4.067242 36 H 7.256179 8.303951 9.581464 9.978691 9.132866 37 H 8.384244 9.227665 10.590394 11.205996 10.530956 38 H 10.109961 10.736322 12.122937 12.919472 12.413288 39 H 8.162552 8.251725 9.556352 10.668231 10.607056 40 H 5.880370 6.153293 7.509241 8.503337 8.314526 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886483 4.169334 5.142516 5.207102 4.245517 45 H 3.452359 4.429750 5.663904 6.125357 5.460620 46 H 3.366954 3.676535 4.786203 5.527838 5.329524 47 H 4.011891 4.693169 5.619034 5.980390 5.465026 48 H 2.673081 3.129209 3.896202 4.276421 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757224 0.000000 33 H 2.927158 4.162106 0.000000 34 H 4.428814 5.343011 5.237540 0.000000 35 H 2.810147 7.019526 4.429965 3.502281 0.000000 36 H 7.772061 9.374213 8.074691 5.289968 5.190198 37 H 9.150692 9.537927 9.184114 5.763888 6.831059 38 H 11.055700 10.491231 10.973451 7.134441 8.951999 39 H 9.438472 8.343322 9.794096 5.010615 8.070082 40 H 7.100612 7.114121 7.731237 2.713403 5.607696 41 H 3.368978 4.895050 4.883803 3.168808 4.475501 42 H 3.388161 6.865696 5.095638 6.928739 6.007455 43 H 2.136758 6.983734 3.771924 6.552545 4.550461 44 H 2.965232 5.171316 2.556055 3.554723 2.462534 45 H 4.145812 4.707149 3.725301 2.417709 3.245382 46 H 4.338607 7.418166 6.386862 2.590283 3.061165 47 H 4.487548 8.573832 6.703907 3.866605 2.511861 48 H 3.169499 7.583624 5.752465 3.683030 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455370 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237637 8.926390 10.234429 7.432141 5.485979 42 H 11.039989 12.288498 13.995237 11.657796 9.532401 43 H 9.621750 11.153641 13.138337 11.556381 9.225887 44 H 5.560155 6.821099 8.793615 8.039172 5.806130 45 H 4.832514 5.591488 7.306737 6.366935 4.284126 46 H 5.849700 6.833034 8.404945 6.367753 4.052723 47 H 5.452445 6.920021 8.816344 7.554674 5.195021 48 H 6.739086 8.085732 9.890801 8.069289 5.696028 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632112 6.216055 4.705943 0.000000 45 H 4.472213 7.182799 6.133118 1.771176 0.000000 46 H 3.471083 6.488718 6.182404 4.678388 4.365540 47 H 4.830410 6.896399 6.074000 4.789835 4.920344 48 H 3.436944 5.176186 4.688483 4.427336 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8169961379 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000003 0.000000 0.000001 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1916. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 893 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1916. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3106 1683. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000742 0.000000543 0.000001876 2 9 -0.000000977 0.000000696 0.000001444 3 9 -0.000003074 0.000000044 -0.000001179 4 8 -0.000000627 0.000000009 -0.000000634 5 7 0.000000444 0.000000076 -0.000000273 6 7 0.000000376 -0.000000398 -0.000000985 7 7 0.000000046 -0.000000083 -0.000000678 8 7 0.000000367 0.000000098 0.000000344 9 7 0.000002986 -0.000001187 -0.000002406 10 6 0.000000236 -0.000000676 -0.000001271 11 6 -0.000000110 -0.000000242 -0.000000261 12 6 0.000000262 -0.000000052 0.000000366 13 6 -0.000000563 0.000000230 0.000000265 14 6 -0.000000766 0.000000259 0.000000983 15 6 -0.000001414 0.000000537 0.000000828 16 6 0.000000104 0.000000276 0.000000964 17 6 0.000001273 0.000000222 0.000001420 18 6 0.000001122 0.000000084 0.000000551 19 6 0.000002903 -0.000000965 -0.000001505 20 6 0.000001566 -0.000000220 -0.000000054 21 6 0.000002256 -0.000000249 0.000000183 22 6 0.000002685 -0.000000546 -0.000000322 23 6 0.000002249 -0.000000704 -0.000001383 24 6 0.000001580 -0.000000677 -0.000001457 25 6 0.000001201 -0.000000435 -0.000000797 26 6 -0.000001239 0.000000167 0.000000257 27 6 -0.000001871 0.000000192 -0.000000488 28 6 -0.000002707 0.000000222 -0.000000375 29 6 -0.000002648 0.000000367 0.000000074 30 6 -0.000002217 0.000000603 0.000000742 31 6 -0.000001600 0.000000465 0.000000894 32 1 0.000000371 -0.000000655 -0.000001863 33 1 -0.000000139 0.000000243 0.000000533 34 1 -0.000000308 -0.000000066 -0.000000495 35 1 -0.000000671 0.000000516 0.000001503 36 1 0.000001847 0.000000273 0.000001717 37 1 0.000002594 -0.000000129 0.000000749 38 1 0.000003298 -0.000000566 -0.000000279 39 1 0.000001241 -0.000000818 -0.000001957 40 1 0.000000562 -0.000000391 -0.000000916 41 1 -0.000001840 -0.000000064 -0.000000999 42 1 -0.000003296 0.000000498 0.000000083 43 1 -0.000002303 0.000000758 0.000001285 44 1 0.000000291 0.000000299 0.000000898 45 1 0.000000698 -0.000000017 0.000000190 46 1 -0.000001447 0.000000275 0.000000266 47 1 -0.000001465 0.000000643 0.000001320 48 1 -0.000002018 0.000000544 0.000000843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003298 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000203 RMS 0.000000053 Search for a local minimum. Step number 51 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 51 DE= -2.14D-11 DEPred=-4.10D-12 R= 5.21D+00 Trust test= 5.21D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00225 0.00351 0.00455 0.00610 Eigenvalues --- 0.00792 0.00838 0.00951 0.01232 0.01618 Eigenvalues --- 0.01696 0.01823 0.01925 0.02027 0.02046 Eigenvalues --- 0.02100 0.02121 0.02127 0.02135 0.02174 Eigenvalues --- 0.02184 0.02206 0.02208 0.02216 0.02225 Eigenvalues --- 0.02234 0.02243 0.02266 0.02279 0.02415 Eigenvalues --- 0.02423 0.02524 0.03618 0.04313 0.04564 Eigenvalues --- 0.05000 0.05074 0.05245 0.05420 0.05574 Eigenvalues --- 0.05630 0.05860 0.06314 0.06926 0.07004 Eigenvalues --- 0.08137 0.08466 0.08636 0.09726 0.12343 Eigenvalues --- 0.14924 0.15547 0.15674 0.15862 0.15952 Eigenvalues --- 0.15989 0.15997 0.16000 0.16008 0.16028 Eigenvalues --- 0.16032 0.16058 0.16138 0.16663 0.17958 Eigenvalues --- 0.18634 0.19498 0.20505 0.22049 0.22241 Eigenvalues --- 0.22852 0.23065 0.23394 0.23673 0.23799 Eigenvalues --- 0.24341 0.24501 0.24900 0.24972 0.25128 Eigenvalues --- 0.25230 0.25405 0.25545 0.26220 0.26503 Eigenvalues --- 0.29000 0.29819 0.29938 0.30877 0.32612 Eigenvalues --- 0.33263 0.33766 0.34436 0.34507 0.34573 Eigenvalues --- 0.34650 0.34783 0.35027 0.35263 0.35394 Eigenvalues --- 0.35431 0.35449 0.35483 0.35524 0.35556 Eigenvalues --- 0.35841 0.35957 0.36396 0.36756 0.37488 Eigenvalues --- 0.39028 0.40926 0.41487 0.41846 0.42316 Eigenvalues --- 0.43166 0.44999 0.45207 0.45525 0.46153 Eigenvalues --- 0.46461 0.46700 0.46918 0.47150 0.47618 Eigenvalues --- 0.47991 0.48697 0.48861 0.51068 0.51230 Eigenvalues --- 0.52161 0.53222 0.54290 0.55442 0.58448 Eigenvalues --- 0.62670 0.67555 1.22878 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-3.29089919D-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= 1.70950306D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11499 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.038352D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890931 8.120037 6.735566 2 9 0 -1.792293 10.948071 2.995948 3 9 0 2.395540 9.331948 -0.055773 4 8 0 1.184355 8.321261 4.471355 5 7 0 1.088258 11.290215 4.951495 6 7 0 2.380356 11.058405 5.302354 7 7 0 2.202687 12.983954 4.100517 8 7 0 -0.465264 7.306580 6.529042 9 7 0 3.545375 3.962399 12.095249 10 6 0 2.996090 12.105569 4.768838 11 6 0 1.008430 12.429719 4.233426 12 6 0 0.044438 10.326077 5.219835 13 6 0 0.057017 9.133088 4.227819 14 6 0 -1.258200 8.307037 4.409635 15 6 0 -1.273059 7.083619 3.494301 16 6 0 -1.414263 7.885436 5.841032 17 6 0 -2.157947 7.390882 8.100523 18 6 0 -0.863408 7.021894 7.818245 19 6 0 2.793429 4.484336 11.367635 20 6 0 0.071503 6.373065 8.738634 21 6 0 -0.238776 6.213863 10.098964 22 6 0 0.646702 5.595317 10.963373 23 6 0 1.877536 5.119698 10.482012 24 6 0 2.200567 5.275794 9.125385 25 6 0 1.305191 5.895244 8.269615 26 6 0 0.174635 9.632802 2.797732 27 6 0 1.247081 9.243681 1.993663 28 6 0 1.349124 9.725642 0.697487 29 6 0 0.418743 10.595250 0.149051 30 6 0 -0.651659 10.995788 0.941797 31 6 0 -0.751204 10.512506 2.236057 32 1 0 4.063584 12.240946 4.877331 33 1 0 0.069815 12.810135 3.853141 34 1 0 1.018963 7.872692 5.320255 35 1 0 -2.098637 8.958666 4.150992 36 1 0 -2.715101 7.262410 9.017290 37 1 0 -1.179704 6.586949 10.490856 38 1 0 0.397450 5.479961 12.012700 39 1 0 3.150570 4.908565 8.751943 40 1 0 1.553073 6.010471 7.220103 41 1 0 1.996148 8.568489 2.387287 42 1 0 0.533569 10.950597 -0.868306 43 1 0 -1.405626 11.680477 0.570731 44 1 0 -0.909615 10.855340 5.177129 45 1 0 0.183245 9.948516 6.235615 46 1 0 -0.412626 6.443318 3.702533 47 1 0 -2.183888 6.499850 3.644638 48 1 0 -1.230631 7.386451 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815550 0.000000 3 F 8.691247 5.427965 0.000000 4 O 4.666379 4.235256 4.794095 0.000000 5 N 5.391371 3.498400 5.533220 3.009062 0.000000 6 N 6.202787 4.768930 5.629424 3.100473 1.358807 7 N 7.519715 4.617874 5.536162 4.786986 2.198833 8 N 2.566753 5.244446 7.459631 2.825755 4.557568 9 N 9.350839 12.652573 13.334223 9.093836 10.524616 10 C 7.376280 5.235605 5.597365 4.206170 2.082784 11 C 6.327644 3.401571 5.469687 4.119100 1.349246 12 C 3.972460 2.950615 5.860717 2.424648 1.446074 13 C 4.000683 2.869080 4.884403 1.410413 2.498072 14 C 2.847934 3.042832 5.860045 2.443377 3.833906 15 C 3.767952 3.930897 5.578228 2.919807 5.039313 16 C 1.742348 4.197277 7.167935 2.969642 4.318148 17 C 1.712320 6.232494 9.540815 5.020703 5.971519 18 C 2.547344 6.287467 8.829340 4.133202 5.499620 19 C 8.184517 11.527960 12.415792 8.054178 9.507600 20 C 3.979976 7.575147 9.565445 4.821159 6.289243 21 C 4.688270 8.676346 10.944440 6.175468 7.350293 22 C 6.063283 9.903561 11.766155 7.061596 8.292739 23 C 6.765808 10.172449 11.360294 6.845326 8.323752 24 C 6.302722 9.256763 10.039127 5.653985 7.404853 25 C 4.991036 7.933286 9.072589 4.508540 6.337404 26 C 5.214661 2.374453 3.628419 2.353867 2.867127 27 C 6.393071 3.625923 2.350944 2.644570 3.600319 28 C 7.550790 4.079922 1.348103 4.030077 4.540102 29 C 7.775783 3.621876 2.354912 4.943633 4.898438 30 C 6.844855 2.350077 3.612330 4.793936 4.380831 31 C 5.527017 1.360522 4.067947 3.680286 3.370765 32 H 8.294589 6.285095 5.964910 4.880441 3.124412 33 H 6.250713 2.769388 5.725940 4.666302 2.133955 34 H 4.165519 4.771113 5.738124 0.974269 3.438059 35 H 2.830379 2.320712 6.167158 3.359607 4.029048 36 H 2.443911 7.119847 10.617066 6.082141 6.871640 37 H 4.402370 8.693003 11.469471 6.695596 7.612417 38 H 6.755116 10.770191 12.824905 8.097165 9.170435 39 H 7.132956 9.697371 9.884950 5.816866 7.708566 40 H 4.943097 7.308546 8.042408 3.609891 5.765269 41 H 6.556841 4.514993 2.590545 2.250215 3.848014 42 H 8.806710 4.510222 2.597532 5.987396 5.856031 43 H 7.272417 2.562735 4.511868 5.762570 5.055972 44 H 3.719707 2.354839 6.374013 3.362200 2.057068 45 H 3.611626 3.923939 6.697459 2.600537 2.065955 46 H 4.260595 4.763984 5.509523 2.582268 5.225416 47 H 3.560723 4.512296 6.533374 3.917404 5.946630 48 H 4.658807 3.647499 4.815339 3.288239 5.186482 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866056 6.726683 0.000000 9 N 9.892117 12.128768 7.632263 0.000000 10 C 1.326771 1.359301 6.173296 10.967645 0.000000 11 C 2.214789 1.323288 5.804152 11.829618 2.083874 12 C 2.449414 3.602114 3.330342 10.001214 3.475952 13 C 3.203026 4.410134 2.984047 10.039976 4.215032 14 C 4.648233 5.826393 2.474176 10.050814 5.714618 15 C 5.693454 6.874755 3.148316 10.340968 6.713423 16 C 4.975644 6.488960 1.307299 8.894013 6.197607 17 C 6.471219 8.142337 2.311242 7.761457 7.739025 18 C 5.757181 7.666068 1.378989 6.862262 7.073780 19 C 8.954141 11.198370 6.480442 1.169301 10.083075 20 C 6.252298 8.352121 2.458021 5.398700 7.561356 21 C 7.303212 9.368898 3.740277 4.834671 8.578276 22 C 8.055931 10.203521 4.881412 3.514238 9.288449 23 C 7.896196 10.132903 5.088923 2.592984 9.093620 24 C 6.934442 9.201361 4.239310 3.514769 8.139914 25 C 6.051351 8.272647 2.855867 4.836299 7.326849 26 C 3.629143 4.128010 4.443360 11.399964 4.237976 27 C 3.940174 4.397916 5.220550 11.628247 4.353278 28 C 4.903520 4.788088 6.568934 12.959455 4.995243 29 C 5.533442 4.949995 7.231950 14.017211 5.501473 30 C 5.311450 4.698682 6.697932 13.837744 5.402215 31 C 4.416657 4.278989 5.365579 12.592385 4.795315 32 H 2.100548 2.149055 6.898302 10.995509 1.081499 33 H 3.241508 2.154194 6.142953 12.581506 3.146108 34 H 3.464459 5.386461 1.996140 8.220322 4.704290 35 H 5.078968 5.891255 3.324517 10.951200 6.020048 36 H 7.360299 9.005296 3.354861 7.717348 8.609485 37 H 7.719359 9.653946 4.089531 5.638148 8.979639 38 H 8.948726 11.053119 5.843913 3.495603 10.155056 39 H 7.093196 9.367292 4.875041 3.496970 8.227142 40 H 5.462947 7.667025 2.496226 5.650745 6.726159 41 H 3.852910 4.740691 4.980471 10.856367 4.379795 42 H 6.441995 5.622251 8.306460 15.031954 6.259022 43 H 6.091707 5.213288 7.450955 14.727378 6.097533 44 H 3.298611 3.921290 3.823456 10.734056 4.121203 45 H 2.632514 4.225006 2.736144 9.026230 3.836198 46 H 5.626652 7.055366 2.955866 9.605124 6.694583 47 H 6.660388 7.841777 3.453153 10.520263 7.714926 48 H 5.889608 6.772058 4.155997 11.298825 6.748029 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431180 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859375 3.902152 2.550974 1.528008 0.000000 16 C 5.394844 2.910398 2.514708 1.500332 2.483947 17 C 7.097202 4.665216 4.789488 3.907882 4.700502 18 C 6.752724 4.300412 4.265616 3.664160 4.343744 19 C 10.826462 8.915062 8.948509 8.913052 9.234824 20 C 7.606431 5.292351 5.288231 4.924285 5.460381 21 C 8.636952 6.387207 6.563514 6.147281 6.741498 22 C 9.598546 7.465322 7.630940 7.343946 7.854142 23 C 9.655909 7.626082 7.650916 7.540936 7.912732 24 C 8.748206 6.738514 6.592396 6.587094 6.858820 25 C 7.686238 5.524757 5.327071 5.223711 5.555468 26 C 3.252564 2.522729 1.519439 2.531581 3.013197 27 C 3.901836 3.609171 2.533759 3.604256 3.642648 28 C 4.464411 4.744930 3.805772 4.752960 4.655995 29 C 4.516096 5.091700 4.348001 5.118656 5.136579 30 C 3.955613 4.385735 3.843151 4.429806 4.712375 31 C 3.280473 3.093660 2.554042 3.137767 3.689549 32 H 3.127972 4.465150 5.112066 6.634438 7.549208 33 H 1.081818 2.835320 3.696109 4.727706 5.892797 34 H 4.684848 2.641757 1.925449 2.490654 3.034816 35 H 4.659278 2.757717 2.164064 1.094464 2.151424 36 H 7.965621 5.605512 5.841498 4.944116 5.710941 37 H 8.836364 6.577481 6.872986 6.320293 7.014783 38 H 10.449380 8.351794 8.606138 8.278896 8.827538 39 H 9.031806 7.174488 6.919853 7.059922 7.207090 40 H 7.100959 4.990140 4.576317 4.590882 4.797943 41 H 4.392369 3.862850 2.732500 3.840446 3.757396 42 H 5.333007 6.139604 5.431476 6.168915 6.103258 43 H 4.450209 5.054825 4.690715 5.112634 5.449398 44 H 2.654834 1.091861 2.191283 2.684103 4.146068 45 H 3.293336 1.092533 2.170737 2.847177 4.224127 46 H 6.175617 4.193678 2.780531 2.165280 1.092561 47 H 6.760244 4.699647 3.506521 2.169802 1.092244 48 H 5.800581 4.238799 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391585 3.769268 2.450743 2.425945 23 C 6.326448 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153831 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753253 10.334797 6.777229 27 C 4.871327 7.233314 6.581508 10.626095 7.424086 28 C 6.121986 8.517958 7.931629 11.975365 8.805233 29 C 6.565184 8.951716 8.557413 12.993808 9.577493 30 C 5.853063 8.155465 7.944948 12.765803 9.093030 31 C 4.509654 6.790834 6.584663 11.501694 7.752118 32 H 7.064417 8.521710 7.756463 10.193250 8.079505 33 H 5.514241 7.236815 7.077901 11.541430 8.081084 34 H 2.488364 4.249093 3.241470 7.155451 3.851217 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178420 5.896321 4.631412 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901613 7.161308 6.329638 9.897606 6.990261 42 H 7.629185 10.017771 9.635477 14.022758 10.651789 43 H 6.494496 8.698528 8.632662 13.637802 9.852166 44 H 3.084763 4.701813 4.655421 9.624167 5.808417 45 H 2.638943 3.937075 3.487881 7.937755 4.365941 46 H 2.766977 4.825593 4.180555 8.536404 5.059805 47 H 2.708563 4.544175 4.408536 9.406415 5.572401 48 H 3.437493 5.731136 5.398194 10.209328 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414927 2.789246 2.413245 1.384832 0.000000 26 C 8.072673 9.121503 9.072824 7.945258 6.722276 27 C 8.779720 9.701892 9.458159 8.216734 7.113577 28 C 10.160797 11.087894 10.827320 9.568468 8.485930 29 C 10.891724 11.916411 11.784728 10.585183 9.424405 30 C 10.338810 11.457871 11.486555 10.383865 9.140116 31 C 8.975869 10.114293 10.197471 9.143246 7.870939 32 H 9.060987 9.637395 9.322200 8.368401 7.706118 33 H 9.089353 10.146024 10.312739 9.439436 8.297416 34 H 5.212454 6.096703 5.912686 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367145 9.176601 8.799591 7.502373 6.498111 42 H 11.971390 12.987704 12.831030 11.612758 10.471561 43 H 11.046838 12.216719 12.331117 11.278595 10.004512 44 H 6.798368 7.973117 8.295034 7.509548 6.250711 45 H 5.389917 6.443355 6.649811 5.852751 4.671716 46 H 6.402906 7.386547 7.277235 6.131820 4.910144 47 H 6.747116 7.899006 8.071534 7.124630 5.824914 48 H 7.806620 8.904873 8.910325 7.801075 6.525435 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393996 1.385128 32 H 5.123579 5.023129 5.582665 6.192722 6.266766 33 H 3.349674 4.190848 4.594440 4.329867 3.505468 34 H 3.189671 3.605255 4.991234 5.874857 5.631661 35 H 2.730117 3.991132 4.939839 5.003114 4.067253 36 H 7.256185 8.303954 9.581469 9.978700 9.132879 37 H 8.384248 9.227665 10.590394 11.206000 10.530965 38 H 10.109964 10.736320 12.122934 12.919474 12.413294 39 H 8.162551 8.251718 9.556344 10.668225 10.607055 40 H 5.880368 6.153287 7.509235 8.503333 8.314526 41 H 2.149217 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886473 4.169321 5.142501 5.207087 4.245504 45 H 3.452359 4.429751 5.663904 6.125356 5.460618 46 H 3.366950 3.676534 4.786201 5.527835 5.329520 47 H 4.011891 4.693173 5.619039 5.980394 5.465028 48 H 2.673079 3.129215 3.896207 4.276423 3.952451 31 32 33 34 35 31 C 0.000000 32 H 5.757258 0.000000 33 H 2.927138 4.162106 0.000000 34 H 4.428813 5.342990 5.237523 0.000000 35 H 2.810155 7.019537 4.429979 3.502277 0.000000 36 H 7.772074 9.374201 8.074741 5.289966 5.190198 37 H 9.150700 9.537893 9.184149 5.763886 6.831058 38 H 11.055707 10.491184 10.973477 7.134441 8.951999 39 H 9.438473 8.343262 9.794086 5.010617 8.070083 40 H 7.100614 7.114075 7.731229 2.713403 5.607698 41 H 3.368978 4.895053 4.883753 3.168805 4.475506 42 H 3.388161 6.865737 5.095588 6.928737 6.007467 43 H 2.136758 6.983780 3.771905 6.552545 4.550472 44 H 2.965221 5.171314 2.556061 3.554728 2.462540 45 H 4.145810 4.707144 3.725307 2.417716 3.245371 46 H 4.338603 7.418160 6.386846 2.590287 3.061165 47 H 4.487548 8.573833 6.703905 3.866606 2.511860 48 H 3.169493 7.583635 5.752446 3.683032 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237635 8.926386 10.234423 7.432132 5.485971 42 H 11.039999 12.288502 13.995239 11.657789 9.532397 43 H 9.621767 11.153652 13.138346 11.556381 9.225888 44 H 5.560194 6.821130 8.793643 8.039188 5.806146 45 H 4.832523 5.591497 7.306749 6.366949 4.284138 46 H 5.849696 6.833035 8.404948 6.367761 4.052731 47 H 5.452437 6.920020 8.816345 7.554680 5.195027 48 H 6.739082 8.085732 9.890803 8.069295 5.696034 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632101 6.216039 4.705930 0.000000 45 H 4.472216 7.182798 6.133116 1.771177 0.000000 46 H 3.471083 6.488715 6.182400 4.678395 4.365545 47 H 4.830413 6.896403 6.074001 4.789843 4.920342 48 H 3.436952 5.176189 4.688478 4.427333 4.788807 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8167365016 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000006 -0.000001 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 3586 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2440 2168. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 0.000000484 0.000001879 2 9 -0.000001069 0.000000514 0.000001517 3 9 -0.000003190 0.000000094 -0.000001099 4 8 -0.000000631 -0.000000232 -0.000000353 5 7 0.000000029 -0.000000292 -0.000000145 6 7 0.000000471 -0.000000398 -0.000000997 7 7 -0.000000051 -0.000000532 -0.000000806 8 7 0.000000496 -0.000000001 0.000000452 9 7 0.000003123 -0.000001125 -0.000002148 10 6 0.000000370 -0.000000161 -0.000001262 11 6 0.000000167 0.000000363 0.000000072 12 6 0.000000081 0.000000204 0.000000257 13 6 -0.000000595 0.000000066 0.000000187 14 6 -0.000000582 0.000000526 0.000000811 15 6 -0.000001483 0.000000415 0.000000844 16 6 0.000000063 0.000000377 0.000001020 17 6 0.000001458 0.000000306 0.000001344 18 6 0.000001093 -0.000000022 0.000000603 19 6 0.000002613 -0.000001075 -0.000002056 20 6 0.000001473 -0.000000231 0.000000018 21 6 0.000002378 -0.000000300 0.000000054 22 6 0.000002611 -0.000000442 -0.000000526 23 6 0.000002367 -0.000000681 -0.000001037 24 6 0.000001527 -0.000000631 -0.000001384 25 6 0.000001077 -0.000000405 -0.000000769 26 6 -0.000001525 0.000000362 0.000000112 27 6 -0.000001948 -0.000000015 -0.000000506 28 6 -0.000002423 0.000000155 -0.000000650 29 6 -0.000002888 0.000000519 0.000000179 30 6 -0.000002189 0.000000525 0.000000834 31 6 -0.000001422 0.000000503 0.000000654 32 1 0.000000379 -0.000000697 -0.000001942 33 1 -0.000000085 0.000000100 0.000000529 34 1 -0.000000076 -0.000000172 -0.000000422 35 1 -0.000000729 0.000000683 0.000001441 36 1 0.000001879 0.000000318 0.000001673 37 1 0.000002638 -0.000000131 0.000000736 38 1 0.000003317 -0.000000564 -0.000000279 39 1 0.000001286 -0.000000826 -0.000001971 40 1 0.000000572 -0.000000375 -0.000000945 41 1 -0.000001787 -0.000000051 -0.000000971 42 1 -0.000003268 0.000000472 0.000000083 43 1 -0.000002276 0.000000725 0.000001307 44 1 0.000000258 0.000000224 0.000000991 45 1 0.000000785 -0.000000071 0.000000248 46 1 -0.000001429 0.000000311 0.000000277 47 1 -0.000001463 0.000000627 0.000001330 48 1 -0.000001995 0.000000558 0.000000810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000269 RMS 0.000000071 Search for a local minimum. Step number 52 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 52 DE= 4.09D-12 DEPred=-7.04D-12 R=-5.81D-01 Trust test=-5.81D-01 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00244 0.00352 0.00445 0.00617 Eigenvalues --- 0.00798 0.00841 0.00949 0.01235 0.01620 Eigenvalues --- 0.01696 0.01823 0.01926 0.02025 0.02046 Eigenvalues --- 0.02102 0.02121 0.02127 0.02134 0.02173 Eigenvalues --- 0.02184 0.02200 0.02207 0.02216 0.02224 Eigenvalues --- 0.02234 0.02243 0.02266 0.02279 0.02404 Eigenvalues --- 0.02423 0.02507 0.03601 0.04300 0.04562 Eigenvalues --- 0.04996 0.05076 0.05226 0.05424 0.05575 Eigenvalues --- 0.05628 0.05859 0.06329 0.06931 0.07018 Eigenvalues --- 0.08132 0.08482 0.08619 0.09719 0.12371 Eigenvalues --- 0.14923 0.15579 0.15652 0.15867 0.15950 Eigenvalues --- 0.15989 0.15997 0.16000 0.16008 0.16027 Eigenvalues --- 0.16033 0.16058 0.16141 0.16657 0.18105 Eigenvalues --- 0.18638 0.19506 0.20526 0.22051 0.22229 Eigenvalues --- 0.22851 0.23067 0.23390 0.23678 0.23801 Eigenvalues --- 0.24385 0.24501 0.24844 0.24971 0.25115 Eigenvalues --- 0.25193 0.25408 0.25548 0.26212 0.26437 Eigenvalues --- 0.28954 0.29809 0.29955 0.30871 0.32642 Eigenvalues --- 0.33269 0.33791 0.34437 0.34508 0.34572 Eigenvalues --- 0.34650 0.34798 0.35032 0.35265 0.35394 Eigenvalues --- 0.35431 0.35449 0.35485 0.35523 0.35556 Eigenvalues --- 0.35848 0.35955 0.36400 0.36783 0.37476 Eigenvalues --- 0.39039 0.41037 0.41484 0.41863 0.42315 Eigenvalues --- 0.43200 0.44983 0.45202 0.45550 0.46062 Eigenvalues --- 0.46464 0.46700 0.46920 0.47145 0.47623 Eigenvalues --- 0.47993 0.48704 0.48845 0.51031 0.51264 Eigenvalues --- 0.52163 0.53230 0.54298 0.55437 0.58464 Eigenvalues --- 0.62680 0.67583 1.22929 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-6.38068827D-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= 1.63966080D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 -0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 -0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90181 A25 1.92784 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 -0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 -0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 -0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 -0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 -0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 -0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 -0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 -0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00001 -0.00001 3.14176 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00001 0.00001 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95885 D8 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01254 D11 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13624 D12 -3.03452 0.00000 0.00000 0.00000 0.00000 -3.03452 D13 0.12498 -0.00000 0.00000 -0.00000 -0.00000 0.12497 D14 -1.34262 0.00000 0.00000 0.00002 0.00002 -1.34260 D15 2.80388 -0.00000 0.00000 0.00002 0.00002 2.80390 D16 0.76578 0.00000 0.00000 0.00002 0.00002 0.76580 D17 1.66664 0.00000 0.00000 0.00002 0.00002 1.66667 D18 -0.47004 -0.00000 0.00000 0.00002 0.00002 -0.47002 D19 -2.50814 0.00000 0.00000 0.00002 0.00002 -2.50812 D20 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D21 3.12650 0.00000 0.00000 0.00000 0.00000 3.12651 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13341 D24 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D25 3.13129 0.00000 0.00000 0.00000 0.00000 3.13129 D26 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D27 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D28 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D29 -3.13980 -0.00000 0.00000 0.00000 0.00000 -3.13980 D30 1.22663 0.00000 0.00000 0.00002 0.00002 1.22665 D31 -2.94485 0.00000 0.00000 0.00002 0.00002 -2.94482 D32 -0.82572 -0.00000 0.00000 0.00002 0.00002 -0.82571 D33 -2.95255 0.00000 0.00000 0.00002 0.00002 -2.95252 D34 -0.84083 0.00000 0.00000 0.00002 0.00002 -0.84081 D35 1.27829 -0.00000 0.00000 0.00002 0.00002 1.27831 D36 -0.87183 0.00000 0.00000 0.00002 0.00002 -0.87181 D37 1.23988 0.00000 0.00000 0.00002 0.00002 1.23990 D38 -2.92418 -0.00000 0.00000 0.00002 0.00002 -2.92417 D39 -0.99559 -0.00000 0.00000 0.00001 0.00001 -0.99558 D40 1.14384 0.00000 0.00000 0.00001 0.00001 1.14385 D41 -3.08139 -0.00000 0.00000 0.00001 0.00001 -3.08138 D42 -3.10111 0.00000 0.00000 0.00001 0.00001 -3.10110 D43 -0.96168 0.00000 0.00000 0.00001 0.00001 -0.96167 D44 1.09628 0.00000 0.00000 0.00001 0.00001 1.09628 D45 1.06215 0.00000 0.00000 0.00001 0.00001 1.06216 D46 -3.08160 0.00000 0.00000 0.00001 0.00001 -3.08159 D47 -1.02365 -0.00000 0.00000 0.00001 0.00001 -1.02364 D48 0.02179 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0.00000 0.00000 0.00000 0.00000 -0.00589 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11499 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000129 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.400285D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890918 8.120062 6.735566 2 9 0 -1.792278 10.948070 2.995962 3 9 0 2.395534 9.331939 -0.055784 4 8 0 1.184367 8.321250 4.471354 5 7 0 1.088255 11.290220 4.951494 6 7 0 2.380366 11.058416 5.302311 7 7 0 2.202643 12.983989 4.100521 8 7 0 -0.465262 7.306574 6.529039 9 7 0 3.545355 3.962383 12.095256 10 6 0 2.996074 12.105598 4.768800 11 6 0 1.008395 12.429740 4.233453 12 6 0 0.044452 10.326066 5.219841 13 6 0 0.057031 9.133081 4.227819 14 6 0 -1.258189 8.307034 4.409632 15 6 0 -1.273048 7.083613 3.494302 16 6 0 -1.414256 7.885438 5.841029 17 6 0 -2.157939 7.390907 8.100526 18 6 0 -0.863406 7.021899 7.818245 19 6 0 2.793413 4.484319 11.367637 20 6 0 0.071499 6.373064 8.738635 21 6 0 -0.238780 6.213865 10.098965 22 6 0 0.646694 5.595314 10.963374 23 6 0 1.877525 5.119687 10.482013 24 6 0 2.200557 5.275779 9.125387 25 6 0 1.305184 5.895235 8.269616 26 6 0 0.174647 9.632798 2.797733 27 6 0 1.247087 9.243673 1.993658 28 6 0 1.349124 9.725635 0.697481 29 6 0 0.418744 10.595248 0.149052 30 6 0 -0.651653 10.995789 0.941805 31 6 0 -0.751192 10.512505 2.236064 32 1 0 4.063570 12.240981 4.877262 33 1 0 0.069766 12.810153 3.853201 34 1 0 1.018976 7.872679 5.320253 35 1 0 -2.098623 8.958666 4.150985 36 1 0 -2.715091 7.262450 9.017295 37 1 0 -1.179705 6.586958 10.490857 38 1 0 0.397442 5.479961 12.012701 39 1 0 3.150558 4.908544 8.751944 40 1 0 1.553067 6.010460 7.220104 41 1 0 1.996153 8.568479 2.387278 42 1 0 0.533566 10.950595 -0.868305 43 1 0 -1.405619 11.680481 0.570743 44 1 0 -0.909609 10.855317 5.177153 45 1 0 0.183277 9.948499 6.235617 46 1 0 -0.412618 6.443310 3.702539 47 1 0 -2.183879 6.499847 3.644637 48 1 0 -1.230615 7.386441 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815525 0.000000 3 F 8.691241 5.427965 0.000000 4 O 4.666378 4.235254 4.794100 0.000000 5 N 5.391349 3.498377 5.533234 3.009079 0.000000 6 N 6.202788 4.768897 5.629400 3.100481 1.358807 7 N 7.519682 4.617836 5.536203 4.787018 2.198833 8 N 2.566754 5.244435 7.459636 2.825759 4.557577 9 N 9.350839 12.652561 13.334242 9.093837 10.524632 10 C 7.376269 5.235565 5.597360 4.206192 2.082784 11 C 6.327601 3.401544 5.469743 4.119133 1.349246 12 C 3.972439 2.950611 5.860726 2.424650 1.446074 13 C 4.000676 2.869076 4.884404 1.410413 2.498075 14 C 2.847935 3.042825 5.860040 2.443377 3.833904 15 C 3.767960 3.930899 5.578223 2.919805 5.039316 16 C 1.742348 4.197263 7.167934 2.969644 4.318145 17 C 1.712320 6.232471 9.540814 5.020701 5.971501 18 C 2.547344 6.287450 8.829344 4.133203 5.499619 19 C 8.184518 11.527948 12.415808 8.054179 9.507615 20 C 3.979976 7.575133 9.565453 4.821161 6.289249 21 C 4.688270 8.676330 10.944447 6.175470 7.350296 22 C 6.063284 9.903546 11.766165 7.061596 8.292745 23 C 6.765809 10.172436 11.360307 6.845327 8.323765 24 C 6.302722 9.256752 10.039141 5.653986 7.404869 25 C 4.991036 7.933274 9.072601 4.508541 6.337417 26 C 5.214651 2.374453 3.628418 2.353869 2.867126 27 C 6.393065 3.625923 2.350944 2.644574 3.600330 28 C 7.550781 4.079922 1.348103 4.030081 4.540110 29 C 7.775768 3.621877 2.354912 4.943636 4.898436 30 C 6.844836 2.350077 3.612330 4.793938 4.380820 31 C 5.527000 1.360522 4.067947 3.680287 3.370752 32 H 8.294587 6.285051 5.964882 4.880458 3.124413 33 H 6.250651 2.769372 5.726023 4.666337 2.133955 34 H 4.165523 4.771111 5.738129 0.974269 3.438077 35 H 2.830379 2.320701 6.167146 3.359607 4.029039 36 H 2.443911 7.119820 10.617064 6.082139 6.871617 37 H 4.402371 8.692985 11.469477 6.695597 7.612415 38 H 6.755117 10.770175 12.824915 8.097166 9.170441 39 H 7.132956 9.697362 9.884967 5.816865 7.708587 40 H 4.943097 7.308536 8.042420 3.609891 5.765285 41 H 6.556840 4.514993 2.590546 2.250220 3.848033 42 H 8.806694 4.510223 2.597531 5.987400 5.856030 43 H 7.272395 2.562736 4.511868 5.762571 5.055956 44 H 3.719658 2.354847 6.374033 3.362200 2.057067 45 H 3.611622 3.923943 6.697459 2.600528 2.065956 46 H 4.260601 4.763987 5.509527 2.582265 5.225423 47 H 3.560736 4.512296 6.533367 3.917403 5.946630 48 H 4.658815 3.647509 4.815328 3.288234 5.186485 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866085 6.726698 0.000000 9 N 9.892168 12.128810 7.632262 0.000000 10 C 1.326771 1.359301 6.173324 10.967708 0.000000 11 C 2.214789 1.323288 5.804155 11.829634 2.083874 12 C 2.449415 3.602114 3.330336 10.001205 3.475953 13 C 3.203020 4.410142 2.984047 10.039975 4.215032 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693451 6.874762 3.148311 10.340962 6.713425 16 C 4.975656 6.488955 1.307299 8.894012 6.197615 17 C 6.471232 8.142315 2.311242 7.761457 7.739029 18 C 5.757208 7.666071 1.378988 6.862262 7.073804 19 C 8.954191 11.198409 6.480441 1.169301 10.083135 20 C 6.252336 8.352137 2.458020 5.398700 7.561394 21 C 7.303251 9.368909 3.740277 4.834670 8.578313 22 C 8.055974 10.203540 4.881411 3.514237 9.288494 23 C 7.896243 10.132936 5.088922 2.592984 9.093674 24 C 6.934488 9.201400 4.239308 3.514771 8.139970 25 C 6.051393 8.272679 2.855865 4.836301 7.326898 26 C 3.629117 4.128014 4.443360 11.399966 4.237958 27 C 3.940152 4.397945 5.220553 11.628257 4.353273 28 C 4.903491 4.788114 6.568936 12.959467 4.995228 29 C 5.533404 4.949998 7.231949 14.017218 5.501441 30 C 5.311410 4.698663 6.697928 13.837744 5.402174 31 C 4.416622 4.278969 5.365575 12.592382 4.795279 32 H 2.100548 2.149055 6.898338 10.995598 1.081499 33 H 3.241508 2.154194 6.142943 12.581503 3.146108 34 H 3.464480 5.386492 1.996147 8.220321 4.704319 35 H 5.078961 5.891236 3.324518 10.951200 6.020035 36 H 7.360309 9.005264 3.354861 7.717349 8.609483 37 H 7.719394 9.653946 4.089532 5.638145 8.979669 38 H 8.948770 11.053134 5.843913 3.495600 10.155100 39 H 7.093242 9.367342 4.875039 3.496973 8.227205 40 H 5.462985 7.667063 2.496224 5.650747 6.726208 41 H 3.852898 4.740735 4.980478 10.856380 4.379806 42 H 6.441956 5.622254 8.306459 15.031963 6.258988 43 H 6.091665 5.213254 7.450948 14.727375 6.097484 44 H 3.298613 3.921287 3.823431 10.734030 4.121203 45 H 2.632522 4.225006 2.736141 9.026213 3.836203 46 H 5.626654 7.055385 2.955858 9.605116 6.694595 47 H 6.660387 7.841779 3.453147 10.520257 7.714927 48 H 5.889595 6.772064 4.155992 11.298818 6.748023 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431193 1.551606 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859385 3.902152 2.550975 1.528008 0.000000 16 C 5.394832 2.910389 2.514706 1.500332 2.483947 17 C 7.097166 4.665193 4.789480 3.907881 4.700507 18 C 6.752711 4.300398 4.265613 3.664159 4.343742 19 C 10.826476 8.915054 8.948507 8.913050 9.234817 20 C 7.606429 5.292340 5.288228 4.924284 5.460377 21 C 8.636942 6.387195 6.563511 6.147280 6.741494 22 C 9.598543 7.465311 7.630936 7.343945 7.854137 23 C 9.655918 7.626073 7.650913 7.540934 7.912725 24 C 8.748223 6.738506 6.592393 6.587091 6.858812 25 C 7.686251 5.524747 5.327068 5.223708 5.555461 26 C 3.252585 2.522732 1.519439 2.531578 3.013200 27 C 3.901882 3.609178 2.533760 3.604252 3.642645 28 C 4.464457 4.744937 3.805773 4.752954 4.655993 29 C 4.516125 5.091705 4.348000 5.118649 5.136578 30 C 3.955620 4.385737 3.843150 4.429799 4.712376 31 C 3.280473 3.093661 2.554041 3.137762 3.689552 32 H 3.127972 4.465151 5.112062 6.634436 7.549206 33 H 1.081818 2.835319 3.696128 4.727702 5.892810 34 H 4.684875 2.641758 1.925451 2.490657 3.034814 35 H 4.659262 2.757718 2.164063 1.094464 2.151425 36 H 7.965575 5.605486 5.841490 4.944115 5.710948 37 H 8.836344 6.577468 6.872983 6.320294 7.014782 38 H 10.449373 8.351783 8.606135 8.278895 8.827534 39 H 9.031833 7.174482 6.919850 7.059919 7.207081 40 H 7.100979 4.990132 4.576314 4.590878 4.797935 41 H 4.392422 3.862857 2.732501 3.840444 3.757393 42 H 5.333036 6.139609 5.431475 6.168908 6.103257 43 H 4.450202 5.054826 4.690714 5.112627 5.449400 44 H 2.654829 1.091862 2.191284 2.684091 4.146062 45 H 3.293332 1.092533 2.170736 2.847183 4.224128 46 H 6.175637 4.193675 2.780532 2.165280 1.092561 47 H 6.760247 4.699646 3.506522 2.169802 1.092244 48 H 5.800597 4.238802 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590384 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153829 3.776089 2.485134 3.715272 1.403666 26 C 3.852211 6.211815 5.753250 10.334797 6.777228 27 C 4.871325 7.233310 6.581510 10.626103 7.424090 28 C 6.121983 8.517953 7.931630 11.975374 8.805237 29 C 6.565178 8.951705 8.557409 12.993812 9.577491 30 C 5.853054 8.155450 7.944940 12.765802 9.093024 31 C 4.509646 6.790819 6.584654 11.501690 7.752111 32 H 7.064430 8.521727 7.756500 10.193335 8.079559 33 H 5.514218 7.236758 7.077871 11.541426 8.081063 34 H 2.488371 4.249096 3.241474 7.155450 3.851220 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488402 1.080456 2.219082 6.601949 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178418 5.896322 4.631411 2.673830 3.409633 40 H 3.771259 4.056149 2.687029 4.590163 2.152315 41 H 4.901615 7.161310 6.329644 9.897618 6.990270 42 H 7.629178 10.017760 9.635473 14.022764 10.651788 43 H 6.494485 8.698509 8.632651 13.637798 9.852157 44 H 3.084733 4.701763 4.655383 9.624140 5.808383 45 H 2.638945 3.937062 3.487871 7.937739 4.365928 46 H 2.766976 4.825596 4.180551 8.536393 5.059799 47 H 2.708564 4.544184 4.408536 9.406408 5.572398 48 H 3.437494 5.731140 5.398192 10.209319 6.506414 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072823 7.945258 6.722276 27 C 8.779723 9.701896 9.458165 8.216741 7.113583 28 C 10.160800 11.087899 10.827328 9.568476 8.485937 29 C 10.891722 11.916411 11.784731 10.585187 9.424408 30 C 10.338803 11.457865 11.486553 10.383864 9.140114 31 C 8.975861 10.114286 10.197466 9.143243 7.870935 32 H 9.061044 9.637463 9.322278 8.368477 7.706183 33 H 9.089322 10.145999 10.312730 9.439438 8.297413 34 H 5.212457 6.096704 5.912685 4.755950 3.562435 35 H 6.809656 8.078214 8.404131 7.535998 6.159029 36 H 2.898561 4.227075 5.275315 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084676 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367153 9.176610 8.799601 7.502383 6.498121 42 H 11.971388 12.987704 12.831034 11.612763 10.471565 43 H 11.046828 12.216710 12.331112 11.278592 10.004507 44 H 6.798332 7.973083 8.295005 7.509522 6.250684 45 H 5.389905 6.443342 6.649795 5.852734 4.671700 46 H 6.402900 7.386539 7.277225 6.131809 4.910134 47 H 6.747114 7.899002 8.071527 7.124622 5.824907 48 H 7.806616 8.904868 8.910318 7.801066 6.525427 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123552 5.023108 5.582630 6.192670 6.266711 33 H 3.349716 4.190915 4.594516 4.329932 3.505509 34 H 3.189673 3.605259 4.991238 5.874860 5.631663 35 H 2.730110 3.991123 4.939827 5.003099 4.067239 36 H 7.256176 8.303949 9.581463 9.978687 9.132861 37 H 8.384245 9.227667 10.590395 11.205996 10.530956 38 H 10.109962 10.736324 12.122939 12.919473 12.413287 39 H 8.162552 8.251726 9.556354 10.668232 10.607056 40 H 5.880369 6.153294 7.509242 8.503337 8.314525 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886486 4.169338 5.142521 5.207106 4.245521 45 H 3.452359 4.429750 5.663904 6.125357 5.460620 46 H 3.366956 3.676537 4.786206 5.527841 5.329527 47 H 4.011891 4.693169 5.619034 5.980390 5.465026 48 H 2.673082 3.129208 3.896201 4.276421 3.952456 31 32 33 34 35 31 C 0.000000 32 H 5.757212 0.000000 33 H 2.927164 4.162106 0.000000 34 H 4.428814 5.343020 5.237546 0.000000 35 H 2.810144 7.019523 4.429960 3.502282 0.000000 36 H 7.772056 9.374214 8.074671 5.289968 5.190198 37 H 9.150691 9.537943 9.184106 5.763890 6.831060 38 H 11.055700 10.491252 10.973446 7.134442 8.952000 39 H 9.438471 8.343344 9.794099 5.010613 8.070081 40 H 7.100611 7.114136 7.731238 2.713401 5.607695 41 H 3.368978 4.895050 4.883820 3.168809 4.475500 42 H 3.388160 6.865681 5.095654 6.928740 6.007451 43 H 2.136758 6.983717 3.771930 6.552546 4.550457 44 H 2.965236 5.171316 2.556053 3.554722 2.462532 45 H 4.145812 4.707151 3.725299 2.417708 3.245386 46 H 4.338609 7.418169 6.386868 2.590281 3.061165 47 H 4.487548 8.573832 6.703907 3.866605 2.511861 48 H 3.169501 7.583621 5.752472 3.683028 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673070 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472394 0.000000 41 H 8.237637 8.926393 10.234432 7.432143 5.485981 42 H 11.039985 12.288498 13.995238 11.657797 9.532401 43 H 9.621744 11.153639 13.138336 11.556381 9.225885 44 H 5.560139 6.821091 8.793608 8.039166 5.806123 45 H 4.832508 5.591488 7.306736 6.366930 4.284120 46 H 5.849701 6.833031 8.404941 6.367748 4.052719 47 H 5.452449 6.920020 8.816342 7.554670 5.195019 48 H 6.739088 8.085732 9.890799 8.069285 5.696025 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632115 6.216060 4.705947 0.000000 45 H 4.472212 7.182799 6.133119 1.771176 0.000000 46 H 3.471085 6.488721 6.182407 4.678386 4.365538 47 H 4.830409 6.896398 6.074000 4.789831 4.920345 48 H 3.436941 5.176187 4.688486 4.427337 4.788810 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417649 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8170723617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000012 0.000002 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 759. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 893 637. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2753 403. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.59D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000825 0.000000558 0.000001924 2 9 -0.000000893 0.000000758 0.000001392 3 9 -0.000002967 0.000000002 -0.000001252 4 8 -0.000000595 0.000000106 -0.000000787 5 7 0.000000441 0.000000051 -0.000000202 6 7 0.000000292 -0.000000369 -0.000000992 7 7 0.000000305 0.000000018 -0.000000520 8 7 0.000000401 0.000000094 0.000000376 9 7 0.000003049 -0.000001295 -0.000002404 10 6 0.000000152 -0.000000603 -0.000001451 11 6 -0.000000089 -0.000000496 -0.000000427 12 6 0.000000256 -0.000000176 0.000000361 13 6 -0.000000540 0.000000398 0.000000304 14 6 -0.000000852 0.000000114 0.000000968 15 6 -0.000001397 0.000000617 0.000000843 16 6 0.000000036 0.000000247 0.000000920 17 6 0.000001267 0.000000136 0.000001437 18 6 0.000001049 0.000000153 0.000000580 19 6 0.000002710 -0.000000703 -0.000001577 20 6 0.000001571 -0.000000207 -0.000000026 21 6 0.000002245 -0.000000234 0.000000216 22 6 0.000002783 -0.000000611 -0.000000304 23 6 0.000002281 -0.000000794 -0.000001328 24 6 0.000001620 -0.000000724 -0.000001394 25 6 0.000001212 -0.000000431 -0.000000833 26 6 -0.000001292 0.000000170 0.000000376 27 6 -0.000001814 0.000000252 -0.000000463 28 6 -0.000002880 0.000000321 -0.000000354 29 6 -0.000002610 0.000000329 0.000000086 30 6 -0.000002186 0.000000582 0.000000762 31 6 -0.000001637 0.000000441 0.000000887 32 1 0.000000312 -0.000000669 -0.000001842 33 1 -0.000000207 0.000000301 0.000000556 34 1 -0.000000409 -0.000000053 -0.000000479 35 1 -0.000000634 0.000000464 0.000001532 36 1 0.000001856 0.000000263 0.000001698 37 1 0.000002595 -0.000000131 0.000000734 38 1 0.000003280 -0.000000550 -0.000000320 39 1 0.000001227 -0.000000812 -0.000001977 40 1 0.000000561 -0.000000398 -0.000000916 41 1 -0.000001819 -0.000000109 -0.000000987 42 1 -0.000003310 0.000000498 0.000000102 43 1 -0.000002294 0.000000752 0.000001288 44 1 0.000000356 0.000000303 0.000000872 45 1 0.000000684 -0.000000001 0.000000187 46 1 -0.000001444 0.000000255 0.000000267 47 1 -0.000001465 0.000000645 0.000001316 48 1 -0.000002029 0.000000538 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000381 RMS 0.000000090 Search for a local minimum. Step number 53 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 53 DE= 4.68D-11 DEPred=-1.40D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 9.42D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00181 0.00278 0.00310 0.00397 0.00571 Eigenvalues --- 0.00801 0.00847 0.00960 0.01241 0.01619 Eigenvalues --- 0.01695 0.01823 0.01925 0.02025 0.02046 Eigenvalues --- 0.02105 0.02120 0.02127 0.02135 0.02174 Eigenvalues --- 0.02184 0.02207 0.02210 0.02216 0.02223 Eigenvalues --- 0.02233 0.02243 0.02266 0.02276 0.02418 Eigenvalues --- 0.02432 0.02545 0.03680 0.04354 0.04575 Eigenvalues --- 0.04989 0.05078 0.05325 0.05433 0.05586 Eigenvalues --- 0.05636 0.05863 0.06393 0.06964 0.06986 Eigenvalues --- 0.08219 0.08470 0.08632 0.09768 0.12389 Eigenvalues --- 0.14928 0.15575 0.15763 0.15839 0.15945 Eigenvalues --- 0.15992 0.15998 0.16000 0.16008 0.16028 Eigenvalues --- 0.16036 0.16069 0.16130 0.16804 0.18128 Eigenvalues --- 0.18596 0.19488 0.20495 0.22048 0.22253 Eigenvalues --- 0.22864 0.23063 0.23413 0.23709 0.23814 Eigenvalues --- 0.24336 0.24500 0.24969 0.24978 0.25172 Eigenvalues --- 0.25361 0.25403 0.25545 0.26225 0.27313 Eigenvalues --- 0.29219 0.29884 0.30295 0.31043 0.32653 Eigenvalues --- 0.33289 0.34002 0.34438 0.34507 0.34594 Eigenvalues --- 0.34650 0.34800 0.35040 0.35261 0.35394 Eigenvalues --- 0.35430 0.35449 0.35483 0.35526 0.35561 Eigenvalues --- 0.35831 0.35956 0.36423 0.36784 0.37605 Eigenvalues --- 0.38986 0.40923 0.41483 0.41855 0.42317 Eigenvalues --- 0.43162 0.45061 0.45215 0.45582 0.46093 Eigenvalues --- 0.46461 0.46706 0.46920 0.47131 0.47647 Eigenvalues --- 0.47999 0.48757 0.48863 0.51115 0.51571 Eigenvalues --- 0.52180 0.53216 0.54371 0.55586 0.58459 Eigenvalues --- 0.62691 0.67724 1.22894 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-9.30871241D-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= 1.81242781D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001610 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54754 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90181 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 -0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88872 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 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2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05464 A83 2.15134 -0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 0.00000 0.00000 0.00000 0.00000 3.04151 D10 -0.01254 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00589 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.268431D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890927 8.120045 6.735566 2 9 0 -1.792288 10.948072 2.995953 3 9 0 2.395536 9.331945 -0.055778 4 8 0 1.184358 8.321256 4.471353 5 7 0 1.088259 11.290214 4.951494 6 7 0 2.380361 11.058406 5.302341 7 7 0 2.202675 12.983964 4.100520 8 7 0 -0.465263 7.306578 6.529041 9 7 0 3.545370 3.962396 12.095252 10 6 0 2.996087 12.105577 4.768827 11 6 0 1.008421 12.429724 4.233435 12 6 0 0.044443 10.326072 5.219837 13 6 0 0.057021 9.133085 4.227818 14 6 0 -1.258197 8.307035 4.409634 15 6 0 -1.273057 7.083617 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157945 7.390889 8.100524 18 6 0 -0.863408 7.021896 7.818245 19 6 0 2.793424 4.484333 11.367637 20 6 0 0.071502 6.373065 8.738635 21 6 0 -0.238779 6.213861 10.098964 22 6 0 0.646698 5.595313 10.963373 23 6 0 1.877533 5.119697 10.482013 24 6 0 2.200566 5.275795 9.125387 25 6 0 1.305191 5.895246 8.269617 26 6 0 0.174638 9.632801 2.797732 27 6 0 1.247082 9.243678 1.993660 28 6 0 1.349123 9.725640 0.697484 29 6 0 0.418743 10.595251 0.149051 30 6 0 -0.651657 10.995790 0.941800 31 6 0 -0.751200 10.512507 2.236059 32 1 0 4.063581 12.240955 4.877311 33 1 0 0.069802 12.810138 3.853160 34 1 0 1.018966 7.872687 5.320253 35 1 0 -2.098633 8.958666 4.150990 36 1 0 -2.715098 7.262423 9.017291 37 1 0 -1.179708 6.586945 10.490855 38 1 0 0.397445 5.479956 12.012699 39 1 0 3.150570 4.908567 8.751946 40 1 0 1.553074 6.010475 7.220105 41 1 0 1.996148 8.568485 2.387282 42 1 0 0.533567 10.950598 -0.868306 43 1 0 -1.405623 11.680481 0.570736 44 1 0 -0.909612 10.855332 5.177136 45 1 0 0.183256 9.948508 6.235615 46 1 0 -0.412626 6.443313 3.702535 47 1 0 -2.183887 6.499850 3.644638 48 1 0 -1.230627 7.386447 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815543 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666379 4.235256 4.794096 0.000000 5 N 5.391364 3.498392 5.533224 3.009067 0.000000 6 N 6.202788 4.768919 5.629417 3.100477 1.358807 7 N 7.519705 4.617862 5.536177 4.786996 2.198833 8 N 2.566754 5.244443 7.459634 2.825757 4.557570 9 N 9.350839 12.652568 13.334230 9.093837 10.524618 10 C 7.376277 5.235592 5.597366 4.206178 2.082784 11 C 6.327631 3.401561 5.469705 4.119110 1.349246 12 C 3.972454 2.950614 5.860720 2.424649 1.446074 13 C 4.000681 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042831 5.860044 2.443376 3.833905 15 C 3.767955 3.930899 5.578227 2.919806 5.039314 16 C 1.742348 4.197274 7.167935 2.969642 4.318147 17 C 1.712320 6.232487 9.540816 5.020703 5.971513 18 C 2.547344 6.287462 8.829342 4.133203 5.499619 19 C 8.184518 11.527956 12.415799 8.054179 9.507602 20 C 3.979976 7.575143 9.565449 4.821161 6.289244 21 C 4.688270 8.676342 10.944444 6.175471 7.350296 22 C 6.063283 9.903557 11.766161 7.061598 8.292741 23 C 6.765808 10.172445 11.360300 6.845328 8.323754 24 C 6.302722 9.256758 10.039132 5.653985 7.404854 25 C 4.991036 7.933281 9.072594 4.508540 6.337404 26 C 5.214658 2.374453 3.628419 2.353868 2.867126 27 C 6.393069 3.625923 2.350944 2.644572 3.600322 28 C 7.550787 4.079922 1.348103 4.030078 4.540104 29 C 7.775779 3.621877 2.354912 4.943634 4.898437 30 C 6.844850 2.350077 3.612330 4.793937 4.380826 31 C 5.527012 1.360522 4.067947 3.680286 3.370760 32 H 8.294588 6.285081 5.964905 4.880448 3.124412 33 H 6.250693 2.769381 5.725964 4.666312 2.133955 34 H 4.165521 4.771112 5.738126 0.974269 3.438063 35 H 2.830379 2.320710 6.167155 3.359607 4.029045 36 H 2.443911 7.119839 10.617066 6.082141 6.871633 37 H 4.402370 8.693000 11.469476 6.695599 7.612420 38 H 6.755116 10.770187 12.824911 8.097168 9.170439 39 H 7.132956 9.697366 9.884956 5.816864 7.708566 40 H 4.943097 7.308541 8.042412 3.609889 5.765266 41 H 6.556841 4.514993 2.590546 2.250216 3.848020 42 H 8.806705 4.510222 2.597531 5.987397 5.856030 43 H 7.272411 2.562735 4.511868 5.762570 5.055966 44 H 3.719692 2.354841 6.374019 3.362200 2.057067 45 H 3.611624 3.923940 6.697459 2.600534 2.065956 46 H 4.260596 4.763987 5.509527 2.582268 5.225419 47 H 3.560726 4.512297 6.533373 3.917404 5.946630 48 H 4.658809 3.647504 4.815336 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866065 6.726687 0.000000 9 N 9.892130 12.128778 7.632262 0.000000 10 C 1.326771 1.359301 6.173304 10.967662 0.000000 11 C 2.214789 1.323288 5.804152 11.829620 2.083874 12 C 2.449415 3.602114 3.330339 10.001209 3.475952 13 C 3.203025 4.410137 2.984047 10.039976 4.215033 14 C 4.648233 5.826392 2.474176 10.050814 5.714618 15 C 5.693454 6.874759 3.148315 10.340967 6.713425 16 C 4.975648 6.488958 1.307299 8.894013 6.197609 17 C 6.471223 8.142329 2.311242 7.761457 7.739026 18 C 5.757189 7.666068 1.378989 6.862262 7.073787 19 C 8.954154 11.198379 6.480441 1.169301 10.083091 20 C 6.252309 8.352125 2.458021 5.398700 7.561366 21 C 7.303226 9.368902 3.740278 4.834671 8.578289 22 C 8.055945 10.203527 4.881412 3.514238 9.288464 23 C 7.896209 10.132910 5.088922 2.592984 9.093634 24 C 6.934451 9.201368 4.239309 3.514770 8.139926 25 C 6.051359 8.272652 2.855866 4.836300 7.326859 26 C 3.629136 4.128012 4.443361 11.399965 4.237972 27 C 3.940169 4.397927 5.220552 11.628251 4.353279 28 C 4.903512 4.788098 6.568936 12.959460 4.995240 29 C 5.533430 4.949997 7.231951 14.017213 5.501465 30 C 5.311438 4.698677 6.697932 13.837744 5.402203 31 C 4.416646 4.278983 5.365578 12.592384 4.795304 32 H 2.100548 2.149055 6.898313 10.995533 1.081499 33 H 3.241508 2.154194 6.142948 12.581502 3.146108 34 H 3.464466 5.386471 1.996143 8.220322 4.704299 35 H 5.078967 5.891250 3.324518 10.951200 6.020044 36 H 7.360302 9.005285 3.354861 7.717349 8.609484 37 H 7.719374 9.653950 4.089532 5.638147 8.979653 38 H 8.948742 11.053125 5.843913 3.495602 10.155072 39 H 7.093202 9.367300 4.875040 3.496970 8.227153 40 H 5.462951 7.667029 2.496225 5.650745 6.726166 41 H 3.852907 4.740706 4.980474 10.856372 4.379800 42 H 6.441983 5.622253 8.306461 15.031958 6.259013 43 H 6.091694 5.213277 7.450953 14.727377 6.097517 44 H 3.298611 3.921289 3.823447 10.734046 4.121202 45 H 2.632517 4.225006 2.736142 9.026223 3.836200 46 H 5.626654 7.055374 2.955864 9.605122 6.694589 47 H 6.660388 7.841779 3.453153 10.520263 7.714927 48 H 5.889604 6.772061 4.155996 11.298823 6.748029 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431184 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859379 3.902152 2.550975 1.528008 0.000000 16 C 5.394840 2.910395 2.514707 1.500333 2.483947 17 C 7.097190 4.665209 4.789486 3.907882 4.700503 18 C 6.752719 4.300407 4.265616 3.664160 4.343744 19 C 10.826463 8.915058 8.948509 8.913051 9.234823 20 C 7.606429 5.292347 5.288231 4.924285 5.460380 21 C 8.636950 6.387205 6.563515 6.147281 6.741497 22 C 9.598546 7.465319 7.630940 7.343946 7.854141 23 C 9.655909 7.626078 7.650915 7.540936 7.912731 24 C 8.748206 6.738508 6.592394 6.587093 6.858820 25 C 7.686237 5.524750 5.327069 5.223710 5.555468 26 C 3.252570 2.522730 1.519439 2.531581 3.013199 27 C 3.901851 3.609173 2.533759 3.604255 3.642648 28 C 4.464426 4.744932 3.805773 4.752958 4.655996 29 C 4.516104 5.091701 4.348001 5.118655 5.136580 30 C 3.955614 4.385736 3.843151 4.429804 4.712377 31 C 3.280472 3.093660 2.554042 3.137766 3.689552 32 H 3.127972 4.465151 5.112066 6.634438 7.549209 33 H 1.081818 2.835319 3.696114 4.727704 5.892800 34 H 4.684855 2.641756 1.925449 2.490654 3.034815 35 H 4.659273 2.757718 2.164063 1.094464 2.151424 36 H 7.965606 5.605504 5.841496 4.944116 5.710943 37 H 8.836361 6.577481 6.872988 6.320294 7.014782 38 H 10.449379 8.351793 8.606139 8.278897 8.827537 39 H 9.031808 7.174481 6.919850 7.059921 7.207090 40 H 7.100958 4.990132 4.576314 4.590880 4.797944 41 H 4.392385 3.862852 2.732500 3.840446 3.757396 42 H 5.333015 6.139605 5.431476 6.168914 6.103260 43 H 4.450206 5.054825 4.690715 5.112633 5.449401 44 H 2.654832 1.091861 2.191284 2.684099 4.146066 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175624 4.193677 2.780532 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800587 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211821 5.753253 10.334797 6.777230 27 C 4.871327 7.233313 6.581510 10.626099 7.424088 28 C 6.121986 8.517957 7.931631 11.975369 8.805236 29 C 6.565183 8.951714 8.557413 12.993810 9.577493 30 C 5.853061 8.155461 7.944946 12.765803 9.093029 31 C 4.509653 6.790830 6.584661 11.501693 7.752116 32 H 7.064421 8.521715 7.756474 10.193273 8.079520 33 H 5.514232 7.236796 7.077891 11.541426 8.081076 34 H 2.488366 4.249094 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897611 6.990265 42 H 7.629184 10.017768 9.635477 14.022761 10.651790 43 H 6.494494 8.698523 8.632659 13.637801 9.852164 44 H 3.084754 4.701797 4.655408 9.624157 5.808405 45 H 2.638943 3.937070 3.487877 7.937748 4.365935 46 H 2.766976 4.825593 4.180554 8.536401 5.059804 47 H 2.708564 4.544178 4.408537 9.406416 5.572402 48 H 3.437493 5.731137 5.398194 10.209326 6.506418 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072674 9.121504 9.072824 7.945257 6.722276 27 C 8.779723 9.701895 9.458162 8.216737 7.113579 28 C 10.160800 11.087898 10.827324 9.568471 8.485932 29 C 10.891726 11.916413 11.784730 10.585184 9.424406 30 C 10.338809 11.457871 11.486555 10.383864 9.140115 31 C 8.975868 10.114292 10.197470 9.143244 7.870937 32 H 9.061006 9.637416 9.322222 8.368419 7.706133 33 H 9.089344 10.146016 10.312734 9.439432 8.297410 34 H 5.212457 6.096705 5.912686 4.755952 3.562435 35 H 6.809655 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367149 9.176606 8.799595 7.502377 6.498114 42 H 11.971391 12.987705 12.831033 11.612760 10.471562 43 H 11.046837 12.216718 12.331116 11.278594 10.004510 44 H 6.798358 7.973107 8.295023 7.509536 6.250700 45 H 5.389914 6.443352 6.649804 5.852741 4.671706 46 H 6.402904 7.386544 7.277232 6.131819 4.910143 47 H 6.747116 7.899005 8.071534 7.124631 5.824916 48 H 7.806619 8.904872 8.910324 7.801073 6.525433 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395183 2.379457 2.719877 2.393996 1.385128 32 H 5.123573 5.023125 5.582657 6.192708 6.266750 33 H 3.349685 4.190867 4.594462 4.329885 3.505478 34 H 3.189672 3.605256 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003110 4.067249 36 H 7.256183 8.303953 9.581468 9.978697 9.132874 37 H 8.384250 9.227668 10.590397 11.206002 10.530964 38 H 10.109965 10.736323 12.122938 12.919476 12.413294 39 H 8.162550 8.251720 9.556347 10.668226 10.607054 40 H 5.880367 6.153288 7.509237 8.503334 8.314525 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886477 4.169326 5.142507 5.207092 4.245509 45 H 3.452359 4.429751 5.663904 6.125356 5.460619 46 H 3.366954 3.676537 4.786205 5.527839 5.329525 47 H 4.011891 4.693172 5.619038 5.980394 5.465029 48 H 2.673081 3.129213 3.896206 4.276424 3.952455 31 32 33 34 35 31 C 0.000000 32 H 5.757244 0.000000 33 H 2.927144 4.162106 0.000000 34 H 4.428813 5.343000 5.237528 0.000000 35 H 2.810152 7.019533 4.429972 3.502278 0.000000 36 H 7.772069 9.374204 8.074718 5.289967 5.190198 37 H 9.150700 9.537913 9.184139 5.763890 6.831059 38 H 11.055707 10.491208 10.973469 7.134444 8.952000 39 H 9.438471 8.343279 9.794084 5.010615 8.070082 40 H 7.100611 7.114085 7.731225 2.713400 5.607697 41 H 3.368978 4.895055 4.883772 3.168807 4.475504 42 H 3.388161 6.865722 5.095606 6.928738 6.007462 43 H 2.136758 6.983761 3.771910 6.552545 4.550468 44 H 2.965225 5.171314 2.556058 3.554725 2.462537 45 H 4.145811 4.707146 3.725304 2.417713 3.245376 46 H 4.338608 7.418166 6.386852 2.590285 3.061165 47 H 4.487549 8.573834 6.703904 3.866606 2.511859 48 H 3.169498 7.583632 5.752453 3.683030 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673070 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472394 0.000000 41 H 8.237637 8.926391 10.234428 7.432135 5.485973 42 H 11.039995 12.288504 13.995240 11.657791 9.532398 43 H 9.621760 11.153650 13.138345 11.556380 9.225886 44 H 5.560177 6.821121 8.793634 8.039177 5.806134 45 H 4.832518 5.591498 7.306747 6.366937 4.284125 46 H 5.849697 6.833033 8.404945 6.367760 4.052731 47 H 5.452441 6.920019 8.816344 7.554682 5.195030 48 H 6.739084 8.085732 9.890802 8.069294 5.696033 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216045 4.705935 0.000000 45 H 4.472215 7.182798 6.133116 1.771177 0.000000 46 H 3.471086 6.488720 6.182405 4.678392 4.365542 47 H 4.830413 6.896403 6.074002 4.789839 4.920343 48 H 3.436948 5.176190 4.688483 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417645 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8167975994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000006 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3160. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2778 2663. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000674 0.000000505 0.000001770 2 9 -0.000001017 0.000000576 0.000001476 3 9 -0.000003057 0.000000043 -0.000001181 4 8 -0.000000612 -0.000000159 -0.000000410 5 7 0.000000442 -0.000000012 -0.000000169 6 7 0.000000349 -0.000000415 -0.000000976 7 7 -0.000000142 -0.000000288 -0.000000878 8 7 0.000000491 0.000000049 0.000000421 9 7 0.000003075 -0.000001140 -0.000002213 10 6 0.000000310 -0.000000450 -0.000001177 11 6 -0.000000022 0.000000113 -0.000000084 12 6 0.000000020 -0.000000073 0.000000215 13 6 -0.000000490 0.000000273 0.000000197 14 6 -0.000000819 0.000000348 0.000000889 15 6 -0.000001421 0.000000550 0.000000854 16 6 -0.000000052 0.000000410 0.000001039 17 6 0.000001381 0.000000292 0.000001388 18 6 0.000001172 -0.000000036 0.000000550 19 6 0.000002715 -0.000001044 -0.000001931 20 6 0.000001518 -0.000000244 -0.000000008 21 6 0.000002291 -0.000000251 0.000000106 22 6 0.000002680 -0.000000501 -0.000000442 23 6 0.000002317 -0.000000685 -0.000001131 24 6 0.000001570 -0.000000660 -0.000001388 25 6 0.000001138 -0.000000438 -0.000000783 26 6 -0.000001403 0.000000265 0.000000177 27 6 -0.000001942 0.000000083 -0.000000451 28 6 -0.000002601 0.000000167 -0.000000426 29 6 -0.000002775 0.000000483 0.000000095 30 6 -0.000002252 0.000000563 0.000000837 31 6 -0.000001511 0.000000453 0.000000727 32 1 0.000000422 -0.000000681 -0.000001921 33 1 0.000000001 0.000000189 0.000000587 34 1 -0.000000093 -0.000000185 -0.000000437 35 1 -0.000000697 0.000000616 0.000001467 36 1 0.000001857 0.000000302 0.000001710 37 1 0.000002621 -0.000000120 0.000000730 38 1 0.000003293 -0.000000556 -0.000000282 39 1 0.000001258 -0.000000817 -0.000001972 40 1 0.000000564 -0.000000373 -0.000000939 41 1 -0.000001821 -0.000000066 -0.000001005 42 1 -0.000003287 0.000000490 0.000000071 43 1 -0.000002288 0.000000738 0.000001304 44 1 0.000000269 0.000000261 0.000000984 45 1 0.000000775 -0.000000015 0.000000203 46 1 -0.000001434 0.000000274 0.000000261 47 1 -0.000001453 0.000000628 0.000001320 48 1 -0.000002012 0.000000536 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000239 RMS 0.000000043 Search for a local minimum. Step number 54 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 54 DE= -3.14D-11 DEPred=-1.27D-11 R= 2.47D+00 Trust test= 2.47D+00 RLast= 6.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 ITU= -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00175 0.00263 0.00350 0.00417 0.00588 Eigenvalues --- 0.00814 0.00842 0.00957 0.01243 0.01611 Eigenvalues --- 0.01696 0.01824 0.01926 0.02010 0.02046 Eigenvalues --- 0.02087 0.02119 0.02127 0.02130 0.02161 Eigenvalues --- 0.02174 0.02185 0.02207 0.02216 0.02224 Eigenvalues --- 0.02234 0.02243 0.02264 0.02277 0.02355 Eigenvalues --- 0.02424 0.02495 0.03633 0.04330 0.04563 Eigenvalues --- 0.04998 0.05079 0.05300 0.05428 0.05581 Eigenvalues --- 0.05625 0.05838 0.06455 0.06943 0.07030 Eigenvalues --- 0.08104 0.08405 0.08587 0.09704 0.12351 Eigenvalues --- 0.14876 0.15487 0.15665 0.15839 0.15945 Eigenvalues --- 0.15989 0.15998 0.16000 0.16008 0.16027 Eigenvalues --- 0.16040 0.16060 0.16129 0.16666 0.18196 Eigenvalues --- 0.18402 0.19454 0.20487 0.22046 0.22224 Eigenvalues --- 0.22847 0.23051 0.23394 0.23696 0.23802 Eigenvalues --- 0.24345 0.24485 0.24889 0.24972 0.25125 Eigenvalues --- 0.25185 0.25405 0.25555 0.26219 0.26536 Eigenvalues --- 0.28932 0.29850 0.29935 0.30884 0.32654 Eigenvalues --- 0.33267 0.33897 0.34440 0.34508 0.34561 Eigenvalues --- 0.34652 0.34779 0.35048 0.35260 0.35394 Eigenvalues --- 0.35428 0.35449 0.35484 0.35522 0.35575 Eigenvalues --- 0.35822 0.35956 0.36422 0.36850 0.37446 Eigenvalues --- 0.39077 0.40956 0.41483 0.41848 0.42315 Eigenvalues --- 0.43100 0.44930 0.45195 0.45576 0.45972 Eigenvalues --- 0.46432 0.46697 0.46920 0.47127 0.47630 Eigenvalues --- 0.48005 0.48705 0.48748 0.50983 0.51659 Eigenvalues --- 0.52108 0.53235 0.54341 0.55514 0.58420 Eigenvalues --- 0.62688 0.67565 1.22875 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-2.11131966D-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= 1.74561065D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000951 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 -0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.155351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890923 8.120051 6.735566 2 9 0 -1.792283 10.948071 2.995957 3 9 0 2.395537 9.331942 -0.055779 4 8 0 1.184363 8.321255 4.471355 5 7 0 1.088256 11.290220 4.951494 6 7 0 2.380362 11.058413 5.302325 7 7 0 2.202657 12.983977 4.100517 8 7 0 -0.465262 7.306577 6.529041 9 7 0 3.545361 3.962387 12.095254 10 6 0 2.996079 12.105589 4.768811 11 6 0 1.008406 12.429733 4.233442 12 6 0 0.044447 10.326070 5.219840 13 6 0 0.057026 9.133084 4.227820 14 6 0 -1.258193 8.307035 4.409634 15 6 0 -1.273050 7.083616 3.494302 16 6 0 -1.414258 7.885438 5.841030 17 6 0 -2.157942 7.390896 8.100525 18 6 0 -0.863407 7.021897 7.818245 19 6 0 2.793418 4.484324 11.367637 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238777 6.213867 10.098965 22 6 0 0.646697 5.595317 10.963374 23 6 0 1.877528 5.119690 10.482013 24 6 0 2.200559 5.275781 9.125386 25 6 0 1.305186 5.895235 8.269615 26 6 0 0.174643 9.632800 2.797734 27 6 0 1.247085 9.243676 1.993661 28 6 0 1.349124 9.725637 0.697484 29 6 0 0.418744 10.595249 0.149052 30 6 0 -0.651655 10.995788 0.941802 31 6 0 -0.751196 10.512506 2.236062 32 1 0 4.063574 12.240970 4.877283 33 1 0 0.069782 12.810147 3.853179 34 1 0 1.018972 7.872684 5.320254 35 1 0 -2.098628 8.958666 4.150988 36 1 0 -2.715095 7.262432 9.017292 37 1 0 -1.179702 6.586959 10.490857 38 1 0 0.397446 5.479965 12.012702 39 1 0 3.150560 4.908546 8.751943 40 1 0 1.553067 6.010459 7.220102 41 1 0 1.996151 8.568483 2.387282 42 1 0 0.533567 10.950596 -0.868305 43 1 0 -1.405621 11.680480 0.570739 44 1 0 -0.909612 10.855326 5.177145 45 1 0 0.183266 9.948506 6.235616 46 1 0 -0.412620 6.443313 3.702537 47 1 0 -2.183881 6.499849 3.644637 48 1 0 -1.230620 7.386445 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815535 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666379 4.235255 4.794098 0.000000 5 N 5.391358 3.498384 5.533229 3.009073 0.000000 6 N 6.202790 4.768907 5.629407 3.100478 1.358807 7 N 7.519695 4.617847 5.536187 4.787006 2.198833 8 N 2.566754 5.244439 7.459633 2.825758 4.557574 9 N 9.350839 12.652566 13.334235 9.093837 10.524628 10 C 7.376275 5.235577 5.597360 4.206183 2.082784 11 C 6.327618 3.401551 5.469722 4.119121 1.349246 12 C 3.972448 2.950612 5.860723 2.424650 1.446074 13 C 4.000679 2.869077 4.884403 1.410413 2.498074 14 C 2.847934 3.042828 5.860042 2.443377 3.833904 15 C 3.767957 3.930898 5.578224 2.919806 5.039314 16 C 1.742348 4.197269 7.167934 2.969643 4.318147 17 C 1.712320 6.232480 9.540814 5.020702 5.971509 18 C 2.547344 6.287457 8.829342 4.133203 5.499621 19 C 8.184518 11.527952 12.415802 8.054179 9.507612 20 C 3.979976 7.575138 9.565449 4.821160 6.289248 21 C 4.688270 8.676335 10.944443 6.175468 7.350295 22 C 6.063283 9.903551 11.766161 7.061595 8.292743 23 C 6.765808 10.172441 11.360302 6.845327 8.323763 24 C 6.302722 9.256757 10.039136 5.653987 7.404868 25 C 4.991036 7.933280 9.072597 4.508542 6.337417 26 C 5.214655 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600326 28 C 7.550784 4.079922 1.348103 4.030079 4.540107 29 C 7.775774 3.621877 2.354912 4.943635 4.898436 30 C 6.844843 2.350077 3.612331 4.793938 4.380823 31 C 5.527007 1.360522 4.067947 3.680286 3.370756 32 H 8.294590 6.285064 5.964889 4.880451 3.124412 33 H 6.250674 2.769376 5.725994 4.666325 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438071 35 H 2.830379 2.320706 6.167150 3.359607 4.029042 36 H 2.443911 7.119831 10.617064 6.082140 6.871627 37 H 4.402370 8.692990 11.469473 6.695595 7.612413 38 H 6.755116 10.770180 12.824910 8.097165 9.170438 39 H 7.132956 9.697367 9.884962 5.816867 7.708585 40 H 4.943097 7.308542 8.042416 3.609894 5.765285 41 H 6.556840 4.514993 2.590546 2.250218 3.848027 42 H 8.806700 4.510223 2.597531 5.987398 5.856030 43 H 7.272404 2.562736 4.511869 5.762570 5.055961 44 H 3.719677 2.354844 6.374026 3.362200 2.057067 45 H 3.611625 3.923941 6.697459 2.600531 2.065956 46 H 4.260599 4.763986 5.509524 2.582266 5.225420 47 H 3.560731 4.512296 6.533368 3.917403 5.946630 48 H 4.658811 3.647506 4.815331 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866075 6.726693 0.000000 9 N 9.892153 12.128799 7.632263 0.000000 10 C 1.326771 1.359301 6.173314 10.967690 0.000000 11 C 2.214789 1.323288 5.804154 11.829631 2.083874 12 C 2.449415 3.602114 3.330338 10.001210 3.475953 13 C 3.203021 4.410138 2.984046 10.039976 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693451 6.874758 3.148313 10.340964 6.713423 16 C 4.975653 6.488957 1.307299 8.894013 6.197613 17 C 6.471230 8.142325 2.311242 7.761457 7.739030 18 C 5.757200 7.666071 1.378988 6.862262 7.073797 19 C 8.954176 11.198399 6.480441 1.169301 10.083118 20 C 6.252325 8.352134 2.458021 5.398700 7.561382 21 C 7.303238 9.368905 3.740277 4.834670 8.578300 22 C 8.055960 10.203535 4.881411 3.514238 9.288480 23 C 7.896229 10.132927 5.088922 2.592984 9.093658 24 C 6.934476 9.201391 4.239309 3.514770 8.139956 25 C 6.051382 8.272672 2.855866 4.836300 7.326886 26 C 3.629125 4.128011 4.443360 11.399965 4.237963 27 C 3.940159 4.397933 5.220552 11.628253 4.353273 28 C 4.903499 4.788103 6.568935 12.959462 4.995231 29 C 5.533416 4.949994 7.231949 14.017215 5.501450 30 C 5.311423 4.698667 6.697930 13.837744 5.402186 31 C 4.416633 4.278973 5.365576 12.592384 4.795289 32 H 2.100548 2.149055 6.898326 10.995571 1.081499 33 H 3.241508 2.154194 6.142947 12.581506 3.146108 34 H 3.464474 5.386482 1.996144 8.220321 4.704309 35 H 5.078963 5.891242 3.324518 10.951200 6.020039 36 H 7.360308 9.005279 3.354861 7.717348 8.609487 37 H 7.719380 9.653944 4.089531 5.638147 8.979657 38 H 8.948754 11.053129 5.843913 3.495601 10.155085 39 H 7.093232 9.367330 4.875040 3.496971 8.227189 40 H 5.462978 7.667055 2.496225 5.650746 6.726197 41 H 3.852902 4.740718 4.980475 10.856375 4.379801 42 H 6.441968 5.622250 8.306459 15.031960 6.258997 43 H 6.091678 5.213263 7.450950 14.727377 6.097498 44 H 3.298612 3.921288 3.823440 10.734040 4.121203 45 H 2.632519 4.225006 2.736143 9.026220 3.836202 46 H 5.626652 7.055377 2.955862 9.605119 6.694590 47 H 6.660387 7.841777 3.453149 10.520258 7.714925 48 H 5.889599 6.772060 4.155994 11.298820 6.748023 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859381 3.902152 2.550975 1.528008 0.000000 16 C 5.394837 2.910393 2.514706 1.500332 2.483947 17 C 7.097181 4.665202 4.789483 3.907881 4.700505 18 C 6.752717 4.300404 4.265614 3.664160 4.343743 19 C 10.826473 8.915058 8.948508 8.913051 9.234819 20 C 7.606431 5.292345 5.288230 4.924284 5.460378 21 C 8.636945 6.387198 6.563511 6.147280 6.741496 22 C 9.598545 7.465315 7.630937 7.343945 7.854139 23 C 9.655917 7.626077 7.650915 7.540935 7.912728 24 C 8.748221 6.738511 6.592395 6.587092 6.858815 25 C 7.686250 5.524753 5.327071 5.223710 5.555463 26 C 3.252576 2.522731 1.519439 2.531579 3.013198 27 C 3.901865 3.609175 2.533759 3.604253 3.642645 28 C 4.464440 4.744934 3.805773 4.752956 4.655993 29 C 4.516113 5.091703 4.348000 5.118651 5.136577 30 C 3.955615 4.385736 3.843151 4.429801 4.712375 31 C 3.280471 3.093660 2.554041 3.137764 3.689551 32 H 3.127973 4.465151 5.112063 6.634436 7.549205 33 H 1.081818 2.835320 3.696121 4.727703 5.892805 34 H 4.684866 2.641758 1.925451 2.490656 3.034814 35 H 4.659267 2.757718 2.164063 1.094464 2.151424 36 H 7.965594 5.605497 5.841493 4.944115 5.710945 37 H 8.836349 6.577471 6.872983 6.320293 7.014782 38 H 10.449375 8.351786 8.606135 8.278895 8.827536 39 H 9.031829 7.174488 6.919853 7.059921 7.207084 40 H 7.100977 4.990139 4.576318 4.590880 4.797937 41 H 4.392403 3.862855 2.732500 3.840445 3.757393 42 H 5.333024 6.139607 5.431475 6.168910 6.103256 43 H 4.450203 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091861 2.191284 2.684096 4.146064 45 H 3.293334 1.092533 2.170737 2.847181 4.224128 46 H 6.175629 4.193676 2.780531 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800590 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211818 5.753251 10.334797 6.777228 27 C 4.871326 7.233311 6.581509 10.626100 7.424088 28 C 6.121984 8.517954 7.931629 11.975371 8.805235 29 C 6.565180 8.951709 8.557410 12.993811 9.577492 30 C 5.853058 8.155456 7.944943 12.765803 9.093027 31 C 4.509649 6.790825 6.584657 11.501692 7.752113 32 H 7.064426 8.521724 7.756489 10.193309 8.079543 33 H 5.514226 7.236780 7.077883 11.541429 8.081071 34 H 2.488368 4.249095 3.241472 7.155451 3.851219 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897613 6.990266 42 H 7.629181 10.017764 9.635474 14.022762 10.651788 43 H 6.494489 8.698516 8.632655 13.637800 9.852161 44 H 3.084744 4.701782 4.655397 9.624151 5.808396 45 H 2.638945 3.937069 3.487876 7.937746 4.365934 46 H 2.766976 4.825594 4.180553 8.536397 5.059801 47 H 2.708564 4.544180 4.408535 9.406410 5.572398 48 H 3.437493 5.731138 5.398193 10.209323 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121502 9.072824 7.945259 6.722277 27 C 8.779721 9.701894 9.458163 8.216739 7.113581 28 C 10.160798 11.087896 10.827325 9.568474 8.485935 29 C 10.891722 11.916410 11.784730 10.585186 9.424407 30 C 10.338805 11.457867 11.486554 10.383865 9.140116 31 C 8.975863 10.114288 10.197468 9.143245 7.870938 32 H 9.061025 9.637440 9.322254 8.368456 7.706165 33 H 9.089332 10.146008 10.312735 9.439441 8.297418 34 H 5.212455 6.096703 5.912685 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367149 9.176606 8.799597 7.502380 6.498117 42 H 11.971388 12.987703 12.831033 11.612762 10.471564 43 H 11.046831 12.216713 12.331114 11.278594 10.004510 44 H 6.798344 7.973094 8.295016 7.509533 6.250696 45 H 5.389909 6.443346 6.649802 5.852743 4.671709 46 H 6.402903 7.386542 7.277228 6.131813 4.910137 47 H 6.747115 7.899003 8.071529 7.124623 5.824908 48 H 7.806618 8.904870 8.910321 7.801069 6.525429 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393995 1.385128 32 H 5.123559 5.023113 5.582639 6.192686 6.266727 33 H 3.349701 4.190891 4.594489 4.329908 3.505494 34 H 3.189673 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067244 36 H 7.256180 8.303951 9.581465 9.978692 9.132868 37 H 8.384244 9.227664 10.590393 11.205996 10.530957 38 H 10.109961 10.736321 12.122936 12.919472 12.413289 39 H 8.162553 8.251724 9.556352 10.668231 10.607057 40 H 5.880370 6.153293 7.509241 8.503337 8.314527 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886482 4.169332 5.142514 5.207100 4.245516 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366953 3.676535 4.786202 5.527837 5.329524 47 H 4.011891 4.693169 5.619035 5.980391 5.465026 48 H 2.673081 3.129209 3.896202 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757226 0.000000 33 H 2.927154 4.162106 0.000000 34 H 4.428814 5.343009 5.237539 0.000000 35 H 2.810148 7.019527 4.429966 3.502280 0.000000 36 H 7.772063 9.374213 8.074698 5.289967 5.190198 37 H 9.150693 9.537924 9.184119 5.763887 6.831058 38 H 11.055701 10.491229 10.973456 7.134441 8.951999 39 H 9.438473 8.343323 9.794099 5.010616 8.070083 40 H 7.100614 7.114121 7.731240 2.713404 5.607697 41 H 3.368978 4.895049 4.883797 3.168808 4.475502 42 H 3.388161 6.865697 5.095630 6.928739 6.007457 43 H 2.136758 6.983736 3.771920 6.552545 4.550463 44 H 2.965231 5.171315 2.556056 3.554724 2.462535 45 H 4.145811 4.707149 3.725302 2.417711 3.245381 46 H 4.338607 7.418164 6.386859 2.590283 3.061165 47 H 4.487548 8.573831 6.703906 3.866605 2.511860 48 H 3.169498 7.583624 5.752461 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234427 7.432140 5.485979 42 H 11.039991 12.288498 13.995237 11.657795 9.532401 43 H 9.621753 11.153642 13.138339 11.556382 9.225888 44 H 5.560160 6.821102 8.793619 8.039177 5.806135 45 H 4.832516 5.591489 7.306740 6.366940 4.284131 46 H 5.849699 6.833033 8.404944 6.367752 4.052722 47 H 5.452444 6.920021 8.816343 7.554672 5.195020 48 H 6.739086 8.085732 9.890801 8.069288 5.696028 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632111 6.216053 4.705941 0.000000 45 H 4.472213 7.182798 6.133118 1.771176 0.000000 46 H 3.471083 6.488718 6.182404 4.678389 4.365541 47 H 4.830410 6.896399 6.074000 4.789835 4.920345 48 H 3.436944 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8169798114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3518. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 910 682. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3518. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3053 765. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000725 0.000000526 0.000001921 2 9 -0.000000998 0.000000661 0.000001439 3 9 -0.000003101 0.000000058 -0.000001166 4 8 -0.000000656 -0.000000032 -0.000000606 5 7 0.000000257 -0.000000166 -0.000000181 6 7 0.000000294 -0.000000329 -0.000001036 7 7 0.000000215 -0.000000168 -0.000000664 8 7 0.000000379 0.000000048 0.000000355 9 7 0.000003047 -0.000001192 -0.000002321 10 6 0.000000262 -0.000000456 -0.000001341 11 6 0.000000038 -0.000000190 -0.000000138 12 6 0.000000253 0.000000044 0.000000356 13 6 -0.000000569 0.000000232 0.000000265 14 6 -0.000000695 0.000000302 0.000000930 15 6 -0.000001443 0.000000500 0.000000835 16 6 0.000000138 0.000000272 0.000000973 17 6 0.000001314 0.000000200 0.000001421 18 6 0.000001069 0.000000125 0.000000568 19 6 0.000002693 -0.000000894 -0.000001764 20 6 0.000001534 -0.000000215 -0.000000028 21 6 0.000002300 -0.000000280 0.000000202 22 6 0.000002742 -0.000000550 -0.000000411 23 6 0.000002316 -0.000000735 -0.000001211 24 6 0.000001557 -0.000000683 -0.000001355 25 6 0.000001184 -0.000000426 -0.000000816 26 6 -0.000001356 0.000000228 0.000000253 27 6 -0.000001904 0.000000142 -0.000000481 28 6 -0.000002643 0.000000241 -0.000000503 29 6 -0.000002722 0.000000400 0.000000124 30 6 -0.000002196 0.000000569 0.000000776 31 6 -0.000001509 0.000000468 0.000000809 32 1 0.000000329 -0.000000668 -0.000001888 33 1 -0.000000195 0.000000226 0.000000516 34 1 -0.000000286 -0.000000065 -0.000000481 35 1 -0.000000662 0.000000546 0.000001497 36 1 0.000001861 0.000000284 0.000001692 37 1 0.000002607 -0.000000132 0.000000737 38 1 0.000003293 -0.000000554 -0.000000306 39 1 0.000001249 -0.000000813 -0.000001978 40 1 0.000000560 -0.000000384 -0.000000931 41 1 -0.000001803 -0.000000077 -0.000000979 42 1 -0.000003291 0.000000487 0.000000093 43 1 -0.000002289 0.000000744 0.000001290 44 1 0.000000324 0.000000264 0.000000916 45 1 0.000000708 -0.000000030 0.000000198 46 1 -0.000001448 0.000000292 0.000000272 47 1 -0.000001470 0.000000631 0.000001319 48 1 -0.000002014 0.000000545 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000032 Search for a local minimum. Step number 55 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 55 DE= -2.36D-11 DEPred=-3.16D-12 R= 7.49D+00 Trust test= 7.49D+00 RLast= 3.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 ITU= -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00232 0.00346 0.00411 0.00590 Eigenvalues --- 0.00809 0.00839 0.00955 0.01237 0.01611 Eigenvalues --- 0.01696 0.01824 0.01927 0.02022 0.02046 Eigenvalues --- 0.02099 0.02119 0.02127 0.02130 0.02173 Eigenvalues --- 0.02177 0.02185 0.02207 0.02216 0.02225 Eigenvalues --- 0.02235 0.02243 0.02265 0.02280 0.02364 Eigenvalues --- 0.02425 0.02504 0.03655 0.04362 0.04567 Eigenvalues --- 0.04994 0.05082 0.05350 0.05431 0.05576 Eigenvalues --- 0.05627 0.05859 0.06453 0.06907 0.07034 Eigenvalues --- 0.08167 0.08394 0.08666 0.09676 0.12357 Eigenvalues --- 0.14924 0.15508 0.15640 0.15832 0.15944 Eigenvalues --- 0.15987 0.15997 0.16000 0.16008 0.16028 Eigenvalues --- 0.16037 0.16058 0.16134 0.16656 0.18144 Eigenvalues --- 0.18521 0.19434 0.20497 0.22043 0.22238 Eigenvalues --- 0.22856 0.23041 0.23408 0.23699 0.23796 Eigenvalues --- 0.24324 0.24493 0.24900 0.24975 0.25182 Eigenvalues --- 0.25198 0.25376 0.25566 0.26200 0.26387 Eigenvalues --- 0.28973 0.29830 0.29919 0.30938 0.32664 Eigenvalues --- 0.33242 0.33784 0.34444 0.34509 0.34560 Eigenvalues --- 0.34654 0.34786 0.35033 0.35264 0.35394 Eigenvalues --- 0.35432 0.35449 0.35487 0.35523 0.35593 Eigenvalues --- 0.35809 0.35956 0.36378 0.36774 0.37550 Eigenvalues --- 0.39075 0.40949 0.41485 0.41880 0.42315 Eigenvalues --- 0.43141 0.44995 0.45204 0.45583 0.46138 Eigenvalues --- 0.46419 0.46697 0.46918 0.47137 0.47634 Eigenvalues --- 0.48004 0.48716 0.48863 0.50994 0.51512 Eigenvalues --- 0.52140 0.53236 0.54343 0.55397 0.58398 Eigenvalues --- 0.62677 0.67517 1.22846 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.13385174D-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= 1.74009992D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000981 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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-0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.340732D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890928 8.120041 6.735565 2 9 0 -1.792290 10.948071 2.995952 3 9 0 2.395538 9.331946 -0.055776 4 8 0 1.184358 8.321257 4.471354 5 7 0 1.088258 11.290215 4.951495 6 7 0 2.380360 11.058406 5.302344 7 7 0 2.202677 12.983962 4.100520 8 7 0 -0.465263 7.306578 6.529041 9 7 0 3.545370 3.962397 12.095252 10 6 0 2.996087 12.105575 4.768829 11 6 0 1.008423 12.429723 4.233434 12 6 0 0.044442 10.326073 5.219837 13 6 0 0.057021 9.133086 4.227818 14 6 0 -1.258197 8.307036 4.409634 15 6 0 -1.273056 7.083618 3.494301 16 6 0 -1.414261 7.885436 5.841031 17 6 0 -2.157946 7.390886 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793425 4.484333 11.367636 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238777 6.213864 10.098964 22 6 0 0.646700 5.595317 10.963373 23 6 0 1.877533 5.119697 10.482013 24 6 0 2.200565 5.275791 9.125386 25 6 0 1.305189 5.895242 8.269615 26 6 0 0.174638 9.632802 2.797732 27 6 0 1.247082 9.243679 1.993661 28 6 0 1.349123 9.725641 0.697485 29 6 0 0.418742 10.595250 0.149051 30 6 0 -0.651658 10.995789 0.941799 31 6 0 -0.751201 10.512506 2.236059 32 1 0 4.063581 12.240953 4.877315 33 1 0 0.069804 12.810139 3.853158 34 1 0 1.018966 7.872688 5.320254 35 1 0 -2.098634 8.958666 4.150991 36 1 0 -2.715099 7.262418 9.017290 37 1 0 -1.179704 6.586952 10.490856 38 1 0 0.397448 5.479963 12.012700 39 1 0 3.150567 4.908560 8.751944 40 1 0 1.553071 6.010468 7.220103 41 1 0 1.996149 8.568487 2.387284 42 1 0 0.533567 10.950597 -0.868306 43 1 0 -1.405625 11.680479 0.570734 44 1 0 -0.909613 10.855334 5.177136 45 1 0 0.183253 9.948510 6.235615 46 1 0 -0.412625 6.443316 3.702533 47 1 0 -2.183886 6.499850 3.644637 48 1 0 -1.230628 7.386449 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815544 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794096 0.000000 5 N 5.391367 3.498395 5.533224 3.009067 0.000000 6 N 6.202788 4.768922 5.629418 3.100476 1.358807 7 N 7.519708 4.617866 5.536173 4.786994 2.198833 8 N 2.566754 5.244443 7.459633 2.825757 4.557570 9 N 9.350839 12.652569 13.334229 9.093836 10.524617 10 C 7.376278 5.235595 5.597365 4.206176 2.082784 11 C 6.327634 3.401565 5.469701 4.119108 1.349246 12 C 3.972456 2.950615 5.860720 2.424649 1.446074 13 C 4.000682 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042831 5.860044 2.443377 3.833905 15 C 3.767954 3.930897 5.578227 2.919807 5.039314 16 C 1.742348 4.197274 7.167935 2.969642 4.318147 17 C 1.712320 6.232489 9.540815 5.020703 5.971515 18 C 2.547344 6.287463 8.829341 4.133203 5.499619 19 C 8.184517 11.527956 12.415797 8.054178 9.507601 20 C 3.979975 7.575144 9.565447 4.821160 6.289244 21 C 4.688270 8.676342 10.944442 6.175469 7.350293 22 C 6.063283 9.903557 11.766159 7.061596 8.292739 23 C 6.765808 10.172446 11.360298 6.845327 8.323754 24 C 6.302722 9.256760 10.039131 5.653986 7.404856 25 C 4.991036 7.933283 9.072593 4.508541 6.337406 26 C 5.214658 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644571 3.600322 28 C 7.550788 4.079922 1.348103 4.030078 4.540104 29 C 7.775779 3.621876 2.354912 4.943634 4.898438 30 C 6.844850 2.350077 3.612330 4.793937 4.380829 31 C 5.527013 1.360522 4.067947 3.680286 3.370762 32 H 8.294589 6.285085 5.964904 4.880445 3.124412 33 H 6.250698 2.769385 5.725961 4.666311 2.133955 34 H 4.165521 4.771113 5.738126 0.974269 3.438062 35 H 2.830379 2.320710 6.167155 3.359607 4.029046 36 H 2.443911 7.119840 10.617066 6.082141 6.871635 37 H 4.402370 8.692998 11.469473 6.695597 7.612415 38 H 6.755116 10.770186 12.824908 8.097166 9.170435 39 H 7.132956 9.697369 9.884956 5.816866 7.708570 40 H 4.943097 7.308544 8.042412 3.609892 5.765272 41 H 6.556841 4.514993 2.590546 2.250216 3.848019 42 H 8.806706 4.510222 2.597531 5.987397 5.856032 43 H 7.272412 2.562735 4.511868 5.762570 5.055969 44 H 3.719696 2.354842 6.374018 3.362200 2.057067 45 H 3.611625 3.923941 6.697459 2.600535 2.065955 46 H 4.260596 4.763985 5.509524 2.582267 5.225418 47 H 3.560725 4.512296 6.533372 3.917404 5.946630 48 H 4.658808 3.647502 4.815336 3.288238 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866063 6.726686 0.000000 9 N 9.892128 12.128776 7.632262 0.000000 10 C 1.326771 1.359301 6.173302 10.967658 0.000000 11 C 2.214789 1.323288 5.804152 11.829620 2.083874 12 C 2.449415 3.602114 3.330340 10.001210 3.475953 13 C 3.203025 4.410136 2.984047 10.039976 4.215032 14 C 4.648233 5.826392 2.474176 10.050814 5.714618 15 C 5.693453 6.874757 3.148315 10.340968 6.713424 16 C 4.975647 6.488959 1.307299 8.894012 6.197609 17 C 6.471223 8.142332 2.311242 7.761457 7.739027 18 C 5.757187 7.666068 1.378988 6.862262 7.073785 19 C 8.954151 11.198377 6.480441 1.169301 10.083088 20 C 6.252307 8.352124 2.458021 5.398700 7.561364 21 C 7.303221 9.368899 3.740277 4.834670 8.578283 22 C 8.055940 10.203524 4.881411 3.514238 9.288458 23 C 7.896206 10.132909 5.088922 2.592984 9.093631 24 C 6.934452 9.201369 4.239309 3.514770 8.139926 25 C 6.051360 8.272654 2.855866 4.836300 7.326860 26 C 3.629137 4.128011 4.443361 11.399965 4.237972 27 C 3.940169 4.397924 5.220551 11.628250 4.353277 28 C 4.903513 4.788096 6.568935 12.959459 4.995240 29 C 5.533433 4.949997 7.231950 14.017213 5.501467 30 C 5.311441 4.698679 6.697932 13.837744 5.402206 31 C 4.416649 4.278985 5.365578 12.592384 4.795307 32 H 2.100548 2.149055 6.898310 10.995529 1.081499 33 H 3.241508 2.154194 6.142950 12.581503 3.146108 34 H 3.464464 5.386468 1.996142 8.220322 4.704297 35 H 5.078967 5.891250 3.324518 10.951199 6.020045 36 H 7.360302 9.005289 3.354861 7.717348 8.609485 37 H 7.719366 9.653944 4.089531 5.638147 8.979645 38 H 8.948735 11.053120 5.843913 3.495602 10.155065 39 H 7.093206 9.367303 4.875040 3.496970 8.227156 40 H 5.462956 7.667034 2.496226 5.650746 6.726171 41 H 3.852907 4.740702 4.980473 10.856371 4.379798 42 H 6.441986 5.622253 8.306460 15.031957 6.259015 43 H 6.091698 5.213281 7.450953 14.727377 6.097522 44 H 3.298611 3.921290 3.823449 10.734048 4.121203 45 H 2.632516 4.225006 2.736142 9.026224 3.836199 46 H 5.626652 7.055371 2.955865 9.605124 6.694586 47 H 6.660388 7.841778 3.453152 10.520263 7.714926 48 H 5.889605 6.772060 4.155997 11.298824 6.748029 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431183 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394841 2.910396 2.514707 1.500332 2.483947 17 C 7.097193 4.665210 4.789486 3.907882 4.700503 18 C 6.752720 4.300408 4.265615 3.664160 4.343744 19 C 10.826463 8.915058 8.948508 8.913051 9.234823 20 C 7.606429 5.292348 5.288231 4.924285 5.460381 21 C 8.636948 6.387203 6.563513 6.147281 6.741498 22 C 9.598543 7.465318 7.630939 7.343946 7.854142 23 C 9.655909 7.626078 7.650915 7.540936 7.912731 24 C 8.748209 6.738511 6.592395 6.587093 6.858819 25 C 7.686240 5.524753 5.327071 5.223711 5.555467 26 C 3.252569 2.522730 1.519439 2.531581 3.013198 27 C 3.901848 3.609173 2.533759 3.604255 3.642647 28 C 4.464423 4.744932 3.805772 4.752958 4.655995 29 C 4.516104 5.091702 4.348001 5.118654 5.136579 30 C 3.955616 4.385736 3.843151 4.429804 4.712375 31 C 3.280473 3.093661 2.554042 3.137766 3.689550 32 H 3.127972 4.465151 5.112065 6.634437 7.549208 33 H 1.081818 2.835320 3.696114 4.727705 5.892801 34 H 4.684854 2.641757 1.925450 2.490655 3.034816 35 H 4.659274 2.757717 2.164063 1.094464 2.151424 36 H 7.965610 5.605506 5.841497 4.944116 5.710943 37 H 8.836357 6.577477 6.872985 6.320293 7.014783 38 H 10.449376 8.351790 8.606137 8.278896 8.827538 39 H 9.031811 7.174486 6.919853 7.059922 7.207089 40 H 7.100963 4.990138 4.576317 4.590881 4.797942 41 H 4.392382 3.862852 2.732500 3.840446 3.757396 42 H 5.333015 6.139606 5.431476 6.168913 6.103258 43 H 4.450209 5.054825 4.690715 5.112632 5.449399 44 H 2.654833 1.091861 2.191284 2.684100 4.146066 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175622 4.193677 2.780531 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211821 5.753253 10.334797 6.777229 27 C 4.871326 7.233313 6.581509 10.626098 7.424087 28 C 6.121985 8.517957 7.931630 11.975368 8.805235 29 C 6.565183 8.951714 8.557412 12.993809 9.577493 30 C 5.853061 8.155462 7.944946 12.765803 9.093029 31 C 4.509653 6.790831 6.584661 11.501693 7.752116 32 H 7.064420 8.521715 7.756472 10.193268 8.079517 33 H 5.514235 7.236801 7.077893 11.541427 8.081077 34 H 2.488366 4.249094 3.241472 7.155451 3.851218 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771261 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897610 6.990264 42 H 7.629184 10.017768 9.635476 14.022760 10.651789 43 H 6.494493 8.698524 8.632659 13.637801 9.852164 44 H 3.084756 4.701800 4.655411 9.624159 5.808407 45 H 2.638943 3.937072 3.487878 7.937749 4.365936 46 H 2.766976 4.825594 4.180555 8.536402 5.059805 47 H 2.708564 4.544176 4.408536 9.406415 5.572401 48 H 3.437493 5.731137 5.398194 10.209327 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072672 9.121503 9.072824 7.945258 6.722277 27 C 8.779721 9.701893 9.458161 8.216737 7.113579 28 C 10.160798 11.087896 10.827323 9.568471 8.485932 29 C 10.891724 11.916411 11.784730 10.585184 9.424406 30 C 10.338808 11.457869 11.486555 10.383865 9.140116 31 C 8.975867 10.114291 10.197470 9.143246 7.870939 32 H 9.061000 9.637410 9.322218 8.368419 7.706133 33 H 9.089343 10.146015 10.312735 9.439435 8.297414 34 H 5.212455 6.096704 5.912686 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176604 8.799594 7.502376 6.498114 42 H 11.971390 12.987704 12.831032 11.612760 10.471563 43 H 11.046836 12.216717 12.331116 11.278595 10.004511 44 H 6.798357 7.973107 8.295025 7.509540 6.250704 45 H 5.389912 6.443350 6.649805 5.852745 4.671711 46 H 6.402906 7.386546 7.277234 6.131819 4.910143 47 H 6.747116 7.899005 8.071533 7.124629 5.824913 48 H 7.806620 8.904873 8.910325 7.801074 6.525434 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393996 1.385128 32 H 5.123573 5.023124 5.582657 6.192710 6.266754 33 H 3.349685 4.190865 4.594460 4.329884 3.505480 34 H 3.189672 3.605256 4.991235 5.874858 5.631661 35 H 2.730115 3.991130 4.939836 5.003110 4.067249 36 H 7.256183 8.303953 9.581468 9.978697 9.132875 37 H 8.384247 9.227665 10.590394 11.205999 10.530962 38 H 10.109963 10.736321 12.122936 12.919474 12.413292 39 H 8.162552 8.251721 9.556347 10.668227 10.607056 40 H 5.880369 6.153290 7.509238 8.503335 8.314527 41 H 2.149218 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886476 4.169325 5.142506 5.207092 4.245509 45 H 3.452359 4.429751 5.663904 6.125356 5.460619 46 H 3.366952 3.676534 4.786202 5.527836 5.329522 47 H 4.011891 4.693172 5.619038 5.980393 5.465027 48 H 2.673081 3.129213 3.896206 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757247 0.000000 33 H 2.927145 4.162106 0.000000 34 H 4.428814 5.342996 5.237528 0.000000 35 H 2.810152 7.019533 4.429974 3.502278 0.000000 36 H 7.772070 9.374205 8.074723 5.289967 5.190198 37 H 9.150698 9.537904 9.184137 5.763887 6.831058 38 H 11.055705 10.491199 10.973467 7.134442 8.951999 39 H 9.438473 8.343281 9.794088 5.010616 8.070083 40 H 7.100614 7.114089 7.731231 2.713404 5.607697 41 H 3.368978 4.895052 4.883770 3.168806 4.475505 42 H 3.388161 6.865725 5.095605 6.928738 6.007463 43 H 2.136758 6.983765 3.771913 6.552545 4.550468 44 H 2.965225 5.171315 2.556059 3.554726 2.462538 45 H 4.145811 4.707146 3.725305 2.417713 3.245375 46 H 4.338605 7.418162 6.386851 2.590286 3.061165 47 H 4.487548 8.573833 6.703906 3.866606 2.511860 48 H 3.169496 7.583632 5.752453 3.683032 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234426 7.432136 5.485975 42 H 11.039996 12.288501 13.995238 11.657792 9.532399 43 H 9.621761 11.153648 13.138343 11.556382 9.225888 44 H 5.560181 6.821118 8.793632 8.039182 5.806139 45 H 4.832520 5.591493 7.306744 6.366943 4.284132 46 H 5.849697 6.833035 8.404948 6.367759 4.052729 47 H 5.452439 6.920020 8.816345 7.554679 5.195026 48 H 6.739084 8.085733 9.890803 8.069294 5.696033 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216045 4.705935 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471084 6.488716 6.182402 4.678393 4.365543 47 H 4.830412 6.896402 6.074001 4.789840 4.920343 48 H 3.436950 5.176188 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8167767657 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000005 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 743. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 617. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000648 0.000000504 0.000001853 2 9 -0.000001028 0.000000571 0.000001514 3 9 -0.000003169 0.000000083 -0.000001114 4 8 -0.000000623 -0.000000151 -0.000000415 5 7 0.000000167 -0.000000171 -0.000000188 6 7 0.000000446 -0.000000392 -0.000001000 7 7 0.000000036 -0.000000416 -0.000000736 8 7 0.000000450 0.000000096 0.000000350 9 7 0.000003097 -0.000001166 -0.000002225 10 6 0.000000326 -0.000000306 -0.000001295 11 6 0.000000004 0.000000158 -0.000000012 12 6 0.000000146 0.000000128 0.000000287 13 6 -0.000000645 0.000000097 0.000000201 14 6 -0.000000625 0.000000478 0.000000912 15 6 -0.000001456 0.000000448 0.000000832 16 6 0.000000071 0.000000331 0.000000995 17 6 0.000001357 0.000000317 0.000001368 18 6 0.000001095 -0.000000027 0.000000577 19 6 0.000002558 -0.000000921 -0.000001996 20 6 0.000001537 -0.000000236 -0.000000027 21 6 0.000002318 -0.000000298 0.000000179 22 6 0.000002771 -0.000000535 -0.000000488 23 6 0.000002406 -0.000000742 -0.000001114 24 6 0.000001500 -0.000000654 -0.000001277 25 6 0.000001203 -0.000000451 -0.000000779 26 6 -0.000001395 0.000000285 0.000000131 27 6 -0.000001921 0.000000077 -0.000000522 28 6 -0.000002528 0.000000176 -0.000000552 29 6 -0.000002769 0.000000435 0.000000147 30 6 -0.000002184 0.000000560 0.000000774 31 6 -0.000001501 0.000000470 0.000000782 32 1 0.000000374 -0.000000690 -0.000001913 33 1 -0.000000109 0.000000150 0.000000507 34 1 -0.000000130 -0.000000160 -0.000000444 35 1 -0.000000720 0.000000622 0.000001452 36 1 0.000001872 0.000000297 0.000001710 37 1 0.000002601 -0.000000115 0.000000732 38 1 0.000003293 -0.000000551 -0.000000302 39 1 0.000001241 -0.000000808 -0.000001976 40 1 0.000000552 -0.000000372 -0.000000946 41 1 -0.000001818 -0.000000053 -0.000000978 42 1 -0.000003280 0.000000486 0.000000086 43 1 -0.000002299 0.000000744 0.000001303 44 1 0.000000261 0.000000258 0.000000955 45 1 0.000000764 -0.000000049 0.000000226 46 1 -0.000001434 0.000000293 0.000000269 47 1 -0.000001459 0.000000638 0.000001328 48 1 -0.000001999 0.000000559 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000036 Search for a local minimum. Step number 56 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 56 DE= 4.50D-11 DEPred=-2.34D-12 R=-1.92D+01 Trust test=-1.92D+01 RLast= 3.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 ITU= -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00166 0.00243 0.00347 0.00411 0.00593 Eigenvalues --- 0.00808 0.00840 0.00956 0.01237 0.01613 Eigenvalues --- 0.01696 0.01824 0.01927 0.02021 0.02046 Eigenvalues --- 0.02099 0.02119 0.02127 0.02129 0.02170 Eigenvalues --- 0.02175 0.02185 0.02207 0.02216 0.02225 Eigenvalues --- 0.02234 0.02243 0.02265 0.02280 0.02364 Eigenvalues --- 0.02423 0.02502 0.03644 0.04359 0.04572 Eigenvalues --- 0.04993 0.05084 0.05358 0.05427 0.05575 Eigenvalues --- 0.05627 0.05862 0.06424 0.06900 0.07041 Eigenvalues --- 0.08168 0.08406 0.08673 0.09663 0.12377 Eigenvalues --- 0.14919 0.15517 0.15625 0.15836 0.15945 Eigenvalues --- 0.15987 0.15997 0.16000 0.16009 0.16028 Eigenvalues --- 0.16036 0.16058 0.16135 0.16646 0.18204 Eigenvalues --- 0.18544 0.19438 0.20518 0.22043 0.22231 Eigenvalues --- 0.22853 0.23047 0.23406 0.23709 0.23800 Eigenvalues --- 0.24321 0.24493 0.24882 0.24974 0.25177 Eigenvalues --- 0.25191 0.25383 0.25571 0.26213 0.26357 Eigenvalues --- 0.28964 0.29819 0.29923 0.30942 0.32678 Eigenvalues --- 0.33241 0.33749 0.34443 0.34510 0.34557 Eigenvalues --- 0.34653 0.34791 0.35014 0.35264 0.35394 Eigenvalues --- 0.35431 0.35450 0.35487 0.35522 0.35598 Eigenvalues --- 0.35809 0.35956 0.36357 0.36765 0.37635 Eigenvalues --- 0.39065 0.41036 0.41489 0.41892 0.42316 Eigenvalues --- 0.43159 0.44998 0.45201 0.45592 0.46114 Eigenvalues --- 0.46424 0.46698 0.46917 0.47139 0.47638 Eigenvalues --- 0.48006 0.48728 0.48857 0.50969 0.51487 Eigenvalues --- 0.52176 0.53245 0.54346 0.55368 0.58401 Eigenvalues --- 0.62671 0.67450 1.22876 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.48537857D-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= 1.65715609D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 -0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 -0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00000 0.00000 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95885 D8 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01255 D11 -3.13623 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0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.414845D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890922 8.120054 6.735566 2 9 0 -1.792281 10.948071 2.995959 3 9 0 2.395536 9.331940 -0.055781 4 8 0 1.184364 8.321253 4.471355 5 7 0 1.088256 11.290219 4.951494 6 7 0 2.380363 11.058413 5.302322 7 7 0 2.202654 12.983980 4.100519 8 7 0 -0.465262 7.306576 6.529040 9 7 0 3.545361 3.962387 12.095253 10 6 0 2.996078 12.105591 4.768808 11 6 0 1.008403 12.429735 4.233446 12 6 0 0.044448 10.326069 5.219840 13 6 0 0.057027 9.133083 4.227820 14 6 0 -1.258192 8.307035 4.409633 15 6 0 -1.273050 7.083616 3.494301 16 6 0 -1.414258 7.885438 5.841030 17 6 0 -2.157942 7.390898 8.100525 18 6 0 -0.863407 7.021897 7.818245 19 6 0 2.793417 4.484324 11.367636 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238778 6.213866 10.098965 22 6 0 0.646697 5.595317 10.963374 23 6 0 1.877528 5.119690 10.482013 24 6 0 2.200559 5.275781 9.125386 25 6 0 1.305185 5.895235 8.269615 26 6 0 0.174644 9.632800 2.797734 27 6 0 1.247085 9.243675 1.993660 28 6 0 1.349124 9.725636 0.697483 29 6 0 0.418744 10.595248 0.149052 30 6 0 -0.651654 10.995789 0.941803 31 6 0 -0.751194 10.512506 2.236063 32 1 0 4.063573 12.240973 4.877278 33 1 0 0.069778 12.810149 3.853186 34 1 0 1.018972 7.872683 5.320254 35 1 0 -2.098627 8.958666 4.150987 36 1 0 -2.715095 7.262436 9.017293 37 1 0 -1.179703 6.586959 10.490857 38 1 0 0.397446 5.479964 12.012701 39 1 0 3.150559 4.908546 8.751943 40 1 0 1.553067 6.010459 7.220102 41 1 0 1.996152 8.568481 2.387281 42 1 0 0.533567 10.950595 -0.868305 43 1 0 -1.405620 11.680480 0.570740 44 1 0 -0.909611 10.855324 5.177148 45 1 0 0.183269 9.948503 6.235617 46 1 0 -0.412619 6.443313 3.702537 47 1 0 -2.183880 6.499848 3.644637 48 1 0 -1.230619 7.386445 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815533 0.000000 3 F 8.691242 5.427965 0.000000 4 O 4.666379 4.235255 4.794099 0.000000 5 N 5.391356 3.498382 5.533231 3.009075 0.000000 6 N 6.202790 4.768904 5.629405 3.100478 1.358807 7 N 7.519692 4.617843 5.536192 4.787009 2.198833 8 N 2.566754 5.244438 7.459633 2.825758 4.557574 9 N 9.350839 12.652563 13.334235 9.093835 10.524627 10 C 7.376274 5.235573 5.597361 4.206186 2.082784 11 C 6.327614 3.401549 5.469729 4.119124 1.349246 12 C 3.972446 2.950612 5.860724 2.424650 1.446074 13 C 4.000678 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042828 5.860041 2.443377 3.833904 15 C 3.767958 3.930899 5.578223 2.919805 5.039315 16 C 1.742348 4.197268 7.167934 2.969643 4.318146 17 C 1.712320 6.232478 9.540814 5.020701 5.971507 18 C 2.547344 6.287455 8.829342 4.133202 5.499620 19 C 8.184517 11.527950 12.415802 8.054177 9.507611 20 C 3.979976 7.575137 9.565449 4.821160 6.289248 21 C 4.688270 8.676334 10.944444 6.175468 7.350295 22 C 6.063284 9.903550 11.766161 7.061595 8.292743 23 C 6.765808 10.172439 11.360302 6.845326 8.323762 24 C 6.302722 9.256755 10.039136 5.653986 7.404867 25 C 4.991036 7.933278 9.072597 4.508541 6.337416 26 C 5.214654 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600327 28 C 7.550783 4.079922 1.348103 4.030080 4.540108 29 C 7.775772 3.621877 2.354912 4.943635 4.898437 30 C 6.844842 2.350077 3.612330 4.793938 4.380822 31 C 5.527005 1.360522 4.067947 3.680286 3.370754 32 H 8.294589 6.285060 5.964888 4.880453 3.124412 33 H 6.250668 2.769374 5.726003 4.666328 2.133955 34 H 4.165522 4.771112 5.738128 0.974269 3.438072 35 H 2.830380 2.320705 6.167149 3.359607 4.029041 36 H 2.443911 7.119828 10.617064 6.082139 6.871625 37 H 4.402371 8.692989 11.469473 6.695595 7.612413 38 H 6.755116 10.770178 12.824911 8.097164 9.170438 39 H 7.132956 9.697365 9.884962 5.816866 7.708584 40 H 4.943097 7.308540 8.042416 3.609892 5.765284 41 H 6.556840 4.514993 2.590546 2.250219 3.848029 42 H 8.806699 4.510223 2.597531 5.987399 5.856030 43 H 7.272402 2.562736 4.511868 5.762571 5.055959 44 H 3.719672 2.354845 6.374028 3.362200 2.057067 45 H 3.611624 3.923942 6.697459 2.600530 2.065956 46 H 4.260600 4.763986 5.509524 2.582266 5.225421 47 H 3.560732 4.512296 6.533367 3.917403 5.946630 48 H 4.658812 3.647507 4.815329 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866078 6.726694 0.000000 9 N 9.892155 12.128800 7.632262 0.000000 10 C 1.326771 1.359301 6.173317 10.967693 0.000000 11 C 2.214789 1.323288 5.804154 11.829630 2.083874 12 C 2.449415 3.602114 3.330337 10.001207 3.475953 13 C 3.203021 4.410139 2.984046 10.039974 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693451 6.874759 3.148312 10.340963 6.713423 16 C 4.975654 6.488957 1.307299 8.894012 6.197613 17 C 6.471231 8.142322 2.311242 7.761457 7.739030 18 C 5.757202 7.666071 1.378988 6.862262 7.073799 19 C 8.954178 11.198399 6.480441 1.169301 10.083120 20 C 6.252327 8.352134 2.458021 5.398700 7.561385 21 C 7.303241 9.368905 3.740277 4.834670 8.578303 22 C 8.055963 10.203535 4.881411 3.514237 9.288482 23 C 7.896232 10.132928 5.088922 2.592983 9.093661 24 C 6.934478 9.201392 4.239309 3.514770 8.139958 25 C 6.051384 8.272673 2.855866 4.836300 7.326888 26 C 3.629123 4.128012 4.443360 11.399964 4.237961 27 C 3.940157 4.397937 5.220552 11.628252 4.353273 28 C 4.903497 4.788107 6.568935 12.959462 4.995230 29 C 5.533413 4.949996 7.231948 14.017214 5.501448 30 C 5.311419 4.698666 6.697929 13.837743 5.402182 31 C 4.416629 4.278972 5.365576 12.592382 4.795286 32 H 2.100548 2.149055 6.898329 10.995576 1.081499 33 H 3.241508 2.154194 6.142945 12.581503 3.146108 34 H 3.464475 5.386485 1.996144 8.220320 4.704312 35 H 5.078963 5.891240 3.324518 10.951199 6.020038 36 H 7.360309 9.005275 3.354861 7.717348 8.609487 37 H 7.719383 9.653944 4.089532 5.638146 8.979660 38 H 8.948757 11.053129 5.843913 3.495601 10.155088 39 H 7.093233 9.367332 4.875040 3.496971 8.227192 40 H 5.462979 7.667057 2.496225 5.650746 6.726199 41 H 3.852901 4.740724 4.980475 10.856375 4.379802 42 H 6.441965 5.622252 8.306458 15.031959 6.258995 43 H 6.091674 5.213261 7.450950 14.727375 6.097494 44 H 3.298613 3.921288 3.823437 10.734036 4.121203 45 H 2.632520 4.225006 2.736142 9.026217 3.836202 46 H 5.626652 7.055379 2.955861 9.605118 6.694591 47 H 6.660387 7.841777 3.453149 10.520258 7.714925 48 H 5.889598 6.772061 4.155994 11.298819 6.748023 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431189 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859382 3.902152 2.550975 1.528008 0.000000 16 C 5.394835 2.910392 2.514706 1.500332 2.483947 17 C 7.097177 4.665200 4.789483 3.907881 4.700505 18 C 6.752715 4.300402 4.265613 3.664160 4.343743 19 C 10.826472 8.915055 8.948507 8.913050 9.234818 20 C 7.606430 5.292343 5.288229 4.924284 5.460378 21 C 8.636944 6.387197 6.563511 6.147280 6.741496 22 C 9.598543 7.465313 7.630936 7.343945 7.854139 23 C 9.655916 7.626075 7.650913 7.540935 7.912727 24 C 8.748220 6.738509 6.592394 6.587092 6.858814 25 C 7.686249 5.524751 5.327069 5.223709 5.555463 26 C 3.252579 2.522731 1.519439 2.531579 3.013199 27 C 3.901870 3.609176 2.533760 3.604252 3.642645 28 C 4.464445 4.744936 3.805773 4.752955 4.655992 29 C 4.516117 5.091704 4.348000 5.118651 5.136577 30 C 3.955617 4.385737 3.843151 4.429801 4.712375 31 C 3.280471 3.093661 2.554041 3.137763 3.689551 32 H 3.127972 4.465151 5.112062 6.634436 7.549205 33 H 1.081818 2.835320 3.696123 4.727703 5.892806 34 H 4.684868 2.641758 1.925451 2.490656 3.034814 35 H 4.659265 2.757718 2.164063 1.094464 2.151425 36 H 7.965589 5.605494 5.841492 4.944116 5.710946 37 H 8.836347 6.577470 6.872983 6.320293 7.014783 38 H 10.449373 8.351784 8.606134 8.278895 8.827536 39 H 9.031829 7.174485 6.919852 7.059920 7.207083 40 H 7.100977 4.990137 4.576316 4.590879 4.797936 41 H 4.392408 3.862856 2.732501 3.840444 3.757392 42 H 5.333028 6.139608 5.431475 6.168909 6.103256 43 H 4.450203 5.054825 4.690714 5.112628 5.449399 44 H 2.654830 1.091861 2.191284 2.684095 4.146063 45 H 3.293333 1.092533 2.170737 2.847182 4.224128 46 H 6.175631 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699646 3.506522 2.169802 1.092244 48 H 5.800592 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229399 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211817 5.753251 10.334796 6.777228 27 C 4.871325 7.233311 6.581509 10.626099 7.424088 28 C 6.121983 8.517954 7.931629 11.975370 8.805235 29 C 6.565179 8.951708 8.557410 12.993810 9.577491 30 C 5.853057 8.155454 7.944942 12.765801 9.093026 31 C 4.509649 6.790824 6.584656 11.501690 7.752112 32 H 7.064427 8.521725 7.756492 10.193314 8.079546 33 H 5.514224 7.236774 7.077879 11.541427 8.081068 34 H 2.488369 4.249095 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799584 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409632 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897613 6.990266 42 H 7.629180 10.017763 9.635473 14.022761 10.651788 43 H 6.494488 8.698515 8.632654 13.637798 9.852159 44 H 3.084741 4.701777 4.655393 9.624147 5.808392 45 H 2.638945 3.937067 3.487874 7.937742 4.365931 46 H 2.766976 4.825595 4.180553 8.536396 5.059801 47 H 2.708564 4.544181 4.408536 9.406410 5.572399 48 H 3.437493 5.731139 5.398193 10.209322 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072823 7.945258 6.722276 27 C 8.779721 9.701894 9.458163 8.216739 7.113581 28 C 10.160798 11.087896 10.827325 9.568474 8.485934 29 C 10.891722 11.916410 11.784730 10.585186 9.424407 30 C 10.338804 11.457866 11.486553 10.383864 9.140115 31 C 8.975862 10.114287 10.197467 9.143244 7.870937 32 H 9.061029 9.637445 9.322259 8.368461 7.706169 33 H 9.089329 10.146004 10.312732 9.439439 8.297416 34 H 5.212455 6.096703 5.912684 4.755951 3.562435 35 H 6.809655 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275315 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367149 9.176606 8.799597 7.502380 6.498117 42 H 11.971388 12.987703 12.831032 11.612761 10.471563 43 H 11.046830 12.216712 12.331113 11.278593 10.004509 44 H 6.798340 7.973091 8.295012 7.509529 6.250692 45 H 5.389907 6.443344 6.649799 5.852739 4.671705 46 H 6.402902 7.386542 7.277228 6.131812 4.910137 47 H 6.747115 7.899003 8.071529 7.124623 5.824909 48 H 7.806618 8.904870 8.910320 7.801068 6.525429 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719876 2.393995 1.385128 32 H 5.123557 5.023112 5.582637 6.192681 6.266723 33 H 3.349705 4.190898 4.594498 4.329916 3.505499 34 H 3.189673 3.605258 4.991237 5.874859 5.631662 35 H 2.730112 3.991125 4.939830 5.003103 4.067242 36 H 7.256179 8.303950 9.581464 9.978691 9.132866 37 H 8.384244 9.227665 10.590393 11.205996 10.530957 38 H 10.109961 10.736321 12.122936 12.919472 12.413288 39 H 8.162552 8.251724 9.556351 10.668230 10.607056 40 H 5.880369 6.153292 7.509240 8.503336 8.314526 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886483 4.169334 5.142516 5.207102 4.245518 45 H 3.452359 4.429750 5.663904 6.125357 5.460620 46 H 3.366953 3.676535 4.786202 5.527837 5.329524 47 H 4.011891 4.693169 5.619034 5.980390 5.465026 48 H 2.673081 3.129208 3.896201 4.276420 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757222 0.000000 33 H 2.927157 4.162106 0.000000 34 H 4.428814 5.343012 5.237540 0.000000 35 H 2.810147 7.019526 4.429964 3.502281 0.000000 36 H 7.772061 9.374213 8.074690 5.289967 5.190198 37 H 9.150692 9.537929 9.184115 5.763887 6.831059 38 H 11.055700 10.491234 10.973452 7.134441 8.952000 39 H 9.438472 8.343327 9.794098 5.010615 8.070082 40 H 7.100612 7.114124 7.731238 2.713403 5.607696 41 H 3.368978 4.895050 4.883804 3.168808 4.475501 42 H 3.388161 6.865693 5.095638 6.928739 6.007455 43 H 2.136758 6.983730 3.771923 6.552545 4.550461 44 H 2.965232 5.171315 2.556055 3.554724 2.462534 45 H 4.145812 4.707150 3.725301 2.417710 3.245383 46 H 4.338607 7.418165 6.386862 2.590282 3.061165 47 H 4.487548 8.573831 6.703906 3.866605 2.511860 48 H 3.169499 7.583623 5.752464 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926389 10.234428 7.432140 5.485978 42 H 11.039989 12.288498 13.995237 11.657795 9.532400 43 H 9.621751 11.153641 13.138338 11.556381 9.225886 44 H 5.560155 6.821099 8.793616 8.039173 5.806131 45 H 4.832514 5.591489 7.306738 6.366936 4.284128 46 H 5.849700 6.833033 8.404944 6.367751 4.052721 47 H 5.452445 6.920021 8.816343 7.554672 5.195020 48 H 6.739087 8.085732 9.890800 8.069287 5.696027 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632112 6.216055 4.705943 0.000000 45 H 4.472213 7.182799 6.133118 1.771176 0.000000 46 H 3.471083 6.488718 6.182404 4.678388 4.365540 47 H 4.830409 6.896398 6.074000 4.789835 4.920345 48 H 3.436943 5.176186 4.688483 4.427336 4.788810 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8170677058 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000006 0.000001 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2251 214. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2550. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 3285 1961. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000718 0.000000535 0.000001891 2 9 -0.000000935 0.000000671 0.000001396 3 9 -0.000003017 0.000000026 -0.000001223 4 8 -0.000000623 0.000000007 -0.000000652 5 7 0.000000431 0.000000009 -0.000000250 6 7 0.000000251 -0.000000370 -0.000001004 7 7 0.000000108 -0.000000027 -0.000000736 8 7 0.000000349 0.000000044 0.000000405 9 7 0.000003043 -0.000001211 -0.000002328 10 6 0.000000245 -0.000000630 -0.000001265 11 6 -0.000000074 -0.000000318 -0.000000163 12 6 0.000000254 0.000000002 0.000000348 13 6 -0.000000560 0.000000270 0.000000232 14 6 -0.000000750 0.000000272 0.000000941 15 6 -0.000001428 0.000000524 0.000000834 16 6 0.000000121 0.000000280 0.000000976 17 6 0.000001339 0.000000189 0.000001407 18 6 0.000001130 0.000000099 0.000000586 19 6 0.000002795 -0.000000921 -0.000001661 20 6 0.000001518 -0.000000205 -0.000000019 21 6 0.000002277 -0.000000249 0.000000143 22 6 0.000002668 -0.000000525 -0.000000375 23 6 0.000002281 -0.000000732 -0.000001246 24 6 0.000001598 -0.000000687 -0.000001442 25 6 0.000001140 -0.000000403 -0.000000823 26 6 -0.000001337 0.000000221 0.000000256 27 6 -0.000001923 0.000000169 -0.000000406 28 6 -0.000002692 0.000000232 -0.000000415 29 6 -0.000002727 0.000000422 0.000000083 30 6 -0.000002238 0.000000578 0.000000830 31 6 -0.000001550 0.000000460 0.000000843 32 1 0.000000384 -0.000000650 -0.000001881 33 1 -0.000000130 0.000000244 0.000000541 34 1 -0.000000301 -0.000000077 -0.000000476 35 1 -0.000000654 0.000000518 0.000001514 36 1 0.000001856 0.000000280 0.000001701 37 1 0.000002617 -0.000000139 0.000000734 38 1 0.000003290 -0.000000558 -0.000000291 39 1 0.000001258 -0.000000821 -0.000001978 40 1 0.000000564 -0.000000392 -0.000000918 41 1 -0.000001810 -0.000000082 -0.000000991 42 1 -0.000003293 0.000000495 0.000000077 43 1 -0.000002281 0.000000741 0.000001286 44 1 0.000000325 0.000000264 0.000000910 45 1 0.000000700 -0.000000014 0.000000181 46 1 -0.000001450 0.000000281 0.000000269 47 1 -0.000001470 0.000000635 0.000001318 48 1 -0.000002019 0.000000541 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000185 RMS 0.000000044 Search for a local minimum. Step number 57 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 57 DE= -3.73D-11 DEPred=-3.41D-12 R= 1.09D+01 Trust test= 1.09D+01 RLast= 4.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 ITU= 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00229 0.00346 0.00413 0.00592 Eigenvalues --- 0.00804 0.00838 0.00955 0.01235 0.01612 Eigenvalues --- 0.01695 0.01824 0.01927 0.02023 0.02046 Eigenvalues --- 0.02100 0.02120 0.02127 0.02131 0.02173 Eigenvalues --- 0.02180 0.02186 0.02207 0.02216 0.02225 Eigenvalues --- 0.02235 0.02243 0.02265 0.02281 0.02379 Eigenvalues --- 0.02426 0.02508 0.03643 0.04360 0.04575 Eigenvalues --- 0.04995 0.05087 0.05360 0.05418 0.05573 Eigenvalues --- 0.05628 0.05866 0.06383 0.06918 0.07039 Eigenvalues --- 0.08172 0.08408 0.08693 0.09659 0.12359 Eigenvalues --- 0.14907 0.15507 0.15630 0.15822 0.15944 Eigenvalues --- 0.15987 0.15997 0.16000 0.16009 0.16029 Eigenvalues --- 0.16036 0.16058 0.16134 0.16635 0.18088 Eigenvalues --- 0.18557 0.19451 0.20514 0.22043 0.22240 Eigenvalues --- 0.22854 0.23039 0.23422 0.23708 0.23800 Eigenvalues --- 0.24339 0.24504 0.24891 0.24976 0.25172 Eigenvalues --- 0.25218 0.25388 0.25575 0.26226 0.26373 Eigenvalues --- 0.29001 0.29821 0.29914 0.30942 0.32701 Eigenvalues --- 0.33251 0.33727 0.34446 0.34510 0.34556 Eigenvalues --- 0.34654 0.34788 0.35012 0.35265 0.35394 Eigenvalues --- 0.35433 0.35451 0.35487 0.35522 0.35606 Eigenvalues --- 0.35810 0.35956 0.36353 0.36770 0.37678 Eigenvalues --- 0.39052 0.41011 0.41490 0.41874 0.42316 Eigenvalues --- 0.43159 0.45002 0.45208 0.45602 0.46187 Eigenvalues --- 0.46417 0.46697 0.46916 0.47139 0.47638 Eigenvalues --- 0.48005 0.48723 0.48904 0.51006 0.51430 Eigenvalues --- 0.52192 0.53248 0.54351 0.55369 0.58390 Eigenvalues --- 0.62668 0.67436 1.22910 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-2.26145267D-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= 1.69821724D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -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 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.293403D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890930 8.120036 6.735565 2 9 0 -1.792291 10.948072 2.995951 3 9 0 2.395538 9.331947 -0.055775 4 8 0 1.184357 8.321259 4.471354 5 7 0 1.088259 11.290215 4.951495 6 7 0 2.380359 11.058405 5.302349 7 7 0 2.202684 12.983957 4.100519 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545373 3.962400 12.095252 10 6 0 2.996090 12.105571 4.768833 11 6 0 1.008428 12.429721 4.233430 12 6 0 0.044440 10.326075 5.219836 13 6 0 0.057019 9.133087 4.227818 14 6 0 -1.258199 8.307036 4.409635 15 6 0 -1.273058 7.083619 3.494301 16 6 0 -1.414262 7.885436 5.841031 17 6 0 -2.157947 7.390882 8.100523 18 6 0 -0.863408 7.021894 7.818245 19 6 0 2.793427 4.484336 11.367637 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238777 6.213863 10.098964 22 6 0 0.646700 5.595317 10.963373 23 6 0 1.877534 5.119699 10.482013 24 6 0 2.200567 5.275794 9.125387 25 6 0 1.305191 5.895244 8.269616 26 6 0 0.174636 9.632802 2.797732 27 6 0 1.247081 9.243680 1.993662 28 6 0 1.349122 9.725641 0.697485 29 6 0 0.418742 10.595251 0.149051 30 6 0 -0.651659 10.995789 0.941798 31 6 0 -0.751203 10.512506 2.236058 32 1 0 4.063584 12.240948 4.877322 33 1 0 0.069811 12.810137 3.853150 34 1 0 1.018965 7.872690 5.320254 35 1 0 -2.098635 8.958667 4.150992 36 1 0 -2.715101 7.262411 9.017289 37 1 0 -1.179705 6.586949 10.490856 38 1 0 0.397448 5.479961 12.012700 39 1 0 3.150570 4.908565 8.751945 40 1 0 1.553073 6.010472 7.220104 41 1 0 1.996147 8.568488 2.387285 42 1 0 0.533567 10.950598 -0.868306 43 1 0 -1.405625 11.680479 0.570733 44 1 0 -0.909613 10.855337 5.177133 45 1 0 0.183250 9.948512 6.235615 46 1 0 -0.412626 6.443317 3.702532 47 1 0 -2.183887 6.499851 3.644638 48 1 0 -1.230631 7.386450 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815548 0.000000 3 F 8.691247 5.427965 0.000000 4 O 4.666380 4.235256 4.794095 0.000000 5 N 5.391371 3.498398 5.533222 3.009064 0.000000 6 N 6.202790 4.768926 5.629421 3.100474 1.358807 7 N 7.519714 4.617870 5.536168 4.786989 2.198833 8 N 2.566754 5.244445 7.459632 2.825756 4.557569 9 N 9.350838 12.652571 13.334227 9.093837 10.524615 10 C 7.376281 5.235600 5.597365 4.206173 2.082784 11 C 6.327641 3.401568 5.469694 4.119104 1.349246 12 C 3.972460 2.950615 5.860718 2.424649 1.446074 13 C 4.000683 2.869080 4.884403 1.410413 2.498072 14 C 2.847934 3.042832 5.860045 2.443377 3.833905 15 C 3.767952 3.930897 5.578227 2.919807 5.039314 16 C 1.742348 4.197276 7.167935 2.969642 4.318148 17 C 1.712320 6.232492 9.540815 5.020704 5.971518 18 C 2.547344 6.287465 8.829341 4.133203 5.499620 19 C 8.184517 11.527958 12.415796 8.054179 9.507599 20 C 3.979975 7.575146 9.565447 4.821160 6.289243 21 C 4.688270 8.676344 10.944442 6.175470 7.350293 22 C 6.063283 9.903559 11.766158 7.061597 8.292739 23 C 6.765808 10.172447 11.360297 6.845327 8.323752 24 C 6.302722 9.256762 10.039130 5.653986 7.404853 25 C 4.991036 7.933285 9.072592 4.508541 6.337404 26 C 5.214660 2.374453 3.628419 2.353867 2.867127 27 C 6.393071 3.625923 2.350944 2.644571 3.600320 28 C 7.550789 4.079921 1.348103 4.030077 4.540103 29 C 7.775781 3.621876 2.354912 4.943633 4.898438 30 C 6.844853 2.350077 3.612331 4.793937 4.380830 31 C 5.527016 1.360522 4.067947 3.680286 3.370764 32 H 8.294591 6.285090 5.964907 4.880443 3.124412 33 H 6.250708 2.769387 5.725950 4.666307 2.133955 34 H 4.165521 4.771113 5.738125 0.974269 3.438060 35 H 2.830379 2.320711 6.167157 3.359607 4.029047 36 H 2.443911 7.119845 10.617066 6.082142 6.871640 37 H 4.402370 8.693000 11.469473 6.695597 7.612417 38 H 6.755116 10.770189 12.824908 8.097166 9.170435 39 H 7.132956 9.697370 9.884954 5.816866 7.708566 40 H 4.943097 7.308545 8.042410 3.609891 5.765269 41 H 6.556842 4.514993 2.590545 2.250215 3.848017 42 H 8.806708 4.510222 2.597532 5.987397 5.856032 43 H 7.272415 2.562735 4.511868 5.762570 5.055971 44 H 3.719704 2.354841 6.374015 3.362200 2.057067 45 H 3.611628 3.923940 6.697459 2.600536 2.065955 46 H 4.260594 4.763985 5.509523 2.582268 5.225417 47 H 3.560722 4.512296 6.533373 3.917404 5.946630 48 H 4.658806 3.647501 4.815337 3.288239 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866059 6.726684 0.000000 9 N 9.892121 12.128770 7.632262 0.000000 10 C 1.326771 1.359301 6.173299 10.967650 0.000000 11 C 2.214789 1.323288 5.804151 11.829617 2.083874 12 C 2.449414 3.602114 3.330340 10.001211 3.475952 13 C 3.203026 4.410135 2.984047 10.039976 4.215032 14 C 4.648233 5.826393 2.474176 10.050814 5.714618 15 C 5.693454 6.874756 3.148317 10.340969 6.713424 16 C 4.975646 6.488960 1.307299 8.894012 6.197608 17 C 6.471223 8.142336 2.311242 7.761456 7.739028 18 C 5.757184 7.666069 1.378988 6.862262 7.073783 19 C 8.954145 11.198372 6.480441 1.169301 10.083080 20 C 6.252302 8.352123 2.458021 5.398700 7.561360 21 C 7.303217 9.368899 3.740277 4.834670 8.578280 22 C 8.055935 10.203522 4.881411 3.514238 9.288454 23 C 7.896200 10.132905 5.088922 2.592983 9.093624 24 C 6.934445 9.201363 4.239310 3.514769 8.139918 25 C 6.051354 8.272649 2.855866 4.836299 7.326853 26 C 3.629141 4.128011 4.443361 11.399965 4.237974 27 C 3.940172 4.397920 5.220551 11.628249 4.353278 28 C 4.903517 4.788092 6.568935 12.959458 4.995242 29 C 5.533438 4.949996 7.231950 14.017212 5.501470 30 C 5.311446 4.698681 6.697932 13.837744 5.402211 31 C 4.416653 4.278987 5.365579 12.592385 4.795311 32 H 2.100548 2.149055 6.898306 10.995517 1.081499 33 H 3.241508 2.154194 6.142951 12.581503 3.146108 34 H 3.464461 5.386464 1.996142 8.220322 4.704293 35 H 5.078968 5.891253 3.324517 10.951199 6.020047 36 H 7.360303 9.005294 3.354861 7.717348 8.609487 37 H 7.719363 9.653946 4.089531 5.638147 8.979643 38 H 8.948731 11.053120 5.843913 3.495602 10.155061 39 H 7.093198 9.367295 4.875041 3.496970 8.227146 40 H 5.462949 7.667027 2.496226 5.650745 6.726163 41 H 3.852909 4.740696 4.980472 10.856370 4.379796 42 H 6.441991 5.622252 8.306460 15.031956 6.259019 43 H 6.091703 5.213284 7.450954 14.727378 6.097527 44 H 3.298611 3.921290 3.823452 10.734051 4.121203 45 H 2.632515 4.225006 2.736142 9.026226 3.836199 46 H 5.626652 7.055368 2.955867 9.605126 6.694585 47 H 6.660388 7.841778 3.453153 10.520264 7.714926 48 H 5.889607 6.772059 4.155998 11.298826 6.748029 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431181 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859376 3.902152 2.550975 1.528008 0.000000 16 C 5.394843 2.910397 2.514708 1.500333 2.483947 17 C 7.097199 4.665214 4.789488 3.907882 4.700502 18 C 6.752722 4.300410 4.265616 3.664160 4.343744 19 C 10.826461 8.915059 8.948509 8.913052 9.234825 20 C 7.606430 5.292349 5.288231 4.924285 5.460381 21 C 8.636950 6.387205 6.563514 6.147281 6.741498 22 C 9.598545 7.465320 7.630940 7.343946 7.854143 23 C 9.655908 7.626080 7.650916 7.540936 7.912733 24 C 8.748206 6.738512 6.592396 6.587094 6.858821 25 C 7.686238 5.524754 5.327071 5.223711 5.555469 26 C 3.252566 2.522729 1.519439 2.531581 3.013198 27 C 3.901842 3.609172 2.533759 3.604255 3.642648 28 C 4.464417 4.744931 3.805772 4.752959 4.655995 29 C 4.516100 5.091701 4.348001 5.118655 5.136579 30 C 3.955614 4.385736 3.843151 4.429805 4.712375 31 C 3.280473 3.093660 2.554042 3.137767 3.689550 32 H 3.127972 4.465150 5.112066 6.634438 7.549208 33 H 1.081818 2.835320 3.696111 4.727706 5.892799 34 H 4.684851 2.641757 1.925450 2.490654 3.034816 35 H 4.659276 2.757717 2.164063 1.094464 2.151424 36 H 7.965617 5.605511 5.841498 4.944116 5.710941 37 H 8.836362 6.577480 6.872986 6.320293 7.014783 38 H 10.449378 8.351792 8.606138 8.278896 8.827539 39 H 9.031807 7.174486 6.919853 7.059922 7.207091 40 H 7.100959 4.990138 4.576317 4.590882 4.797945 41 H 4.392375 3.862851 2.732500 3.840446 3.757396 42 H 5.333011 6.139605 5.431476 6.168914 6.103258 43 H 4.450209 5.054825 4.690715 5.112633 5.449399 44 H 2.654833 1.091861 2.191283 2.684102 4.146067 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175620 4.193677 2.780532 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800584 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153831 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753253 10.334797 6.777230 27 C 4.871327 7.233314 6.581509 10.626097 7.424087 28 C 6.121986 8.517958 7.931630 11.975367 8.805235 29 C 6.565184 8.951716 8.557413 12.993809 9.577493 30 C 5.853062 8.155464 7.944948 12.765803 9.093030 31 C 4.509654 6.790833 6.584662 11.501694 7.752117 32 H 7.064418 8.521714 7.756468 10.193258 8.079511 33 H 5.514238 7.236809 7.077898 11.541428 8.081080 34 H 2.488366 4.249095 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601947 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901613 7.161309 6.329639 9.897609 6.990263 42 H 7.629185 10.017770 9.635477 14.022760 10.651789 43 H 6.494495 8.698526 8.632661 13.637801 9.852165 44 H 3.084760 4.701808 4.655416 9.624162 5.808412 45 H 2.638943 3.937075 3.487880 7.937751 4.365938 46 H 2.766977 4.825593 4.180555 8.536405 5.059806 47 H 2.708563 4.544174 4.408536 9.406416 5.572401 48 H 3.437493 5.731135 5.398194 10.209329 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072673 9.121504 9.072824 7.945258 6.722277 27 C 8.779721 9.701893 9.458161 8.216736 7.113579 28 C 10.160798 11.087896 10.827322 9.568470 8.485932 29 C 10.891725 11.916412 11.784730 10.585184 9.424406 30 C 10.338809 11.457871 11.486555 10.383865 9.140116 31 C 8.975868 10.114293 10.197471 9.143246 7.870939 32 H 9.060994 9.637402 9.322208 8.368408 7.706124 33 H 9.089349 10.146019 10.312736 9.439435 8.297414 34 H 5.212456 6.096704 5.912686 4.755953 3.562436 35 H 6.809654 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176603 8.799593 7.502376 6.498113 42 H 11.971391 12.987704 12.831032 11.612760 10.471563 43 H 11.046837 12.216718 12.331117 11.278595 10.004512 44 H 6.798362 7.973111 8.295029 7.509543 6.250707 45 H 5.389915 6.443353 6.649807 5.852747 4.671712 46 H 6.402907 7.386548 7.277236 6.131822 4.910146 47 H 6.747116 7.899006 8.071534 7.124631 5.824915 48 H 7.806620 8.904874 8.910326 7.801076 6.525436 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123576 5.023127 5.582661 6.192717 6.266760 33 H 3.349679 4.190856 4.594450 4.329876 3.505474 34 H 3.189671 3.605255 4.991235 5.874857 5.631661 35 H 2.730116 3.991131 4.939837 5.003112 4.067251 36 H 7.256185 8.303954 9.581469 9.978699 9.132877 37 H 8.384248 9.227666 10.590395 11.206000 10.530964 38 H 10.109964 10.736321 12.122936 12.919474 12.413293 39 H 8.162552 8.251720 9.556346 10.668227 10.607056 40 H 5.880369 6.153289 7.509237 8.503334 8.314527 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886475 4.169323 5.142503 5.207089 4.245506 45 H 3.452359 4.429751 5.663904 6.125356 5.460618 46 H 3.366951 3.676534 4.786201 5.527835 5.329521 47 H 4.011891 4.693172 5.619038 5.980394 5.465028 48 H 2.673080 3.129214 3.896207 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757253 0.000000 33 H 2.927142 4.162106 0.000000 34 H 4.428814 5.342993 5.237525 0.000000 35 H 2.810154 7.019535 4.429977 3.502278 0.000000 36 H 7.772072 9.374205 8.074734 5.289967 5.190198 37 H 9.150699 9.537900 9.184144 5.763888 6.831058 38 H 11.055706 10.491192 10.973472 7.134443 8.951999 39 H 9.438473 8.343269 9.794085 5.010617 8.070083 40 H 7.100614 7.114079 7.731229 2.713403 5.607698 41 H 3.368978 4.895053 4.883761 3.168806 4.475505 42 H 3.388161 6.865731 5.095597 6.928738 6.007465 43 H 2.136758 6.983773 3.771909 6.552545 4.550470 44 H 2.965223 5.171314 2.556060 3.554727 2.462539 45 H 4.145811 4.707145 3.725306 2.417715 3.245373 46 H 4.338604 7.418161 6.386849 2.590287 3.061165 47 H 4.487548 8.573833 6.703906 3.866606 2.511860 48 H 3.169495 7.583634 5.752450 3.683032 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234425 7.432134 5.485973 42 H 11.039998 12.288502 13.995239 11.657791 9.532398 43 H 9.621764 11.153650 13.138345 11.556382 9.225888 44 H 5.560189 6.821125 8.793638 8.039183 5.806142 45 H 4.832524 5.591496 7.306747 6.366944 4.284133 46 H 5.849696 6.833035 8.404949 6.367762 4.052732 47 H 5.452437 6.920019 8.816345 7.554681 5.195029 48 H 6.739082 8.085732 9.890803 8.069297 5.696036 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632103 6.216042 4.705933 0.000000 45 H 4.472215 7.182798 6.133116 1.771176 0.000000 46 H 3.471083 6.488716 6.182401 4.678394 4.365544 47 H 4.830413 6.896403 6.074001 4.789841 4.920342 48 H 3.436951 5.176189 4.688479 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8167088603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000008 -0.000002 0.000001 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2230. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 936 666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3451. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2875 1488. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.35D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000623 0.000000501 0.000001839 2 9 -0.000001081 0.000000544 0.000001545 3 9 -0.000003224 0.000000108 -0.000001081 4 8 -0.000000665 -0.000000197 -0.000000334 5 7 0.000000136 -0.000000190 -0.000000181 6 7 0.000000451 -0.000000382 -0.000001036 7 7 -0.000000112 -0.000000413 -0.000000828 8 7 0.000000441 0.000000081 0.000000350 9 7 0.000003060 -0.000001109 -0.000002236 10 6 0.000000397 -0.000000375 -0.000001184 11 6 0.000000074 0.000000253 0.000000054 12 6 0.000000142 0.000000176 0.000000302 13 6 -0.000000612 0.000000053 0.000000186 14 6 -0.000000601 0.000000516 0.000000890 15 6 -0.000001459 0.000000424 0.000000833 16 6 0.000000091 0.000000338 0.000001019 17 6 0.000001366 0.000000332 0.000001385 18 6 0.000001128 -0.000000033 0.000000541 19 6 0.000002711 -0.000001091 -0.000001894 20 6 0.000001527 -0.000000241 -0.000000034 21 6 0.000002329 -0.000000298 0.000000148 22 6 0.000002675 -0.000000484 -0.000000482 23 6 0.000002359 -0.000000678 -0.000001160 24 6 0.000001487 -0.000000625 -0.000001362 25 6 0.000001175 -0.000000446 -0.000000771 26 6 -0.000001386 0.000000286 0.000000084 27 6 -0.000001961 0.000000048 -0.000000526 28 6 -0.000002430 0.000000124 -0.000000576 29 6 -0.000002793 0.000000462 0.000000138 30 6 -0.000002204 0.000000567 0.000000772 31 6 -0.000001452 0.000000462 0.000000763 32 1 0.000000395 -0.000000673 -0.000001927 33 1 -0.000000088 0.000000119 0.000000506 34 1 -0.000000084 -0.000000152 -0.000000460 35 1 -0.000000733 0.000000661 0.000001434 36 1 0.000001865 0.000000302 0.000001713 37 1 0.000002607 -0.000000116 0.000000741 38 1 0.000003307 -0.000000562 -0.000000275 39 1 0.000001264 -0.000000817 -0.000001964 40 1 0.000000555 -0.000000368 -0.000000942 41 1 -0.000001822 -0.000000030 -0.000000986 42 1 -0.000003273 0.000000483 0.000000078 43 1 -0.000002300 0.000000745 0.000001302 44 1 0.000000237 0.000000257 0.000000971 45 1 0.000000771 -0.000000060 0.000000221 46 1 -0.000001438 0.000000309 0.000000270 47 1 -0.000001459 0.000000634 0.000001330 48 1 -0.000001995 0.000000559 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000053 Search for a local minimum. Step number 58 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 58 DE= 5.64D-11 DEPred=-5.29D-12 R=-1.07D+01 Trust test=-1.07D+01 RLast= 6.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00243 0.00349 0.00411 0.00597 Eigenvalues --- 0.00806 0.00840 0.00953 0.01238 0.01615 Eigenvalues --- 0.01696 0.01824 0.01927 0.02021 0.02046 Eigenvalues --- 0.02100 0.02119 0.02127 0.02129 0.02169 Eigenvalues --- 0.02175 0.02185 0.02207 0.02217 0.02225 Eigenvalues --- 0.02234 0.02243 0.02265 0.02281 0.02369 Eigenvalues --- 0.02425 0.02503 0.03629 0.04350 0.04576 Eigenvalues --- 0.04993 0.05088 0.05337 0.05413 0.05574 Eigenvalues --- 0.05627 0.05864 0.06366 0.06929 0.07049 Eigenvalues --- 0.08165 0.08425 0.08674 0.09653 0.12389 Eigenvalues --- 0.14915 0.15516 0.15616 0.15825 0.15943 Eigenvalues --- 0.15988 0.15997 0.16000 0.16009 0.16029 Eigenvalues --- 0.16036 0.16058 0.16135 0.16624 0.18205 Eigenvalues --- 0.18564 0.19460 0.20523 0.22044 0.22231 Eigenvalues --- 0.22852 0.23039 0.23421 0.23714 0.23801 Eigenvalues --- 0.24337 0.24496 0.24854 0.24975 0.25141 Eigenvalues --- 0.25196 0.25395 0.25581 0.26216 0.26356 Eigenvalues --- 0.28962 0.29812 0.29921 0.30929 0.32720 Eigenvalues --- 0.33270 0.33739 0.34446 0.34511 0.34556 Eigenvalues --- 0.34653 0.34795 0.35013 0.35265 0.35394 Eigenvalues --- 0.35432 0.35451 0.35487 0.35522 0.35604 Eigenvalues --- 0.35818 0.35957 0.36355 0.36773 0.37667 Eigenvalues --- 0.39051 0.41079 0.41490 0.41889 0.42316 Eigenvalues --- 0.43156 0.44998 0.45208 0.45617 0.46109 Eigenvalues --- 0.46404 0.46696 0.46917 0.47137 0.47641 Eigenvalues --- 0.48005 0.48734 0.48871 0.50990 0.51455 Eigenvalues --- 0.52199 0.53254 0.54358 0.55367 0.58392 Eigenvalues --- 0.62658 0.67433 1.22950 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-3.62414741D-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= 1.64168033D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001709 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 -0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 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0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11499 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.942838D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890921 8.120058 6.735566 2 9 0 -1.792280 10.948070 2.995960 3 9 0 2.395536 9.331939 -0.055782 4 8 0 1.184365 8.321252 4.471355 5 7 0 1.088255 11.290220 4.951494 6 7 0 2.380364 11.058415 5.302318 7 7 0 2.202649 12.983984 4.100520 8 7 0 -0.465263 7.306575 6.529040 9 7 0 3.545358 3.962385 12.095254 10 6 0 2.996076 12.105594 4.768805 11 6 0 1.008399 12.429737 4.233449 12 6 0 0.044449 10.326068 5.219841 13 6 0 0.057029 9.133082 4.227819 14 6 0 -1.258191 8.307034 4.409633 15 6 0 -1.273049 7.083615 3.494302 16 6 0 -1.414257 7.885438 5.841030 17 6 0 -2.157941 7.390903 8.100525 18 6 0 -0.863407 7.021898 7.818245 19 6 0 2.793415 4.484321 11.367636 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238778 6.213867 10.098965 22 6 0 0.646696 5.595316 10.963373 23 6 0 1.877526 5.119689 10.482013 24 6 0 2.200558 5.275780 9.125386 25 6 0 1.305184 5.895234 8.269615 26 6 0 0.174646 9.632799 2.797734 27 6 0 1.247086 9.243674 1.993659 28 6 0 1.349125 9.725635 0.697483 29 6 0 0.418744 10.595248 0.149052 30 6 0 -0.651653 10.995788 0.941803 31 6 0 -0.751193 10.512505 2.236063 32 1 0 4.063571 12.240977 4.877272 33 1 0 0.069772 12.810151 3.853193 34 1 0 1.018974 7.872681 5.320254 35 1 0 -2.098625 8.958666 4.150986 36 1 0 -2.715093 7.262443 9.017294 37 1 0 -1.179703 6.586960 10.490857 38 1 0 0.397445 5.479964 12.012701 39 1 0 3.150558 4.908544 8.751943 40 1 0 1.553066 6.010459 7.220102 41 1 0 1.996153 8.568480 2.387280 42 1 0 0.533567 10.950594 -0.868305 43 1 0 -1.405620 11.680480 0.570741 44 1 0 -0.909611 10.855321 5.177150 45 1 0 0.183272 9.948502 6.235617 46 1 0 -0.412618 6.443312 3.702538 47 1 0 -2.183879 6.499848 3.644637 48 1 0 -1.230617 7.386443 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815529 0.000000 3 F 8.691241 5.427965 0.000000 4 O 4.666378 4.235254 4.794099 0.000000 5 N 5.391352 3.498380 5.533233 3.009077 0.000000 6 N 6.202788 4.768901 5.629403 3.100479 1.358807 7 N 7.519687 4.617841 5.536198 4.787013 2.198833 8 N 2.566754 5.244436 7.459634 2.825758 4.557576 9 N 9.350839 12.652562 13.334237 9.093836 10.524629 10 C 7.376271 5.235570 5.597361 4.206188 2.082784 11 C 6.327608 3.401547 5.469735 4.119128 1.349246 12 C 3.972442 2.950611 5.860725 2.424650 1.446074 13 C 4.000677 2.869077 4.884404 1.410413 2.498075 14 C 2.847935 3.042826 5.860040 2.443377 3.833904 15 C 3.767960 3.930898 5.578222 2.919805 5.039315 16 C 1.742348 4.197265 7.167933 2.969643 4.318145 17 C 1.712320 6.232474 9.540813 5.020701 5.971504 18 C 2.547344 6.287453 8.829342 4.133202 5.499619 19 C 8.184518 11.527949 12.415803 8.054177 9.507613 20 C 3.979976 7.575135 9.565450 4.821159 6.289248 21 C 4.688270 8.676332 10.944445 6.175468 7.350295 22 C 6.063284 9.903548 11.766162 7.061595 8.292744 23 C 6.765809 10.172438 11.360304 6.845326 8.323763 24 C 6.302722 9.256753 10.039137 5.653985 7.404868 25 C 4.991036 7.933276 9.072598 4.508541 6.337417 26 C 5.214653 2.374453 3.628418 2.353869 2.867126 27 C 6.393066 3.625923 2.350944 2.644574 3.600329 28 C 7.550782 4.079922 1.348103 4.030080 4.540109 29 C 7.775770 3.621877 2.354912 4.943635 4.898437 30 C 6.844839 2.350077 3.612330 4.793938 4.380821 31 C 5.527003 1.360522 4.067947 3.680286 3.370753 32 H 8.294587 6.285056 5.964886 4.880455 3.124413 33 H 6.250660 2.769374 5.726012 4.666332 2.133955 34 H 4.165522 4.771111 5.738128 0.974269 3.438074 35 H 2.830380 2.320703 6.167148 3.359607 4.029040 36 H 2.443911 7.119824 10.617064 6.082139 6.871620 37 H 4.402371 8.692987 11.469474 6.695595 7.612413 38 H 6.755117 10.770177 12.824912 8.097164 9.170438 39 H 7.132956 9.697363 9.884963 5.816865 7.708585 40 H 4.943097 7.308538 8.042417 3.609892 5.765285 41 H 6.556840 4.514992 2.590546 2.250219 3.848031 42 H 8.806696 4.510223 2.597531 5.987399 5.856030 43 H 7.272399 2.562736 4.511869 5.762571 5.055958 44 H 3.719666 2.354845 6.374030 3.362200 2.057067 45 H 3.611622 3.923942 6.697459 2.600529 2.065956 46 H 4.260601 4.763986 5.509525 2.582266 5.225422 47 H 3.560735 4.512296 6.533367 3.917403 5.946630 48 H 4.658814 3.647507 4.815328 3.288235 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866080 6.726696 0.000000 9 N 9.892160 12.128804 7.632262 0.000000 10 C 1.326771 1.359301 6.173320 10.967699 0.000000 11 C 2.214789 1.323288 5.804154 11.829632 2.083874 12 C 2.449415 3.602114 3.330337 10.001206 3.475953 13 C 3.203020 4.410140 2.984046 10.039974 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693451 6.874761 3.148311 10.340962 6.713424 16 C 4.975655 6.488956 1.307299 8.894012 6.197614 17 C 6.471230 8.142318 2.311242 7.761457 7.739028 18 C 5.757204 7.666070 1.378988 6.862262 7.073800 19 C 8.954183 11.198404 6.480441 1.169301 10.083127 20 C 6.252330 8.352135 2.458021 5.398700 7.561388 21 C 7.303244 9.368906 3.740277 4.834670 8.578306 22 C 8.055967 10.203537 4.881411 3.514237 9.288487 23 C 7.896237 10.132931 5.088922 2.592983 9.093666 24 C 6.934482 9.201396 4.239309 3.514771 8.139964 25 C 6.051388 8.272676 2.855865 4.836300 7.326893 26 C 3.629120 4.128013 4.443360 11.399964 4.237960 27 C 3.940155 4.397941 5.220552 11.628253 4.353273 28 C 4.903494 4.788111 6.568935 12.959463 4.995230 29 C 5.533409 4.949998 7.231948 14.017215 5.501445 30 C 5.311416 4.698666 6.697928 13.837743 5.402179 31 C 4.416626 4.278971 5.365575 12.592382 4.795283 32 H 2.100548 2.149055 6.898333 10.995585 1.081499 33 H 3.241508 2.154194 6.142944 12.581504 3.146108 34 H 3.464477 5.386488 1.996145 8.220320 4.704315 35 H 5.078962 5.891239 3.324518 10.951199 6.020036 36 H 7.360308 9.005269 3.354861 7.717349 8.609484 37 H 7.719387 9.653944 4.089532 5.638146 8.979662 38 H 8.948761 11.053130 5.843913 3.495600 10.155092 39 H 7.093238 9.367337 4.875039 3.496972 8.227198 40 H 5.462983 7.667060 2.496224 5.650747 6.726203 41 H 3.852899 4.740729 4.980476 10.856376 4.379804 42 H 6.441962 5.622254 8.306458 15.031960 6.258992 43 H 6.091671 5.213259 7.450949 14.727375 6.097490 44 H 3.298613 3.921288 3.823435 10.734034 4.121203 45 H 2.632521 4.225006 2.736142 9.026216 3.836203 46 H 5.626652 7.055381 2.955859 9.605116 6.694592 47 H 6.660387 7.841778 3.453148 10.520257 7.714926 48 H 5.889596 6.772062 4.155993 11.298818 6.748023 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431191 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859383 3.902152 2.550975 1.528008 0.000000 16 C 5.394834 2.910390 2.514706 1.500332 2.483947 17 C 7.097171 4.665197 4.789481 3.907881 4.700506 18 C 6.752713 4.300400 4.265613 3.664159 4.343742 19 C 10.826474 8.915055 8.948506 8.913050 9.234817 20 C 7.606429 5.292341 5.288228 4.924284 5.460377 21 C 8.636942 6.387196 6.563511 6.147280 6.741495 22 C 9.598543 7.465312 7.630936 7.343945 7.854138 23 C 9.655917 7.626074 7.650913 7.540934 7.912726 24 C 8.748222 6.738508 6.592393 6.587091 6.858813 25 C 7.686250 5.524750 5.327069 5.223709 5.555461 26 C 3.252582 2.522732 1.519439 2.531579 3.013199 27 C 3.901876 3.609177 2.533760 3.604252 3.642645 28 C 4.464451 4.744936 3.805773 4.752955 4.655992 29 C 4.516121 5.091704 4.348000 5.118650 5.136577 30 C 3.955619 4.385737 3.843150 4.429800 4.712375 31 C 3.280472 3.093661 2.554041 3.137762 3.689551 32 H 3.127973 4.465151 5.112062 6.634436 7.549206 33 H 1.081818 2.835319 3.696125 4.727702 5.892808 34 H 4.684871 2.641758 1.925451 2.490657 3.034814 35 H 4.659264 2.757718 2.164063 1.094464 2.151425 36 H 7.965582 5.605490 5.841491 4.944115 5.710947 37 H 8.836345 6.577468 6.872982 6.320293 7.014782 38 H 10.449372 8.351783 8.606134 8.278895 8.827535 39 H 9.031831 7.174484 6.919851 7.059919 7.207081 40 H 7.100978 4.990136 4.576315 4.590878 4.797935 41 H 4.392414 3.862857 2.732501 3.840444 3.757392 42 H 5.333032 6.139608 5.431475 6.168909 6.103256 43 H 4.450203 5.054825 4.690714 5.112627 5.449399 44 H 2.654829 1.091862 2.191284 2.684093 4.146063 45 H 3.293333 1.092533 2.170736 2.847182 4.224128 46 H 6.175634 4.193675 2.780531 2.165280 1.092561 47 H 6.760247 4.699646 3.506522 2.169802 1.092244 48 H 5.800594 4.238802 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852211 6.211816 5.753250 10.334796 6.777227 27 C 4.871325 7.233311 6.581509 10.626100 7.424088 28 C 6.121983 8.517953 7.931629 11.975371 8.805236 29 C 6.565178 8.951707 8.557409 12.993810 9.577491 30 C 5.853055 8.155452 7.944941 12.765801 9.093025 31 C 4.509647 6.790822 6.584655 11.501690 7.752111 32 H 7.064428 8.521725 7.756495 10.193322 8.079551 33 H 5.514221 7.236766 7.077876 11.541426 8.081066 34 H 2.488369 4.249095 3.241473 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896322 4.631411 2.673830 3.409632 40 H 3.771259 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329642 9.897614 6.990267 42 H 7.629179 10.017761 9.635473 14.022762 10.651787 43 H 6.494487 8.698512 8.632652 13.637798 9.852158 44 H 3.084738 4.701771 4.655389 9.624144 5.808389 45 H 2.638945 3.937064 3.487872 7.937741 4.365930 46 H 2.766976 4.825596 4.180552 8.536394 5.059799 47 H 2.708564 4.544183 4.408536 9.406408 5.572398 48 H 3.437493 5.731139 5.398192 10.209320 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072823 7.945257 6.722276 27 C 8.779721 9.701894 9.458163 8.216739 7.113581 28 C 10.160798 11.087897 10.827325 9.568474 8.485935 29 C 10.891722 11.916410 11.784730 10.585186 9.424407 30 C 10.338803 11.457865 11.486552 10.383863 9.140114 31 C 8.975861 10.114286 10.197466 9.143243 7.870936 32 H 9.061034 9.637452 9.322266 8.368468 7.706175 33 H 9.089326 10.146002 10.312732 9.439439 8.297415 34 H 5.212455 6.096702 5.912684 4.755950 3.562435 35 H 6.809656 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275315 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367150 9.176607 8.799598 7.502381 6.498118 42 H 11.971388 12.987703 12.831033 11.612762 10.471563 43 H 11.046829 12.216711 12.331112 11.278592 10.004508 44 H 6.798337 7.973088 8.295009 7.509527 6.250689 45 H 5.389906 6.443343 6.649798 5.852737 4.671703 46 H 6.402901 7.386540 7.277226 6.131810 4.910135 47 H 6.747114 7.899002 8.071528 7.124622 5.824907 48 H 7.806617 8.904869 8.910319 7.801066 6.525427 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123555 5.023110 5.582634 6.192677 6.266718 33 H 3.349710 4.190906 4.594506 4.329923 3.505504 34 H 3.189673 3.605258 4.991238 5.874859 5.631662 35 H 2.730111 3.991124 4.939828 5.003101 4.067241 36 H 7.256177 8.303950 9.581463 9.978689 9.132864 37 H 8.384244 9.227665 10.590394 11.205995 10.530956 38 H 10.109961 10.736322 12.122936 12.919472 12.413287 39 H 8.162552 8.251724 9.556352 10.668230 10.607056 40 H 5.880369 6.153292 7.509240 8.503336 8.314525 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886484 4.169336 5.142518 5.207104 4.245519 45 H 3.452359 4.429750 5.663904 6.125357 5.460620 46 H 3.366954 3.676535 4.786203 5.527838 5.329525 47 H 4.011891 4.693168 5.619033 5.980390 5.465025 48 H 2.673081 3.129208 3.896201 4.276420 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757218 0.000000 33 H 2.927161 4.162106 0.000000 34 H 4.428814 5.343015 5.237543 0.000000 35 H 2.810146 7.019524 4.429962 3.502281 0.000000 36 H 7.772059 9.374213 8.074681 5.289967 5.190198 37 H 9.150691 9.537933 9.184110 5.763887 6.831060 38 H 11.055700 10.491240 10.973449 7.134441 8.952000 39 H 9.438471 8.343335 9.794099 5.010614 8.070082 40 H 7.100611 7.114130 7.731239 2.713402 5.607696 41 H 3.368977 4.895050 4.883811 3.168809 4.475501 42 H 3.388161 6.865688 5.095645 6.928740 6.007453 43 H 2.136758 6.983725 3.771926 6.552546 4.550459 44 H 2.965234 5.171316 2.556054 3.554723 2.462533 45 H 4.145812 4.707150 3.725300 2.417709 3.245384 46 H 4.338608 7.418166 6.386864 2.590281 3.061165 47 H 4.487548 8.573832 6.703907 3.866605 2.511861 48 H 3.169499 7.583622 5.752467 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926390 10.234428 7.432140 5.485979 42 H 11.039987 12.288497 13.995237 11.657795 9.532400 43 H 9.621747 11.153640 13.138337 11.556380 9.225885 44 H 5.560148 6.821096 8.793613 8.039171 5.806128 45 H 4.832510 5.591488 7.306737 6.366935 4.284125 46 H 5.849701 6.833032 8.404942 6.367749 4.052719 47 H 5.452448 6.920021 8.816343 7.554670 5.195018 48 H 6.739088 8.085732 9.890799 8.069285 5.696025 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632113 6.216057 4.705944 0.000000 45 H 4.472213 7.182799 6.133118 1.771176 0.000000 46 H 3.471083 6.488719 6.182405 4.678387 4.365539 47 H 4.830409 6.896398 6.073999 4.789833 4.920345 48 H 3.436942 5.176186 4.688484 4.427336 4.788810 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171187584 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000010 0.000002 -0.000001 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3272. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3123 1565. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3272. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2946 940. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000788 0.000000534 0.000001924 2 9 -0.000000918 0.000000719 0.000001382 3 9 -0.000002981 0.000000008 -0.000001240 4 8 -0.000000579 0.000000050 -0.000000752 5 7 0.000000351 -0.000000026 -0.000000208 6 7 0.000000350 -0.000000366 -0.000000969 7 7 0.000000259 -0.000000073 -0.000000589 8 7 0.000000409 0.000000047 0.000000410 9 7 0.000003073 -0.000001269 -0.000002333 10 6 0.000000154 -0.000000516 -0.000001412 11 6 0.000000004 -0.000000328 -0.000000324 12 6 0.000000217 -0.000000113 0.000000337 13 6 -0.000000556 0.000000329 0.000000287 14 6 -0.000000802 0.000000183 0.000000947 15 6 -0.000001422 0.000000574 0.000000846 16 6 0.000000045 0.000000288 0.000000931 17 6 0.000001317 0.000000159 0.000001402 18 6 0.000001055 0.000000126 0.000000636 19 6 0.000002659 -0.000000750 -0.000001727 20 6 0.000001533 -0.000000205 -0.000000003 21 6 0.000002278 -0.000000248 0.000000171 22 6 0.000002756 -0.000000578 -0.000000366 23 6 0.000002297 -0.000000778 -0.000001240 24 6 0.000001620 -0.000000720 -0.000001368 25 6 0.000001164 -0.000000411 -0.000000822 26 6 -0.000001366 0.000000215 0.000000358 27 6 -0.000001829 0.000000188 -0.000000461 28 6 -0.000002813 0.000000312 -0.000000417 29 6 -0.000002689 0.000000381 0.000000115 30 6 -0.000002188 0.000000562 0.000000799 31 6 -0.000001606 0.000000491 0.000000807 32 1 0.000000311 -0.000000675 -0.000001868 33 1 -0.000000187 0.000000269 0.000000554 34 1 -0.000000369 -0.000000073 -0.000000457 35 1 -0.000000634 0.000000490 0.000001530 36 1 0.000001866 0.000000277 0.000001682 37 1 0.000002614 -0.000000139 0.000000730 38 1 0.000003283 -0.000000550 -0.000000318 39 1 0.000001240 -0.000000815 -0.000001984 40 1 0.000000568 -0.000000397 -0.000000925 41 1 -0.000001796 -0.000000111 -0.000000980 42 1 -0.000003304 0.000000491 0.000000102 43 1 -0.000002277 0.000000737 0.000001291 44 1 0.000000345 0.000000279 0.000000896 45 1 0.000000697 -0.000000011 0.000000203 46 1 -0.000001441 0.000000264 0.000000271 47 1 -0.000001468 0.000000640 0.000001316 48 1 -0.000002025 0.000000540 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000066 Search for a local minimum. Step number 59 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 59 DE= -5.28D-11 DEPred=-7.94D-12 R= 6.64D+00 Trust test= 6.64D+00 RLast= 7.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 ITU= 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00181 0.00270 0.00309 0.00387 0.00569 Eigenvalues --- 0.00807 0.00848 0.00961 0.01244 0.01616 Eigenvalues --- 0.01695 0.01824 0.01927 0.02023 0.02046 Eigenvalues --- 0.02103 0.02120 0.02127 0.02134 0.02174 Eigenvalues --- 0.02184 0.02192 0.02207 0.02216 0.02225 Eigenvalues --- 0.02235 0.02244 0.02265 0.02279 0.02407 Eigenvalues --- 0.02427 0.02518 0.03680 0.04378 0.04582 Eigenvalues --- 0.04980 0.05089 0.05375 0.05428 0.05587 Eigenvalues --- 0.05635 0.05871 0.06406 0.06965 0.07018 Eigenvalues --- 0.08232 0.08429 0.08669 0.09699 0.12408 Eigenvalues --- 0.14911 0.15504 0.15766 0.15802 0.15941 Eigenvalues --- 0.15993 0.15999 0.16000 0.16009 0.16029 Eigenvalues --- 0.16040 0.16069 0.16127 0.16759 0.18236 Eigenvalues --- 0.18537 0.19446 0.20494 0.22043 0.22254 Eigenvalues --- 0.22867 0.23033 0.23432 0.23727 0.23815 Eigenvalues --- 0.24316 0.24518 0.24968 0.24978 0.25191 Eigenvalues --- 0.25380 0.25393 0.25584 0.26246 0.27024 Eigenvalues --- 0.29195 0.29850 0.30268 0.31063 0.32750 Eigenvalues --- 0.33297 0.33898 0.34446 0.34510 0.34564 Eigenvalues --- 0.34652 0.34817 0.35027 0.35264 0.35394 Eigenvalues --- 0.35434 0.35452 0.35487 0.35524 0.35602 Eigenvalues --- 0.35810 0.35957 0.36365 0.36795 0.37722 Eigenvalues --- 0.38986 0.41022 0.41491 0.41861 0.42319 Eigenvalues --- 0.43162 0.45067 0.45216 0.45648 0.46067 Eigenvalues --- 0.46401 0.46699 0.46917 0.47117 0.47656 Eigenvalues --- 0.48010 0.48756 0.48932 0.51274 0.51417 Eigenvalues --- 0.52323 0.53241 0.54413 0.55468 0.58389 Eigenvalues --- 0.62691 0.67534 1.22957 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-4.92877537D-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= 1.80689551D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001356 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 -0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 -0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A83 2.15134 -0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95885 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 0.00000 0.00000 0.00000 0.00000 3.04151 D10 -0.01254 -0.00000 0.00000 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0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.171776D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890928 8.120043 6.735565 2 9 0 -1.792287 10.948073 2.995954 3 9 0 2.395535 9.331944 -0.055779 4 8 0 1.184358 8.321255 4.471352 5 7 0 1.088260 11.290214 4.951494 6 7 0 2.380362 11.058405 5.302340 7 7 0 2.202676 12.983964 4.100521 8 7 0 -0.465263 7.306578 6.529041 9 7 0 3.545370 3.962398 12.095253 10 6 0 2.996087 12.105576 4.768827 11 6 0 1.008422 12.429724 4.233436 12 6 0 0.044444 10.326071 5.219837 13 6 0 0.057021 9.133084 4.227818 14 6 0 -1.258197 8.307036 4.409634 15 6 0 -1.273057 7.083617 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157946 7.390888 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793424 4.484335 11.367637 20 6 0 0.071501 6.373065 8.738634 21 6 0 -0.238779 6.213860 10.098964 22 6 0 0.646697 5.595314 10.963373 23 6 0 1.877533 5.119698 10.482013 24 6 0 2.200566 5.275796 9.125388 25 6 0 1.305191 5.895246 8.269617 26 6 0 0.174638 9.632801 2.797732 27 6 0 1.247081 9.243677 1.993660 28 6 0 1.349122 9.725639 0.697483 29 6 0 0.418742 10.595251 0.149051 30 6 0 -0.651657 10.995790 0.941800 31 6 0 -0.751200 10.512507 2.236059 32 1 0 4.063582 12.240954 4.877311 33 1 0 0.069802 12.810140 3.853163 34 1 0 1.018967 7.872687 5.320253 35 1 0 -2.098633 8.958667 4.150990 36 1 0 -2.715099 7.262420 9.017290 37 1 0 -1.179708 6.586944 10.490855 38 1 0 0.397444 5.479956 12.012699 39 1 0 3.150571 4.908568 8.751946 40 1 0 1.553075 6.010476 7.220105 41 1 0 1.996147 8.568484 2.387282 42 1 0 0.533566 10.950598 -0.868306 43 1 0 -1.405623 11.680482 0.570736 44 1 0 -0.909611 10.855332 5.177137 45 1 0 0.183257 9.948507 6.235615 46 1 0 -0.412627 6.443314 3.702534 47 1 0 -2.183888 6.499851 3.644637 48 1 0 -1.230628 7.386448 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815543 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794096 0.000000 5 N 5.391366 3.498393 5.533225 3.009068 0.000000 6 N 6.202790 4.768919 5.629418 3.100477 1.358807 7 N 7.519706 4.617862 5.536179 4.786997 2.198833 8 N 2.566754 5.244443 7.459634 2.825757 4.557569 9 N 9.350839 12.652568 13.334231 9.093836 10.524616 10 C 7.376278 5.235592 5.597367 4.206179 2.082784 11 C 6.327632 3.401562 5.469707 4.119111 1.349246 12 C 3.972455 2.950614 5.860720 2.424649 1.446074 13 C 4.000682 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042831 5.860044 2.443376 3.833905 15 C 3.767954 3.930899 5.578227 2.919806 5.039314 16 C 1.742348 4.197274 7.167935 2.969643 4.318147 17 C 1.712320 6.232488 9.540816 5.020704 5.971514 18 C 2.547344 6.287462 8.829342 4.133204 5.499619 19 C 8.184517 11.527955 12.415799 8.054179 9.507600 20 C 3.979976 7.575143 9.565449 4.821161 6.289243 21 C 4.688270 8.676342 10.944445 6.175471 7.350295 22 C 6.063283 9.903557 11.766161 7.061598 8.292741 23 C 6.765808 10.172444 11.360300 6.845327 8.323753 24 C 6.302722 9.256758 10.039132 5.653985 7.404852 25 C 4.991036 7.933281 9.072594 4.508540 6.337403 26 C 5.214658 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644571 3.600323 28 C 7.550787 4.079922 1.348103 4.030078 4.540105 29 C 7.775779 3.621876 2.354912 4.943634 4.898438 30 C 6.844850 2.350077 3.612330 4.793937 4.380827 31 C 5.527013 1.360522 4.067947 3.680286 3.370761 32 H 8.294590 6.285081 5.964905 4.880448 3.124412 33 H 6.250694 2.769382 5.725967 4.666313 2.133955 34 H 4.165521 4.771112 5.738126 0.974269 3.438063 35 H 2.830379 2.320710 6.167154 3.359607 4.029045 36 H 2.443911 7.119839 10.617066 6.082142 6.871634 37 H 4.402370 8.692999 11.469476 6.695600 7.612420 38 H 6.755116 10.770187 12.824911 8.097168 9.170438 39 H 7.132956 9.697366 9.884956 5.816864 7.708564 40 H 4.943097 7.308541 8.042412 3.609888 5.765265 41 H 6.556842 4.514993 2.590546 2.250217 3.848020 42 H 8.806705 4.510222 2.597531 5.987397 5.856031 43 H 7.272411 2.562735 4.511868 5.762570 5.055967 44 H 3.719693 2.354842 6.374019 3.362200 2.057067 45 H 3.611626 3.923940 6.697460 2.600534 2.065955 46 H 4.260595 4.763987 5.509526 2.582267 5.225419 47 H 3.560725 4.512297 6.533372 3.917404 5.946630 48 H 4.658808 3.647504 4.815335 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866064 6.726687 0.000000 9 N 9.892129 12.128776 7.632262 0.000000 10 C 1.326771 1.359301 6.173304 10.967660 0.000000 11 C 2.214789 1.323288 5.804151 11.829618 2.083874 12 C 2.449415 3.602114 3.330339 10.001208 3.475952 13 C 3.203025 4.410137 2.984047 10.039975 4.215033 14 C 4.648233 5.826393 2.474176 10.050814 5.714619 15 C 5.693454 6.874759 3.148316 10.340968 6.713425 16 C 4.975648 6.488959 1.307299 8.894012 6.197610 17 C 6.471225 8.142330 2.311242 7.761457 7.739028 18 C 5.757189 7.666068 1.378989 6.862262 7.073787 19 C 8.954153 11.198377 6.480441 1.169301 10.083089 20 C 6.252309 8.352124 2.458021 5.398700 7.561366 21 C 7.303226 9.368902 3.740278 4.834670 8.578289 22 C 8.055945 10.203527 4.881412 3.514238 9.288463 23 C 7.896208 10.132909 5.088922 2.592983 9.093633 24 C 6.934449 9.201367 4.239309 3.514770 8.139925 25 C 6.051358 8.272651 2.855866 4.836299 7.326859 26 C 3.629136 4.128013 4.443361 11.399965 4.237972 27 C 3.940169 4.397928 5.220552 11.628251 4.353279 28 C 4.903512 4.788100 6.568936 12.959460 4.995241 29 C 5.533431 4.949999 7.231950 14.017213 5.501465 30 C 5.311438 4.698678 6.697932 13.837743 5.402203 31 C 4.416646 4.278984 5.365578 12.592384 4.795304 32 H 2.100548 2.149055 6.898313 10.995532 1.081499 33 H 3.241508 2.154194 6.142948 12.581500 3.146108 34 H 3.464465 5.386471 1.996143 8.220322 4.704299 35 H 5.078966 5.891250 3.324518 10.951199 6.020044 36 H 7.360304 9.005287 3.354861 7.717349 8.609486 37 H 7.719375 9.653950 4.089532 5.638147 8.979653 38 H 8.948742 11.053125 5.843913 3.495602 10.155072 39 H 7.093201 9.367298 4.875040 3.496970 8.227152 40 H 5.462949 7.667028 2.496225 5.650745 6.726165 41 H 3.852907 4.740707 4.980474 10.856372 4.379801 42 H 6.441984 5.622255 8.306460 15.031958 6.259014 43 H 6.091694 5.213278 7.450953 14.727376 6.097518 44 H 3.298611 3.921289 3.823446 10.734044 4.121202 45 H 2.632517 4.225006 2.736141 9.026221 3.836200 46 H 5.626653 7.055374 2.955865 9.605124 6.694589 47 H 6.660388 7.841779 3.453153 10.520264 7.714927 48 H 5.889605 6.772062 4.155997 11.298824 6.748029 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431184 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859379 3.902152 2.550975 1.528008 0.000000 16 C 5.394840 2.910395 2.514707 1.500333 2.483947 17 C 7.097191 4.665210 4.789486 3.907882 4.700503 18 C 6.752719 4.300407 4.265616 3.664160 4.343744 19 C 10.826462 8.915056 8.948508 8.913051 9.234824 20 C 7.606428 5.292346 5.288231 4.924285 5.460381 21 C 8.636949 6.387204 6.563515 6.147281 6.741497 22 C 9.598545 7.465319 7.630940 7.343946 7.854142 23 C 9.655908 7.626077 7.650915 7.540936 7.912732 24 C 8.748205 6.738507 6.592394 6.587093 6.858821 25 C 7.686236 5.524749 5.327069 5.223711 5.555469 26 C 3.252571 2.522730 1.519439 2.531580 3.013199 27 C 3.901852 3.609173 2.533759 3.604254 3.642648 28 C 4.464427 4.744933 3.805773 4.752958 4.655995 29 C 4.516106 5.091702 4.348001 5.118654 5.136580 30 C 3.955616 4.385736 3.843151 4.429804 4.712377 31 C 3.280473 3.093661 2.554042 3.137766 3.689551 32 H 3.127972 4.465151 5.112066 6.634438 7.549209 33 H 1.081818 2.835319 3.696115 4.727704 5.892802 34 H 4.684855 2.641756 1.925449 2.490655 3.034815 35 H 4.659273 2.757718 2.164063 1.094464 2.151424 36 H 7.965607 5.605505 5.841497 4.944116 5.710943 37 H 8.836361 6.577481 6.872988 6.320294 7.014782 38 H 10.449378 8.351792 8.606138 8.278896 8.827537 39 H 9.031806 7.174480 6.919850 7.059921 7.207091 40 H 7.100957 4.990131 4.576313 4.590881 4.797945 41 H 4.392387 3.862852 2.732500 3.840446 3.757396 42 H 5.333018 6.139606 5.431476 6.168913 6.103259 43 H 4.450208 5.054825 4.690715 5.112632 5.449400 44 H 2.654832 1.091861 2.191284 2.684099 4.146066 45 H 3.293335 1.092533 2.170737 2.847179 4.224127 46 H 6.175625 4.193677 2.780532 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800587 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211821 5.753253 10.334797 6.777230 27 C 4.871327 7.233314 6.581510 10.626099 7.424088 28 C 6.121986 8.517957 7.931631 11.975369 8.805236 29 C 6.565183 8.951714 8.557413 12.993810 9.577493 30 C 5.853061 8.155461 7.944946 12.765803 9.093029 31 C 4.509652 6.790830 6.584660 11.501693 7.752116 32 H 7.064421 8.521717 7.756475 10.193272 8.079521 33 H 5.514233 7.236797 7.077890 11.541424 8.081075 34 H 2.488366 4.249095 3.241473 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704988 2.726183 4.579901 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687030 4.590163 2.152315 41 H 4.901614 7.161310 6.329641 9.897611 6.990265 42 H 7.629184 10.017768 9.635476 14.022761 10.651789 43 H 6.494493 8.698523 8.632659 13.637800 9.852164 44 H 3.084754 4.701798 4.655408 9.624155 5.808404 45 H 2.638943 3.937072 3.487877 7.937746 4.365935 46 H 2.766976 4.825593 4.180554 8.536402 5.059805 47 H 2.708564 4.544176 4.408537 9.406416 5.572402 48 H 3.437493 5.731137 5.398194 10.209327 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072674 9.121504 9.072824 7.945257 6.722276 27 C 8.779723 9.701895 9.458162 8.216737 7.113579 28 C 10.160800 11.087898 10.827324 9.568471 8.485932 29 C 10.891725 11.916413 11.784730 10.585184 9.424406 30 C 10.338809 11.457870 11.486555 10.383864 9.140115 31 C 8.975868 10.114292 10.197470 9.143244 7.870937 32 H 9.061007 9.637416 9.322221 8.368418 7.706132 33 H 9.089343 10.146014 10.312732 9.439431 8.297409 34 H 5.212457 6.096705 5.912686 4.755951 3.562435 35 H 6.809655 8.078213 8.404132 7.535999 6.159029 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367150 9.176606 8.799596 7.502377 6.498114 42 H 11.971391 12.987705 12.831033 11.612760 10.471563 43 H 11.046836 12.216717 12.331116 11.278593 10.004510 44 H 6.798357 7.973105 8.295022 7.509535 6.250698 45 H 5.389914 6.443351 6.649803 5.852740 4.671705 46 H 6.402905 7.386545 7.277234 6.131820 4.910145 47 H 6.747115 7.899005 8.071534 7.124631 5.824916 48 H 7.806619 8.904873 8.910325 7.801075 6.525435 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395183 2.379457 2.719877 2.393996 1.385128 32 H 5.123572 5.023125 5.582657 6.192708 6.266750 33 H 3.349687 4.190870 4.594465 4.329889 3.505481 34 H 3.189672 3.605256 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003109 4.067249 36 H 7.256183 8.303953 9.581468 9.978697 9.132874 37 H 8.384249 9.227668 10.590397 11.206002 10.530964 38 H 10.109965 10.736323 12.122938 12.919475 12.413293 39 H 8.162550 8.251720 9.556347 10.668226 10.607054 40 H 5.880367 6.153288 7.509237 8.503334 8.314525 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886477 4.169327 5.142507 5.207093 4.245510 45 H 3.452359 4.429751 5.663904 6.125356 5.460619 46 H 3.366953 3.676536 4.786204 5.527838 5.329524 47 H 4.011891 4.693172 5.619038 5.980394 5.465028 48 H 2.673081 3.129213 3.896206 4.276423 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757244 0.000000 33 H 2.927146 4.162106 0.000000 34 H 4.428813 5.342999 5.237529 0.000000 35 H 2.810152 7.019533 4.429972 3.502278 0.000000 36 H 7.772069 9.374206 8.074718 5.289968 5.190198 37 H 9.150700 9.537914 9.184138 5.763890 6.831059 38 H 11.055706 10.491208 10.973467 7.134444 8.951999 39 H 9.438470 8.343277 9.794082 5.010614 8.070082 40 H 7.100611 7.114084 7.731224 2.713400 5.607697 41 H 3.368978 4.895055 4.883774 3.168807 4.475504 42 H 3.388161 6.865722 5.095610 6.928738 6.007462 43 H 2.136758 6.983761 3.771913 6.552545 4.550468 44 H 2.965226 5.171314 2.556058 3.554725 2.462537 45 H 4.145811 4.707146 3.725304 2.417712 3.245376 46 H 4.338607 7.418165 6.386853 2.590286 3.061165 47 H 4.487549 8.573834 6.703905 3.866606 2.511860 48 H 3.169498 7.583632 5.752455 3.683031 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673070 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472394 0.000000 41 H 8.237637 8.926391 10.234428 7.432135 5.485973 42 H 11.039995 12.288504 13.995240 11.657791 9.532398 43 H 9.621760 11.153650 13.138344 11.556379 9.225886 44 H 5.560178 6.821120 8.793632 8.039175 5.806132 45 H 4.832520 5.591498 7.306746 6.366935 4.284124 46 H 5.849696 6.833033 8.404946 6.367761 4.052732 47 H 5.452439 6.920018 8.816344 7.554682 5.195031 48 H 6.739084 8.085732 9.890802 8.069295 5.696035 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632106 6.216046 4.705936 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471085 6.488718 6.182404 4.678392 4.365542 47 H 4.830412 6.896402 6.074002 4.789839 4.920343 48 H 3.436948 5.176189 4.688482 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8167661733 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000005 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2008. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2008. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 2756 375. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000658 0.000000509 0.000001800 2 9 -0.000001015 0.000000580 0.000001491 3 9 -0.000003104 0.000000058 -0.000001153 4 8 -0.000000619 -0.000000138 -0.000000416 5 7 0.000000306 -0.000000012 -0.000000188 6 7 0.000000432 -0.000000423 -0.000000985 7 7 -0.000000136 -0.000000321 -0.000000824 8 7 0.000000489 0.000000052 0.000000415 9 7 0.000003060 -0.000001139 -0.000002247 10 6 0.000000308 -0.000000447 -0.000001210 11 6 0.000000031 0.000000128 -0.000000081 12 6 0.000000076 -0.000000041 0.000000252 13 6 -0.000000532 0.000000213 0.000000197 14 6 -0.000000753 0.000000390 0.000000903 15 6 -0.000001417 0.000000515 0.000000839 16 6 -0.000000021 0.000000383 0.000001029 17 6 0.000001369 0.000000300 0.000001383 18 6 0.000001147 -0.000000024 0.000000532 19 6 0.000002762 -0.000001061 -0.000001836 20 6 0.000001533 -0.000000241 -0.000000026 21 6 0.000002288 -0.000000256 0.000000116 22 6 0.000002672 -0.000000502 -0.000000424 23 6 0.000002316 -0.000000685 -0.000001177 24 6 0.000001553 -0.000000651 -0.000001408 25 6 0.000001148 -0.000000437 -0.000000787 26 6 -0.000001367 0.000000251 0.000000150 27 6 -0.000001929 0.000000096 -0.000000480 28 6 -0.000002584 0.000000168 -0.000000453 29 6 -0.000002750 0.000000450 0.000000108 30 6 -0.000002224 0.000000567 0.000000794 31 6 -0.000001542 0.000000459 0.000000781 32 1 0.000000409 -0.000000678 -0.000001913 33 1 -0.000000034 0.000000172 0.000000554 34 1 -0.000000107 -0.000000183 -0.000000440 35 1 -0.000000716 0.000000617 0.000001458 36 1 0.000001866 0.000000298 0.000001708 37 1 0.000002613 -0.000000115 0.000000732 38 1 0.000003299 -0.000000560 -0.000000278 39 1 0.000001258 -0.000000818 -0.000001966 40 1 0.000000555 -0.000000372 -0.000000934 41 1 -0.000001829 -0.000000058 -0.000000996 42 1 -0.000003284 0.000000493 0.000000076 43 1 -0.000002298 0.000000747 0.000001303 44 1 0.000000250 0.000000276 0.000000965 45 1 0.000000769 -0.000000025 0.000000212 46 1 -0.000001437 0.000000279 0.000000263 47 1 -0.000001460 0.000000633 0.000001326 48 1 -0.000002008 0.000000549 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000215 RMS 0.000000036 Search for a local minimum. Step number 60 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 60 DE= 2.27D-12 DEPred=-7.17D-12 R=-3.17D-01 Trust test=-3.17D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 ITU= -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00174 0.00261 0.00344 0.00391 0.00581 Eigenvalues --- 0.00815 0.00842 0.00959 0.01247 0.01610 Eigenvalues --- 0.01696 0.01825 0.01928 0.02000 0.02046 Eigenvalues --- 0.02078 0.02117 0.02126 0.02127 0.02151 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02225 Eigenvalues --- 0.02234 0.02243 0.02264 0.02280 0.02348 Eigenvalues --- 0.02427 0.02499 0.03647 0.04364 0.04574 Eigenvalues --- 0.04995 0.05089 0.05355 0.05416 0.05580 Eigenvalues --- 0.05625 0.05848 0.06462 0.06949 0.07061 Eigenvalues --- 0.08135 0.08392 0.08626 0.09650 0.12373 Eigenvalues --- 0.14886 0.15398 0.15670 0.15809 0.15941 Eigenvalues --- 0.15989 0.15998 0.16000 0.16009 0.16029 Eigenvalues --- 0.16043 0.16060 0.16127 0.16634 0.18217 Eigenvalues --- 0.18425 0.19432 0.20482 0.22042 0.22227 Eigenvalues --- 0.22850 0.23020 0.23425 0.23717 0.23800 Eigenvalues --- 0.24286 0.24492 0.24905 0.24974 0.25154 Eigenvalues --- 0.25213 0.25406 0.25590 0.26242 0.26463 Eigenvalues --- 0.28936 0.29846 0.29914 0.30931 0.32740 Eigenvalues --- 0.33293 0.33827 0.34446 0.34511 0.34550 Eigenvalues --- 0.34652 0.34798 0.35024 0.35263 0.35394 Eigenvalues --- 0.35431 0.35452 0.35487 0.35522 0.35611 Eigenvalues --- 0.35808 0.35956 0.36377 0.36823 0.37599 Eigenvalues --- 0.39083 0.41033 0.41488 0.41875 0.42317 Eigenvalues --- 0.43114 0.44971 0.45204 0.45642 0.46004 Eigenvalues --- 0.46409 0.46697 0.46918 0.47114 0.47644 Eigenvalues --- 0.48012 0.48724 0.48795 0.50950 0.51744 Eigenvalues --- 0.52171 0.53260 0.54398 0.55452 0.58386 Eigenvalues --- 0.62691 0.67469 1.22944 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-1.45247630D-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= 1.73818064D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000957 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 -0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 -0.00000 0.00000 0.00000 0.00000 1.88871 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000048 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.456300D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890923 8.120051 6.735566 2 9 0 -1.792283 10.948071 2.995957 3 9 0 2.395537 9.331942 -0.055779 4 8 0 1.184363 8.321255 4.471356 5 7 0 1.088255 11.290220 4.951494 6 7 0 2.380362 11.058413 5.302326 7 7 0 2.202658 12.983977 4.100517 8 7 0 -0.465262 7.306577 6.529041 9 7 0 3.545362 3.962387 12.095253 10 6 0 2.996079 12.105589 4.768812 11 6 0 1.008407 12.429733 4.233442 12 6 0 0.044446 10.326071 5.219840 13 6 0 0.057026 9.133084 4.227820 14 6 0 -1.258193 8.307035 4.409634 15 6 0 -1.273051 7.083616 3.494302 16 6 0 -1.414258 7.885438 5.841030 17 6 0 -2.157943 7.390896 8.100525 18 6 0 -0.863407 7.021897 7.818245 19 6 0 2.793418 4.484324 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238777 6.213867 10.098965 22 6 0 0.646698 5.595317 10.963374 23 6 0 1.877528 5.119691 10.482013 24 6 0 2.200559 5.275781 9.125386 25 6 0 1.305185 5.895235 8.269615 26 6 0 0.174643 9.632800 2.797734 27 6 0 1.247085 9.243676 1.993661 28 6 0 1.349125 9.725637 0.697484 29 6 0 0.418744 10.595248 0.149052 30 6 0 -0.651655 10.995788 0.941802 31 6 0 -0.751196 10.512505 2.236062 32 1 0 4.063574 12.240970 4.877285 33 1 0 0.069783 12.810147 3.853178 34 1 0 1.018971 7.872684 5.320255 35 1 0 -2.098628 8.958666 4.150988 36 1 0 -2.715095 7.262432 9.017292 37 1 0 -1.179702 6.586960 10.490857 38 1 0 0.397447 5.479965 12.012702 39 1 0 3.150560 4.908546 8.751943 40 1 0 1.553067 6.010459 7.220102 41 1 0 1.996151 8.568483 2.387283 42 1 0 0.533568 10.950595 -0.868305 43 1 0 -1.405621 11.680479 0.570739 44 1 0 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6.232480 9.540814 5.020702 5.971509 18 C 2.547344 6.287457 8.829341 4.133202 5.499620 19 C 8.184517 11.527952 12.415801 8.054178 9.507611 20 C 3.979976 7.575138 9.565449 4.821160 6.289248 21 C 4.688270 8.676335 10.944443 6.175468 7.350295 22 C 6.063284 9.903551 11.766160 7.061595 8.292743 23 C 6.765808 10.172441 11.360301 6.845326 8.323762 24 C 6.302722 9.256757 10.039135 5.653986 7.404867 25 C 4.991036 7.933280 9.072596 4.508541 6.337416 26 C 5.214655 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600326 28 C 7.550784 4.079922 1.348103 4.030079 4.540107 29 C 7.775774 3.621877 2.354912 4.943635 4.898436 30 C 6.844844 2.350077 3.612331 4.793938 4.380823 31 C 5.527007 1.360522 4.067947 3.680286 3.370756 32 H 8.294589 6.285065 5.964890 4.880451 3.124412 33 H 6.250675 2.769376 5.725993 4.666324 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438071 35 H 2.830380 2.320706 6.167151 3.359607 4.029042 36 H 2.443911 7.119831 10.617064 6.082140 6.871627 37 H 4.402370 8.692990 11.469472 6.695595 7.612413 38 H 6.755116 10.770180 12.824910 8.097164 9.170437 39 H 7.132956 9.697367 9.884961 5.816867 7.708584 40 H 4.943097 7.308542 8.042415 3.609893 5.765285 41 H 6.556840 4.514993 2.590546 2.250218 3.848026 42 H 8.806700 4.510223 2.597531 5.987398 5.856030 43 H 7.272404 2.562736 4.511869 5.762570 5.055961 44 H 3.719677 2.354844 6.374026 3.362200 2.057067 45 H 3.611625 3.923941 6.697459 2.600531 2.065956 46 H 4.260599 4.763986 5.509524 2.582266 5.225420 47 H 3.560731 4.512296 6.533368 3.917404 5.946630 48 H 4.658811 3.647505 4.815331 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866075 6.726693 0.000000 9 N 9.892152 12.128797 7.632262 0.000000 10 C 1.326771 1.359301 6.173314 10.967688 0.000000 11 C 2.214789 1.323288 5.804154 11.829630 2.083874 12 C 2.449415 3.602114 3.330339 10.001209 3.475953 13 C 3.203021 4.410138 2.984046 10.039975 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693451 6.874758 3.148313 10.340964 6.713423 16 C 4.975653 6.488957 1.307299 8.894012 6.197613 17 C 6.471229 8.142325 2.311242 7.761457 7.739030 18 C 5.757199 7.666071 1.378988 6.862262 7.073796 19 C 8.954175 11.198397 6.480441 1.169301 10.083116 20 C 6.252324 8.352133 2.458021 5.398700 7.561382 21 C 7.303237 9.368904 3.740277 4.834670 8.578299 22 C 8.055959 10.203534 4.881411 3.514237 9.288478 23 C 7.896228 10.132926 5.088922 2.592983 9.093657 24 C 6.934475 9.201390 4.239309 3.514770 8.139954 25 C 6.051382 8.272672 2.855866 4.836300 7.326885 26 C 3.629126 4.128011 4.443360 11.399965 4.237963 27 C 3.940159 4.397933 5.220551 11.628252 4.353273 28 C 4.903500 4.788103 6.568935 12.959461 4.995231 29 C 5.533416 4.949995 7.231949 14.017214 5.501450 30 C 5.311423 4.698668 6.697929 13.837743 5.402187 31 C 4.416633 4.278974 5.365576 12.592383 4.795290 32 H 2.100548 2.149055 6.898325 10.995569 1.081499 33 H 3.241508 2.154194 6.142947 12.581506 3.146108 34 H 3.464473 5.386481 1.996144 8.220321 4.704309 35 H 5.078964 5.891242 3.324518 10.951200 6.020039 36 H 7.360308 9.005279 3.354861 7.717348 8.609487 37 H 7.719379 9.653944 4.089531 5.638146 8.979656 38 H 8.948752 11.053128 5.843913 3.495601 10.155083 39 H 7.093231 9.367329 4.875040 3.496971 8.227188 40 H 5.462978 7.667055 2.496225 5.650746 6.726196 41 H 3.852902 4.740718 4.980474 10.856374 4.379800 42 H 6.441969 5.622250 8.306459 15.031959 6.258998 43 H 6.091679 5.213264 7.450950 14.727376 6.097499 44 H 3.298612 3.921288 3.823440 10.734040 4.121203 45 H 2.632519 4.225006 2.736143 9.026220 3.836202 46 H 5.626652 7.055376 2.955862 9.605118 6.694589 47 H 6.660387 7.841777 3.453149 10.520258 7.714925 48 H 5.889599 6.772060 4.155994 11.298820 6.748023 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394837 2.910393 2.514706 1.500332 2.483947 17 C 7.097181 4.665203 4.789483 3.907881 4.700505 18 C 6.752717 4.300404 4.265614 3.664160 4.343743 19 C 10.826473 8.915058 8.948508 8.913050 9.234819 20 C 7.606431 5.292345 5.288230 4.924284 5.460378 21 C 8.636945 6.387198 6.563511 6.147280 6.741496 22 C 9.598544 7.465315 7.630937 7.343945 7.854139 23 C 9.655917 7.626077 7.650914 7.540935 7.912728 24 C 8.748221 6.738512 6.592395 6.587092 6.858815 25 C 7.686250 5.524753 5.327070 5.223710 5.555463 26 C 3.252576 2.522731 1.519439 2.531579 3.013198 27 C 3.901864 3.609175 2.533759 3.604253 3.642645 28 C 4.464439 4.744934 3.805773 4.752956 4.655992 29 C 4.516113 5.091703 4.348000 5.118651 5.136577 30 C 3.955616 4.385736 3.843151 4.429801 4.712375 31 C 3.280471 3.093660 2.554041 3.137764 3.689550 32 H 3.127973 4.465151 5.112063 6.634436 7.549205 33 H 1.081818 2.835320 3.696121 4.727703 5.892805 34 H 4.684865 2.641758 1.925451 2.490656 3.034814 35 H 4.659267 2.757718 2.164063 1.094464 2.151424 36 H 7.965594 5.605497 5.841493 4.944115 5.710945 37 H 8.836349 6.577471 6.872982 6.320293 7.014783 38 H 10.449374 8.351786 8.606134 8.278895 8.827536 39 H 9.031828 7.174488 6.919853 7.059920 7.207083 40 H 7.100977 4.990140 4.576317 4.590880 4.797937 41 H 4.392402 3.862855 2.732500 3.840445 3.757393 42 H 5.333024 6.139607 5.431475 6.168910 6.103256 43 H 4.450203 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684096 4.146064 45 H 3.293334 1.092533 2.170737 2.847181 4.224128 46 H 6.175629 4.193676 2.780531 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800590 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211818 5.753251 10.334796 6.777228 27 C 4.871325 7.233311 6.581509 10.626099 7.424088 28 C 6.121984 8.517954 7.931629 11.975370 8.805235 29 C 6.565180 8.951710 8.557410 12.993810 9.577491 30 C 5.853058 8.155456 7.944943 12.765802 9.093026 31 C 4.509649 6.790825 6.584657 11.501692 7.752113 32 H 7.064426 8.521723 7.756488 10.193307 8.079541 33 H 5.514226 7.236780 7.077883 11.541429 8.081072 34 H 2.488368 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833420 2.704988 2.726183 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897612 6.990266 42 H 7.629181 10.017764 9.635474 14.022761 10.651788 43 H 6.494489 8.698517 8.632655 13.637799 9.852161 44 H 3.084745 4.701782 4.655398 9.624151 5.808396 45 H 2.638945 3.937068 3.487876 7.937746 4.365934 46 H 2.766976 4.825595 4.180553 8.536397 5.059801 47 H 2.708564 4.544180 4.408535 9.406410 5.572398 48 H 3.437493 5.731138 5.398193 10.209322 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072823 7.945258 6.722277 27 C 8.779720 9.701893 9.458162 8.216739 7.113581 28 C 10.160798 11.087896 10.827324 9.568473 8.485934 29 C 10.891722 11.916410 11.784730 10.585186 9.424407 30 C 10.338805 11.457867 11.486554 10.383865 9.140115 31 C 8.975863 10.114288 10.197468 9.143245 7.870938 32 H 9.061023 9.637438 9.322252 8.368455 7.706164 33 H 9.089333 10.146008 10.312735 9.439441 8.297418 34 H 5.212454 6.096703 5.912685 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799596 7.502379 6.498117 42 H 11.971388 12.987703 12.831032 11.612761 10.471564 43 H 11.046831 12.216713 12.331114 11.278594 10.004510 44 H 6.798344 7.973095 8.295016 7.509534 6.250697 45 H 5.389909 6.443346 6.649802 5.852743 4.671709 46 H 6.402903 7.386542 7.277228 6.131813 4.910137 47 H 6.747115 7.899003 8.071529 7.124623 5.824908 48 H 7.806618 8.904870 8.910321 7.801069 6.525429 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123560 5.023113 5.582640 6.192686 6.266728 33 H 3.349700 4.190890 4.594488 4.329908 3.505493 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003105 4.067244 36 H 7.256180 8.303951 9.581465 9.978692 9.132868 37 H 8.384244 9.227664 10.590393 11.205996 10.530957 38 H 10.109961 10.736321 12.122935 12.919472 12.413289 39 H 8.162553 8.251724 9.556351 10.668230 10.607057 40 H 5.880370 6.153292 7.509240 8.503336 8.314527 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886482 4.169332 5.142514 5.207100 4.245515 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366953 3.676534 4.786202 5.527837 5.329523 47 H 4.011891 4.693169 5.619035 5.980391 5.465026 48 H 2.673081 3.129210 3.896202 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757227 0.000000 33 H 2.927154 4.162106 0.000000 34 H 4.428814 5.343009 5.237538 0.000000 35 H 2.810148 7.019527 4.429966 3.502280 0.000000 36 H 7.772063 9.374212 8.074698 5.289967 5.190198 37 H 9.150693 9.537923 9.184120 5.763886 6.831059 38 H 11.055701 10.491227 10.973456 7.134441 8.951999 39 H 9.438473 8.343321 9.794099 5.010616 8.070083 40 H 7.100613 7.114120 7.731240 2.713404 5.607697 41 H 3.368978 4.895049 4.883796 3.168808 4.475502 42 H 3.388161 6.865698 5.095629 6.928739 6.007457 43 H 2.136758 6.983737 3.771919 6.552545 4.550463 44 H 2.965231 5.171315 2.556056 3.554725 2.462535 45 H 4.145811 4.707149 3.725302 2.417711 3.245381 46 H 4.338606 7.418164 6.386859 2.590283 3.061165 47 H 4.487548 8.573831 6.703906 3.866605 2.511860 48 H 3.169497 7.583624 5.752461 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234426 7.432139 5.485978 42 H 11.039991 12.288498 13.995237 11.657795 9.532400 43 H 9.621753 11.153642 13.138339 11.556382 9.225887 44 H 5.560161 6.821103 8.793620 8.039178 5.806135 45 H 4.832516 5.591489 7.306740 6.366941 4.284132 46 H 5.849699 6.833034 8.404944 6.367752 4.052722 47 H 5.452444 6.920021 8.816344 7.554672 5.195019 48 H 6.739086 8.085732 9.890801 8.069288 5.696027 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632110 6.216052 4.705941 0.000000 45 H 4.472214 7.182799 6.133118 1.771176 0.000000 46 H 3.471083 6.488717 6.182403 4.678389 4.365541 47 H 4.830410 6.896399 6.074000 4.789836 4.920345 48 H 3.436945 5.176186 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8170142418 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3277. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 3494 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3277. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2559 471. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000725 0.000000527 0.000001904 2 9 -0.000000988 0.000000657 0.000001428 3 9 -0.000003082 0.000000053 -0.000001180 4 8 -0.000000647 -0.000000036 -0.000000613 5 7 0.000000295 -0.000000061 -0.000000239 6 7 0.000000352 -0.000000365 -0.000001003 7 7 0.000000040 -0.000000127 -0.000000725 8 7 0.000000370 0.000000036 0.000000396 9 7 0.000003018 -0.000001172 -0.000002341 10 6 0.000000272 -0.000000574 -0.000001258 11 6 0.000000047 -0.000000155 -0.000000156 12 6 0.000000230 0.000000041 0.000000359 13 6 -0.000000548 0.000000216 0.000000252 14 6 -0.000000707 0.000000294 0.000000924 15 6 -0.000001443 0.000000498 0.000000835 16 6 0.000000115 0.000000289 0.000000970 17 6 0.000001344 0.000000198 0.000001408 18 6 0.000001111 0.000000099 0.000000595 19 6 0.000002880 -0.000001025 -0.000001596 20 6 0.000001517 -0.000000211 -0.000000016 21 6 0.000002300 -0.000000256 0.000000119 22 6 0.000002604 -0.000000489 -0.000000377 23 6 0.000002249 -0.000000687 -0.000001278 24 6 0.000001588 -0.000000668 -0.000001494 25 6 0.000001119 -0.000000399 -0.000000809 26 6 -0.000001355 0.000000235 0.000000241 27 6 -0.000001918 0.000000134 -0.000000451 28 6 -0.000002623 0.000000217 -0.000000479 29 6 -0.000002749 0.000000429 0.000000109 30 6 -0.000002219 0.000000572 0.000000802 31 6 -0.000001513 0.000000476 0.000000802 32 1 0.000000368 -0.000000656 -0.000001890 33 1 -0.000000152 0.000000209 0.000000537 34 1 -0.000000287 -0.000000061 -0.000000480 35 1 -0.000000659 0.000000549 0.000001501 36 1 0.000001856 0.000000285 0.000001696 37 1 0.000002622 -0.000000143 0.000000741 38 1 0.000003304 -0.000000568 -0.000000275 39 1 0.000001276 -0.000000828 -0.000001968 40 1 0.000000570 -0.000000391 -0.000000919 41 1 -0.000001806 -0.000000072 -0.000000984 42 1 -0.000003289 0.000000488 0.000000083 43 1 -0.000002281 0.000000738 0.000001289 44 1 0.000000318 0.000000260 0.000000918 45 1 0.000000709 -0.000000029 0.000000198 46 1 -0.000001448 0.000000294 0.000000273 47 1 -0.000001469 0.000000633 0.000001319 48 1 -0.000002015 0.000000544 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000191 RMS 0.000000033 Search for a local minimum. Step number 61 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 61 DE= 2.36D-11 DEPred=-2.46D-12 R=-9.63D+00 Trust test=-9.63D+00 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 ITU= 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00173 0.00232 0.00340 0.00389 0.00582 Eigenvalues --- 0.00812 0.00838 0.00957 0.01240 0.01609 Eigenvalues --- 0.01695 0.01825 0.01928 0.02017 0.02046 Eigenvalues --- 0.02095 0.02116 0.02124 0.02128 0.02161 Eigenvalues --- 0.02174 0.02186 0.02207 0.02216 0.02226 Eigenvalues --- 0.02235 0.02243 0.02264 0.02281 0.02357 Eigenvalues --- 0.02429 0.02505 0.03661 0.04388 0.04576 Eigenvalues --- 0.04991 0.05092 0.05382 0.05444 0.05576 Eigenvalues --- 0.05627 0.05868 0.06454 0.06918 0.07063 Eigenvalues --- 0.08191 0.08372 0.08706 0.09630 0.12373 Eigenvalues --- 0.14904 0.15444 0.15643 0.15797 0.15939 Eigenvalues --- 0.15988 0.15997 0.16000 0.16009 0.16030 Eigenvalues --- 0.16043 0.16059 0.16131 0.16624 0.18190 Eigenvalues --- 0.18476 0.19410 0.20474 0.22040 0.22241 Eigenvalues --- 0.22857 0.23016 0.23442 0.23723 0.23794 Eigenvalues --- 0.24263 0.24498 0.24908 0.24977 0.25196 Eigenvalues --- 0.25218 0.25386 0.25597 0.26229 0.26374 Eigenvalues --- 0.28976 0.29830 0.29897 0.30964 0.32736 Eigenvalues --- 0.33274 0.33747 0.34448 0.34512 0.34550 Eigenvalues --- 0.34653 0.34798 0.35027 0.35266 0.35394 Eigenvalues --- 0.35433 0.35452 0.35488 0.35522 0.35625 Eigenvalues --- 0.35802 0.35956 0.36358 0.36778 0.37665 Eigenvalues --- 0.39085 0.41010 0.41484 0.41927 0.42316 Eigenvalues --- 0.43137 0.45018 0.45218 0.45648 0.46157 Eigenvalues --- 0.46401 0.46696 0.46917 0.47123 0.47648 Eigenvalues --- 0.48011 0.48720 0.48904 0.50913 0.51644 Eigenvalues --- 0.52187 0.53263 0.54393 0.55375 0.58370 Eigenvalues --- 0.62680 0.67476 1.22912 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-1.10567715D-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= 1.72802177D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000922 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 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-3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000055 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.154397D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890928 8.120042 6.735565 2 9 0 -1.792289 10.948071 2.995952 3 9 0 2.395538 9.331946 -0.055777 4 8 0 1.184358 8.321257 4.471354 5 7 0 1.088259 11.290215 4.951495 6 7 0 2.380360 11.058407 5.302344 7 7 0 2.202677 12.983963 4.100520 8 7 0 -0.465263 7.306579 6.529041 9 7 0 3.545370 3.962397 12.095252 10 6 0 2.996087 12.105576 4.768829 11 6 0 1.008422 12.429724 4.233434 12 6 0 0.044442 10.326073 5.219837 13 6 0 0.057021 9.133086 4.227818 14 6 0 -1.258197 8.307036 4.409634 15 6 0 -1.273056 7.083618 3.494301 16 6 0 -1.414261 7.885436 5.841031 17 6 0 -2.157946 7.390887 8.100523 18 6 0 -0.863407 7.021895 7.818245 19 6 0 2.793424 4.484333 11.367636 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238777 6.213864 10.098964 22 6 0 0.646699 5.595317 10.963373 23 6 0 1.877533 5.119696 10.482013 24 6 0 2.200565 5.275791 9.125386 25 6 0 1.305189 5.895242 8.269615 26 6 0 0.174638 9.632802 2.797732 27 6 0 1.247082 9.243679 1.993661 28 6 0 1.349123 9.725640 0.697485 29 6 0 0.418742 10.595250 0.149051 30 6 0 -0.651658 10.995789 0.941799 31 6 0 -0.751201 10.512506 2.236059 32 1 0 4.063581 12.240954 4.877314 33 1 0 0.069804 12.810140 3.853159 34 1 0 1.018967 7.872689 5.320254 35 1 0 -2.098633 8.958666 4.150991 36 1 0 -2.715099 7.262419 9.017290 37 1 0 -1.179704 6.586952 10.490856 38 1 0 0.397448 5.479962 12.012701 39 1 0 3.150567 4.908560 8.751944 40 1 0 1.553071 6.010468 7.220103 41 1 0 1.996149 8.568487 2.387284 42 1 0 0.533567 10.950597 -0.868306 43 1 0 -1.405625 11.680479 0.570735 44 1 0 -0.909613 10.855334 5.177136 45 1 0 0.183254 9.948510 6.235615 46 1 0 -0.412624 6.443316 3.702533 47 1 0 -2.183885 6.499849 3.644638 48 1 0 -1.230628 7.386448 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815544 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794096 0.000000 5 N 5.391366 3.498395 5.533224 3.009067 0.000000 6 N 6.202788 4.768922 5.629418 3.100476 1.358807 7 N 7.519708 4.617865 5.536174 4.786994 2.198833 8 N 2.566754 5.244443 7.459633 2.825757 4.557570 9 N 9.350839 12.652570 13.334230 9.093837 10.524618 10 C 7.376278 5.235595 5.597365 4.206176 2.082784 11 C 6.327634 3.401564 5.469702 4.119109 1.349246 12 C 3.972456 2.950615 5.860720 2.424649 1.446074 13 C 4.000682 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042831 5.860044 2.443377 3.833905 15 C 3.767954 3.930897 5.578226 2.919807 5.039314 16 C 1.742348 4.197274 7.167935 2.969643 4.318147 17 C 1.712320 6.232489 9.540815 5.020703 5.971515 18 C 2.547344 6.287463 8.829341 4.133203 5.499619 19 C 8.184517 11.527957 12.415798 8.054179 9.507602 20 C 3.979975 7.575144 9.565447 4.821160 6.289244 21 C 4.688270 8.676341 10.944442 6.175470 7.350293 22 C 6.063283 9.903557 11.766159 7.061597 8.292739 23 C 6.765808 10.172446 11.360299 6.845327 8.323754 24 C 6.302722 9.256760 10.039132 5.653986 7.404856 25 C 4.991036 7.933283 9.072593 4.508541 6.337407 26 C 5.214658 2.374453 3.628419 2.353868 2.867127 27 C 6.393069 3.625923 2.350944 2.644571 3.600322 28 C 7.550787 4.079922 1.348103 4.030078 4.540105 29 C 7.775779 3.621876 2.354912 4.943634 4.898438 30 C 6.844850 2.350077 3.612331 4.793937 4.380829 31 C 5.527013 1.360522 4.067947 3.680286 3.370762 32 H 8.294589 6.285085 5.964904 4.880445 3.124412 33 H 6.250697 2.769385 5.725962 4.666311 2.133955 34 H 4.165521 4.771113 5.738126 0.974269 3.438063 35 H 2.830379 2.320710 6.167155 3.359607 4.029046 36 H 2.443911 7.119840 10.617066 6.082141 6.871635 37 H 4.402370 8.692998 11.469473 6.695597 7.612415 38 H 6.755116 10.770186 12.824909 8.097166 9.170435 39 H 7.132956 9.697369 9.884956 5.816866 7.708570 40 H 4.943097 7.308544 8.042412 3.609892 5.765272 41 H 6.556841 4.514993 2.590546 2.250216 3.848019 42 H 8.806706 4.510222 2.597532 5.987397 5.856032 43 H 7.272412 2.562735 4.511868 5.762570 5.055969 44 H 3.719695 2.354842 6.374018 3.362200 2.057067 45 H 3.611625 3.923941 6.697459 2.600535 2.065955 46 H 4.260596 4.763985 5.509524 2.582267 5.225418 47 H 3.560725 4.512296 6.533372 3.917404 5.946630 48 H 4.658808 3.647502 4.815336 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866063 6.726686 0.000000 9 N 9.892129 12.128777 7.632263 0.000000 10 C 1.326771 1.359301 6.173303 10.967660 0.000000 11 C 2.214789 1.323288 5.804152 11.829621 2.083874 12 C 2.449415 3.602114 3.330340 10.001211 3.475952 13 C 3.203025 4.410136 2.984047 10.039976 4.215032 14 C 4.648233 5.826392 2.474176 10.050814 5.714618 15 C 5.693453 6.874758 3.148315 10.340968 6.713424 16 C 4.975647 6.488959 1.307299 8.894013 6.197609 17 C 6.471223 8.142331 2.311242 7.761457 7.739027 18 C 5.757188 7.666068 1.378988 6.862262 7.073786 19 C 8.954152 11.198378 6.480441 1.169301 10.083089 20 C 6.252307 8.352125 2.458021 5.398700 7.561365 21 C 7.303221 9.368899 3.740277 4.834670 8.578284 22 C 8.055941 10.203524 4.881411 3.514238 9.288459 23 C 7.896207 10.132910 5.088922 2.592984 9.093632 24 C 6.934452 9.201370 4.239309 3.514770 8.139927 25 C 6.051361 8.272654 2.855866 4.836300 7.326861 26 C 3.629137 4.128011 4.443361 11.399965 4.237972 27 C 3.940169 4.397924 5.220551 11.628251 4.353278 28 C 4.903513 4.788096 6.568935 12.959459 4.995240 29 C 5.533433 4.949998 7.231950 14.017213 5.501467 30 C 5.311441 4.698679 6.697932 13.837744 5.402206 31 C 4.416649 4.278985 5.365578 12.592385 4.795306 32 H 2.100548 2.149055 6.898311 10.995530 1.081499 33 H 3.241508 2.154194 6.142950 12.581503 3.146108 34 H 3.464464 5.386469 1.996143 8.220322 4.704297 35 H 5.078967 5.891250 3.324518 10.951200 6.020045 36 H 7.360302 9.005288 3.354861 7.717348 8.609485 37 H 7.719367 9.653945 4.089531 5.638147 8.979646 38 H 8.948736 11.053121 5.843913 3.495602 10.155066 39 H 7.093206 9.367304 4.875040 3.496971 8.227157 40 H 5.462956 7.667034 2.496226 5.650746 6.726171 41 H 3.852907 4.740702 4.980473 10.856372 4.379798 42 H 6.441986 5.622254 8.306460 15.031958 6.259015 43 H 6.091697 5.213281 7.450953 14.727377 6.097522 44 H 3.298611 3.921289 3.823449 10.734048 4.121203 45 H 2.632516 4.225006 2.736142 9.026224 3.836199 46 H 5.626652 7.055371 2.955865 9.605124 6.694586 47 H 6.660388 7.841778 3.453152 10.520262 7.714926 48 H 5.889605 6.772060 4.155997 11.298824 6.748029 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431183 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394841 2.910396 2.514707 1.500332 2.483947 17 C 7.097193 4.665210 4.789486 3.907882 4.700503 18 C 6.752720 4.300408 4.265616 3.664160 4.343744 19 C 10.826464 8.915059 8.948509 8.913052 9.234823 20 C 7.606429 5.292348 5.288231 4.924285 5.460380 21 C 8.636948 6.387203 6.563513 6.147281 6.741497 22 C 9.598544 7.465318 7.630939 7.343946 7.854142 23 C 9.655910 7.626079 7.650915 7.540936 7.912731 24 C 8.748209 6.738511 6.592395 6.587093 6.858819 25 C 7.686240 5.524753 5.327071 5.223711 5.555467 26 C 3.252570 2.522730 1.519439 2.531581 3.013198 27 C 3.901848 3.609173 2.533759 3.604255 3.642647 28 C 4.464424 4.744932 3.805772 4.752958 4.655995 29 C 4.516104 5.091702 4.348001 5.118654 5.136579 30 C 3.955616 4.385736 3.843151 4.429804 4.712375 31 C 3.280474 3.093661 2.554042 3.137766 3.689550 32 H 3.127972 4.465151 5.112065 6.634438 7.549208 33 H 1.081818 2.835320 3.696114 4.727705 5.892801 34 H 4.684854 2.641756 1.925450 2.490655 3.034816 35 H 4.659274 2.757717 2.164063 1.094464 2.151424 36 H 7.965609 5.605506 5.841497 4.944116 5.710943 37 H 8.836357 6.577477 6.872985 6.320293 7.014783 38 H 10.449376 8.351790 8.606137 8.278896 8.827538 39 H 9.031812 7.174486 6.919853 7.059922 7.207089 40 H 7.100963 4.990138 4.576317 4.590881 4.797942 41 H 4.392383 3.862852 2.732500 3.840446 3.757396 42 H 5.333016 6.139606 5.431476 6.168913 6.103258 43 H 4.450209 5.054825 4.690715 5.112632 5.449399 44 H 2.654833 1.091861 2.191284 2.684100 4.146066 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175622 4.193677 2.780531 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211821 5.753253 10.334797 6.777229 27 C 4.871326 7.233313 6.581509 10.626098 7.424088 28 C 6.121985 8.517957 7.931630 11.975368 8.805235 29 C 6.565183 8.951714 8.557412 12.993810 9.577493 30 C 5.853061 8.155462 7.944946 12.765803 9.093029 31 C 4.509653 6.790831 6.584661 11.501694 7.752116 32 H 7.064420 8.521715 7.756472 10.193270 8.079518 33 H 5.514235 7.236800 7.077893 11.541427 8.081077 34 H 2.488366 4.249094 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771261 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897611 6.990264 42 H 7.629184 10.017768 9.635476 14.022761 10.651789 43 H 6.494493 8.698523 8.632659 13.637801 9.852164 44 H 3.084756 4.701800 4.655410 9.624159 5.808407 45 H 2.638943 3.937072 3.487878 7.937749 4.365937 46 H 2.766977 4.825594 4.180555 8.536402 5.059805 47 H 2.708564 4.544176 4.408536 9.406414 5.572401 48 H 3.437493 5.731136 5.398194 10.209327 6.506418 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072672 9.121503 9.072824 7.945258 6.722277 27 C 8.779721 9.701894 9.458161 8.216737 7.113579 28 C 10.160798 11.087896 10.827323 9.568471 8.485932 29 C 10.891724 11.916412 11.784730 10.585185 9.424406 30 C 10.338808 11.457870 11.486555 10.383865 9.140116 31 C 8.975867 10.114292 10.197470 9.143246 7.870939 32 H 9.061001 9.637411 9.322219 8.368420 7.706134 33 H 9.089343 10.146015 10.312735 9.439435 8.297414 34 H 5.212456 6.096704 5.912686 4.755953 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176604 8.799595 7.502377 6.498114 42 H 11.971390 12.987704 12.831032 11.612760 10.471563 43 H 11.046836 12.216717 12.331116 11.278595 10.004511 44 H 6.798357 7.973107 8.295025 7.509540 6.250703 45 H 5.389913 6.443351 6.649806 5.852745 4.671711 46 H 6.402906 7.386546 7.277234 6.131819 4.910143 47 H 6.747116 7.899005 8.071533 7.124628 5.824913 48 H 7.806619 8.904873 8.910325 7.801074 6.525434 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123573 5.023124 5.582657 6.192710 6.266753 33 H 3.349685 4.190866 4.594461 4.329885 3.505480 34 H 3.189672 3.605256 4.991235 5.874858 5.631661 35 H 2.730115 3.991129 4.939836 5.003110 4.067249 36 H 7.256183 8.303953 9.581468 9.978697 9.132874 37 H 8.384247 9.227666 10.590394 11.205999 10.530962 38 H 10.109963 10.736321 12.122936 12.919474 12.413292 39 H 8.162552 8.251721 9.556348 10.668228 10.607056 40 H 5.880369 6.153290 7.509238 8.503335 8.314527 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886476 4.169326 5.142506 5.207092 4.245509 45 H 3.452359 4.429751 5.663904 6.125356 5.460619 46 H 3.366952 3.676534 4.786202 5.527836 5.329522 47 H 4.011891 4.693172 5.619038 5.980393 5.465027 48 H 2.673081 3.129213 3.896206 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757247 0.000000 33 H 2.927146 4.162106 0.000000 34 H 4.428814 5.342997 5.237528 0.000000 35 H 2.810152 7.019533 4.429974 3.502278 0.000000 36 H 7.772069 9.374205 8.074723 5.289967 5.190198 37 H 9.150698 9.537905 9.184136 5.763887 6.831058 38 H 11.055705 10.491200 10.973467 7.134442 8.951999 39 H 9.438473 8.343282 9.794088 5.010616 8.070083 40 H 7.100614 7.114090 7.731231 2.713404 5.607697 41 H 3.368978 4.895053 4.883770 3.168806 4.475505 42 H 3.388161 6.865725 5.095607 6.928738 6.007463 43 H 2.136758 6.983765 3.771913 6.552545 4.550468 44 H 2.965225 5.171315 2.556059 3.554726 2.462538 45 H 4.145811 4.707146 3.725305 2.417713 3.245375 46 H 4.338605 7.418162 6.386852 2.590286 3.061165 47 H 4.487548 8.573833 6.703906 3.866606 2.511860 48 H 3.169496 7.583632 5.752453 3.683032 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234426 7.432136 5.485975 42 H 11.039996 12.288501 13.995239 11.657792 9.532399 43 H 9.621761 11.153648 13.138343 11.556382 9.225888 44 H 5.560180 6.821118 8.793633 8.039182 5.806139 45 H 4.832520 5.591494 7.306744 6.366943 4.284132 46 H 5.849697 6.833035 8.404948 6.367759 4.052729 47 H 5.452439 6.920020 8.816344 7.554678 5.195026 48 H 6.739083 8.085733 9.890803 8.069294 5.696033 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216045 4.705935 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471084 6.488716 6.182402 4.678392 4.365543 47 H 4.830412 6.896402 6.074001 4.789840 4.920343 48 H 3.436950 5.176188 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8167489780 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000004 -0.000001 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2029. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2757 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2193 1152. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=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 0.000000500 0.000001867 2 9 -0.000001035 0.000000574 0.000001519 3 9 -0.000003181 0.000000087 -0.000001105 4 8 -0.000000624 -0.000000142 -0.000000420 5 7 0.000000067 -0.000000234 -0.000000153 6 7 0.000000462 -0.000000363 -0.000001032 7 7 0.000000104 -0.000000417 -0.000000716 8 7 0.000000452 0.000000091 0.000000344 9 7 0.000003073 -0.000001151 -0.000002249 10 6 0.000000312 -0.000000277 -0.000001315 11 6 0.000000088 0.000000153 0.000000001 12 6 0.000000170 0.000000118 0.000000299 13 6 -0.000000659 0.000000097 0.000000204 14 6 -0.000000613 0.000000486 0.000000908 15 6 -0.000001451 0.000000447 0.000000835 16 6 0.000000079 0.000000326 0.000000993 17 6 0.000001350 0.000000314 0.000001377 18 6 0.000001077 -0.000000011 0.000000562 19 6 0.000002629 -0.000000967 -0.000001921 20 6 0.000001541 -0.000000238 -0.000000024 21 6 0.000002325 -0.000000300 0.000000172 22 6 0.000002750 -0.000000532 -0.000000470 23 6 0.000002359 -0.000000711 -0.000001160 24 6 0.000001511 -0.000000653 -0.000001300 25 6 0.000001192 -0.000000444 -0.000000779 26 6 -0.000001399 0.000000278 0.000000147 27 6 -0.000001907 0.000000077 -0.000000541 28 6 -0.000002535 0.000000189 -0.000000570 29 6 -0.000002760 0.000000424 0.000000159 30 6 -0.000002169 0.000000555 0.000000759 31 6 -0.000001507 0.000000477 0.000000779 32 1 0.000000346 -0.000000688 -0.000001915 33 1 -0.000000145 0.000000151 0.000000489 34 1 -0.000000128 -0.000000168 -0.000000440 35 1 -0.000000724 0.000000623 0.000001451 36 1 0.000001876 0.000000298 0.000001701 37 1 0.000002602 -0.000000114 0.000000736 38 1 0.000003303 -0.000000555 -0.000000298 39 1 0.000001247 -0.000000813 -0.000001967 40 1 0.000000553 -0.000000373 -0.000000945 41 1 -0.000001813 -0.000000056 -0.000000973 42 1 -0.000003280 0.000000485 0.000000093 43 1 -0.000002301 0.000000746 0.000001303 44 1 0.000000250 0.000000268 0.000000952 45 1 0.000000761 -0.000000049 0.000000221 46 1 -0.000001436 0.000000293 0.000000268 47 1 -0.000001461 0.000000638 0.000001329 48 1 -0.000001999 0.000000562 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000168 RMS 0.000000036 Search for a local minimum. Step number 62 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 62 DE= 4.55D-13 DEPred=-2.15D-12 R=-2.11D-01 Trust test=-2.11D-01 RLast= 3.62D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 ITU= 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00165 0.00242 0.00343 0.00391 0.00585 Eigenvalues --- 0.00810 0.00838 0.00957 0.01240 0.01611 Eigenvalues --- 0.01696 0.01825 0.01928 0.02015 0.02046 Eigenvalues --- 0.02091 0.02115 0.02123 0.02128 0.02156 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02225 Eigenvalues --- 0.02235 0.02243 0.02264 0.02281 0.02355 Eigenvalues --- 0.02428 0.02504 0.03650 0.04382 0.04581 Eigenvalues --- 0.04991 0.05093 0.05383 0.05442 0.05574 Eigenvalues --- 0.05627 0.05870 0.06422 0.06914 0.07068 Eigenvalues --- 0.08192 0.08383 0.08711 0.09620 0.12393 Eigenvalues --- 0.14902 0.15447 0.15628 0.15800 0.15938 Eigenvalues --- 0.15988 0.15997 0.16000 0.16009 0.16030 Eigenvalues --- 0.16041 0.16059 0.16133 0.16612 0.18234 Eigenvalues --- 0.18501 0.19413 0.20480 0.22040 0.22234 Eigenvalues --- 0.22855 0.23008 0.23445 0.23722 0.23796 Eigenvalues --- 0.24261 0.24497 0.24889 0.24975 0.25183 Eigenvalues --- 0.25199 0.25391 0.25603 0.26241 0.26355 Eigenvalues --- 0.28964 0.29820 0.29901 0.30959 0.32744 Eigenvalues --- 0.33278 0.33722 0.34447 0.34513 0.34549 Eigenvalues --- 0.34652 0.34802 0.35024 0.35267 0.35394 Eigenvalues --- 0.35431 0.35453 0.35488 0.35522 0.35625 Eigenvalues --- 0.35800 0.35956 0.36349 0.36762 0.37714 Eigenvalues --- 0.39078 0.41084 0.41488 0.41947 0.42316 Eigenvalues --- 0.43154 0.45032 0.45218 0.45659 0.46098 Eigenvalues --- 0.46402 0.46698 0.46917 0.47125 0.47650 Eigenvalues --- 0.48011 0.48730 0.48898 0.50880 0.51607 Eigenvalues --- 0.52206 0.53273 0.54392 0.55351 0.58372 Eigenvalues --- 0.62673 0.67447 1.22940 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.39052100D-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= 1.65093244D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 -0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 -0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 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1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 -0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00000 0.00000 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95885 D8 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01255 D11 -3.13623 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0.00000 0.00000 -3.13980 D30 1.22663 0.00000 0.00000 0.00001 0.00001 1.22664 D31 -2.94484 0.00000 0.00000 0.00001 0.00001 -2.94483 D32 -0.82572 -0.00000 0.00000 0.00001 0.00001 -0.82571 D33 -2.95254 0.00000 0.00000 0.00001 0.00001 -2.95253 D34 -0.84083 0.00000 0.00000 0.00001 0.00001 -0.84082 D35 1.27830 -0.00000 0.00000 0.00001 0.00001 1.27830 D36 -0.87183 0.00000 0.00000 0.00001 0.00001 -0.87182 D37 1.23988 0.00000 0.00000 0.00001 0.00001 1.23989 D38 -2.92418 -0.00000 0.00000 0.00001 0.00001 -2.92417 D39 -0.99558 -0.00000 0.00000 0.00000 0.00000 -0.99558 D40 1.14385 -0.00000 0.00000 0.00000 0.00000 1.14385 D41 -3.08139 -0.00000 0.00000 0.00000 0.00000 -3.08138 D42 -3.10111 0.00000 0.00000 0.00000 0.00000 -3.10110 D43 -0.96167 0.00000 0.00000 0.00000 0.00000 -0.96167 D44 1.09628 0.00000 0.00000 0.00000 0.00000 1.09628 D45 1.06216 0.00000 0.00000 0.00000 0.00000 1.06216 D46 -3.08160 0.00000 0.00000 0.00000 0.00000 -3.08160 D47 -1.02364 0.00000 0.00000 0.00000 0.00000 -1.02364 D48 0.02179 -0.00000 0.00000 0.00000 0.00000 0.02180 D49 -3.09559 -0.00000 0.00000 0.00000 0.00000 -3.09559 D50 2.10546 0.00000 0.00000 0.00000 0.00000 2.10546 D51 -1.01192 0.00000 0.00000 0.00000 0.00000 -1.01192 D52 -2.07331 -0.00000 0.00000 0.00000 0.00000 -2.07331 D53 1.09249 -0.00000 0.00000 0.00000 0.00000 1.09249 D54 1.02183 -0.00000 0.00000 -0.00000 -0.00000 1.02183 D55 3.11825 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D56 -1.07084 -0.00000 0.00000 0.00000 0.00000 -1.07084 D57 -1.11843 0.00000 0.00000 0.00000 0.00000 -1.11843 D58 0.97799 0.00000 0.00000 0.00000 0.00000 0.97799 D59 3.07208 0.00000 0.00000 0.00000 0.00000 3.07208 D60 3.09262 -0.00000 0.00000 -0.00000 -0.00000 3.09262 D61 -1.09415 -0.00000 0.00000 0.00000 0.00000 -1.09415 D62 0.99994 -0.00000 0.00000 0.00000 0.00000 0.99994 D63 2.28002 -0.00000 0.00000 -0.00001 -0.00001 2.28001 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86684 D65 -1.85375 -0.00000 0.00000 -0.00001 -0.00001 -1.85376 D66 1.28259 -0.00000 0.00000 -0.00000 -0.00000 1.28258 D67 0.22791 0.00000 0.00000 -0.00001 -0.00001 0.22790 D68 -2.91894 0.00000 0.00000 -0.00000 -0.00000 -2.91894 D69 -0.00858 0.00000 0.00000 0.00000 0.00000 -0.00858 D70 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D71 3.11602 0.00000 0.00000 0.00000 0.00000 3.11602 D72 -0.01792 -0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00586 -0.00000 0.00000 0.00000 0.00000 3.00586 D74 -0.13586 -0.00000 0.00000 0.00000 0.00000 -0.13586 D75 -0.14378 0.00000 0.00000 0.00000 0.00000 -0.14378 D76 2.99769 0.00000 0.00000 0.00000 0.00000 2.99770 D77 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D78 -0.01554 -0.00000 0.00000 0.00000 0.00000 -0.01554 D79 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D80 3.12617 -0.00000 0.00000 -0.00000 -0.00000 3.12617 D81 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D82 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D83 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D84 3.13824 0.00000 0.00000 0.00000 0.00000 3.13824 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D88 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D89 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D90 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D93 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D94 0.00237 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D95 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D96 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13549 0.00000 0.00000 -0.00000 -0.00000 -3.13549 D99 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.12453 -0.00000 0.00000 -0.00000 -0.00000 -3.12453 D102 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D103 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.790031D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890923 8.120053 6.735566 2 9 0 -1.792282 10.948070 2.995958 3 9 0 2.395537 9.331941 -0.055780 4 8 0 1.184363 8.321254 4.471355 5 7 0 1.088255 11.290219 4.951495 6 7 0 2.380362 11.058413 5.302325 7 7 0 2.202656 12.983978 4.100520 8 7 0 -0.465263 7.306576 6.529040 9 7 0 3.545362 3.962387 12.095253 10 6 0 2.996078 12.105589 4.768811 11 6 0 1.008405 12.429734 4.233445 12 6 0 0.044447 10.326069 5.219840 13 6 0 0.057027 9.133083 4.227819 14 6 0 -1.258193 8.307035 4.409633 15 6 0 -1.273050 7.083616 3.494301 16 6 0 -1.414258 7.885437 5.841030 17 6 0 -2.157942 7.390898 8.100525 18 6 0 -0.863407 7.021897 7.818245 19 6 0 2.793418 4.484324 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238777 6.213867 10.098965 22 6 0 0.646698 5.595318 10.963374 23 6 0 1.877528 5.119691 10.482012 24 6 0 2.200559 5.275781 9.125385 25 6 0 1.305185 5.895235 8.269614 26 6 0 0.174644 9.632800 2.797734 27 6 0 1.247085 9.243675 1.993660 28 6 0 1.349125 9.725637 0.697484 29 6 0 0.418744 10.595248 0.149052 30 6 0 -0.651654 10.995788 0.941802 31 6 0 -0.751195 10.512505 2.236062 32 1 0 4.063573 12.240971 4.877284 33 1 0 0.069780 12.810147 3.853183 34 1 0 1.018972 7.872683 5.320254 35 1 0 -2.098628 8.958666 4.150987 36 1 0 -2.715094 7.262436 9.017293 37 1 0 -1.179702 6.586961 10.490857 38 1 0 0.397447 5.479966 12.012702 39 1 0 3.150559 4.908545 8.751942 40 1 0 1.553066 6.010458 7.220102 41 1 0 1.996152 8.568482 2.387282 42 1 0 0.533568 10.950595 -0.868305 43 1 0 -1.405621 11.680479 0.570739 44 1 0 -0.909612 10.855325 5.177146 45 1 0 0.183266 9.948504 6.235617 46 1 0 -0.412619 6.443313 3.702537 47 1 0 -2.183880 6.499848 3.644637 48 1 0 -1.230619 7.386445 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815533 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666378 4.235255 4.794098 0.000000 5 N 5.391356 3.498384 5.533230 3.009074 0.000000 6 N 6.202788 4.768906 5.629407 3.100478 1.358807 7 N 7.519693 4.617847 5.536190 4.787007 2.198833 8 N 2.566754 5.244438 7.459633 2.825757 4.557574 9 N 9.350839 12.652564 13.334234 9.093835 10.524627 10 C 7.376273 5.235576 5.597361 4.206184 2.082784 11 C 6.327615 3.401551 5.469726 4.119122 1.349246 12 C 3.972446 2.950612 5.860723 2.424650 1.446074 13 C 4.000678 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042828 5.860041 2.443377 3.833904 15 C 3.767958 3.930898 5.578223 2.919806 5.039314 16 C 1.742348 4.197268 7.167934 2.969643 4.318146 17 C 1.712320 6.232479 9.540814 5.020701 5.971507 18 C 2.547344 6.287455 8.829342 4.133202 5.499619 19 C 8.184518 11.527951 12.415801 8.054177 9.507610 20 C 3.979976 7.575137 9.565449 4.821159 6.289247 21 C 4.688270 8.676334 10.944443 6.175468 7.350293 22 C 6.063284 9.903550 11.766160 7.061594 8.292741 23 C 6.765808 10.172440 11.360301 6.845326 8.323761 24 C 6.302722 9.256756 10.039135 5.653985 7.404866 25 C 4.991036 7.933279 9.072596 4.508541 6.337415 26 C 5.214654 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600327 28 C 7.550783 4.079922 1.348103 4.030080 4.540108 29 C 7.775773 3.621877 2.354912 4.943635 4.898437 30 C 6.844842 2.350077 3.612330 4.793938 4.380823 31 C 5.527006 1.360522 4.067947 3.680286 3.370756 32 H 8.294588 6.285063 5.964890 4.880452 3.124412 33 H 6.250670 2.769376 5.725998 4.666326 2.133955 34 H 4.165522 4.771112 5.738128 0.974269 3.438071 35 H 2.830380 2.320705 6.167150 3.359607 4.029042 36 H 2.443911 7.119829 10.617064 6.082139 6.871624 37 H 4.402371 8.692989 11.469473 6.695594 7.612411 38 H 6.755117 10.770179 12.824910 8.097163 9.170436 39 H 7.132956 9.697366 9.884961 5.816866 7.708583 40 H 4.943097 7.308540 8.042416 3.609893 5.765284 41 H 6.556840 4.514993 2.590546 2.250218 3.848027 42 H 8.806699 4.510223 2.597531 5.987399 5.856031 43 H 7.272403 2.562736 4.511868 5.762570 5.055961 44 H 3.719674 2.354844 6.374027 3.362200 2.057067 45 H 3.611623 3.923941 6.697459 2.600530 2.065956 46 H 4.260600 4.763986 5.509524 2.582266 5.225420 47 H 3.560732 4.512296 6.533368 3.917403 5.946630 48 H 4.658812 3.647506 4.815330 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866076 6.726693 0.000000 9 N 9.892152 12.128797 7.632262 0.000000 10 C 1.326771 1.359301 6.173315 10.967689 0.000000 11 C 2.214789 1.323288 5.804154 11.829629 2.083874 12 C 2.449415 3.602114 3.330338 10.001208 3.475953 13 C 3.203021 4.410138 2.984046 10.039974 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693451 6.874759 3.148312 10.340963 6.713423 16 C 4.975653 6.488957 1.307299 8.894012 6.197613 17 C 6.471228 8.142322 2.311242 7.761457 7.739028 18 C 5.757200 7.666070 1.378988 6.862262 7.073796 19 C 8.954175 11.198397 6.480441 1.169301 10.083116 20 C 6.252324 8.352132 2.458021 5.398700 7.561382 21 C 7.303237 9.368903 3.740277 4.834670 8.578299 22 C 8.055959 10.203532 4.881411 3.514237 9.288478 23 C 7.896229 10.132925 5.088922 2.592984 9.093657 24 C 6.934475 9.201390 4.239309 3.514770 8.139955 25 C 6.051382 8.272671 2.855866 4.836300 7.326885 26 C 3.629125 4.128012 4.443360 11.399964 4.237963 27 C 3.940159 4.397935 5.220551 11.628252 4.353274 28 C 4.903499 4.788106 6.568935 12.959461 4.995232 29 C 5.533415 4.949996 7.231948 14.017214 5.501450 30 C 5.311422 4.698668 6.697929 13.837743 5.402186 31 C 4.416632 4.278974 5.365576 12.592382 4.795289 32 H 2.100548 2.149055 6.898327 10.995570 1.081499 33 H 3.241508 2.154194 6.142946 12.581504 3.146108 34 H 3.464474 5.386483 1.996144 8.220320 4.704310 35 H 5.078963 5.891242 3.324518 10.951200 6.020038 36 H 7.360306 9.005275 3.354861 7.717348 8.609485 37 H 7.719379 9.653942 4.089531 5.638146 8.979656 38 H 8.948753 11.053126 5.843913 3.495601 10.155083 39 H 7.093232 9.367330 4.875040 3.496971 8.227189 40 H 5.462978 7.667055 2.496225 5.650746 6.726197 41 H 3.852901 4.740721 4.980475 10.856374 4.379802 42 H 6.441968 5.622252 8.306458 15.031959 6.258998 43 H 6.091678 5.213264 7.450950 14.727375 6.097498 44 H 3.298613 3.921288 3.823439 10.734038 4.121203 45 H 2.632520 4.225006 2.736142 9.026218 3.836202 46 H 5.626652 7.055378 2.955861 9.605118 6.694590 47 H 6.660387 7.841777 3.453149 10.520258 7.714925 48 H 5.889598 6.772061 4.155994 11.298819 6.748024 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431189 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859381 3.902152 2.550975 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097177 4.665200 4.789483 3.907881 4.700506 18 C 6.752715 4.300402 4.265613 3.664160 4.343743 19 C 10.826471 8.915056 8.948507 8.913050 9.234819 20 C 7.606429 5.292343 5.288229 4.924284 5.460378 21 C 8.636943 6.387197 6.563511 6.147280 6.741496 22 C 9.598542 7.465313 7.630936 7.343945 7.854139 23 C 9.655915 7.626075 7.650913 7.540935 7.912727 24 C 8.748220 6.738510 6.592394 6.587092 6.858814 25 C 7.686249 5.524752 5.327070 5.223709 5.555462 26 C 3.252578 2.522731 1.519439 2.531579 3.013198 27 C 3.901867 3.609176 2.533759 3.604253 3.642645 28 C 4.464443 4.744935 3.805773 4.752956 4.655992 29 C 4.516115 5.091703 4.348000 5.118651 5.136577 30 C 3.955617 4.385737 3.843151 4.429801 4.712375 31 C 3.280472 3.093661 2.554041 3.137763 3.689551 32 H 3.127972 4.465151 5.112063 6.634436 7.549206 33 H 1.081818 2.835320 3.696122 4.727703 5.892806 34 H 4.684866 2.641758 1.925451 2.490656 3.034814 35 H 4.659266 2.757718 2.164063 1.094464 2.151425 36 H 7.965590 5.605494 5.841492 4.944116 5.710946 37 H 8.836347 6.577469 6.872982 6.320293 7.014783 38 H 10.449372 8.351784 8.606134 8.278895 8.827536 39 H 9.031828 7.174486 6.919852 7.059920 7.207083 40 H 7.100977 4.990138 4.576317 4.590879 4.797936 41 H 4.392405 3.862855 2.732501 3.840445 3.757393 42 H 5.333027 6.139608 5.431475 6.168910 6.103256 43 H 4.450204 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684095 4.146064 45 H 3.293334 1.092533 2.170737 2.847181 4.224128 46 H 6.175630 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699646 3.506522 2.169802 1.092244 48 H 5.800591 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211817 5.753250 10.334796 6.777228 27 C 4.871325 7.233311 6.581509 10.626099 7.424088 28 C 6.121984 8.517954 7.931629 11.975370 8.805235 29 C 6.565179 8.951709 8.557410 12.993809 9.577491 30 C 5.853057 8.155455 7.944942 12.765801 9.093026 31 C 4.509649 6.790824 6.584656 11.501691 7.752112 32 H 7.064426 8.521722 7.756488 10.193308 8.079542 33 H 5.514225 7.236776 7.077881 11.541427 8.081069 34 H 2.488368 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897612 6.990266 42 H 7.629180 10.017763 9.635473 14.022761 10.651787 43 H 6.494488 8.698515 8.632654 13.637798 9.852160 44 H 3.084743 4.701779 4.655395 9.624149 5.808394 45 H 2.638945 3.937066 3.487874 7.937744 4.365932 46 H 2.766976 4.825595 4.180553 8.536396 5.059801 47 H 2.708564 4.544181 4.408536 9.406410 5.572399 48 H 3.437493 5.731139 5.398193 10.209322 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072823 7.945258 6.722276 27 C 8.779720 9.701893 9.458162 8.216739 7.113581 28 C 10.160797 11.087896 10.827324 9.568473 8.485934 29 C 10.891721 11.916409 11.784729 10.585185 9.424406 30 C 10.338804 11.457866 11.486553 10.383864 9.140115 31 C 8.975862 10.114287 10.197467 9.143244 7.870937 32 H 9.061024 9.637439 9.322253 8.368456 7.706165 33 H 9.089330 10.146005 10.312733 9.439439 8.297416 34 H 5.212454 6.096702 5.912684 4.755951 3.562435 35 H 6.809655 8.078213 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799596 7.502379 6.498117 42 H 11.971387 12.987702 12.831032 11.612761 10.471563 43 H 11.046830 12.216712 12.331113 11.278593 10.004509 44 H 6.798341 7.973092 8.295014 7.509531 6.250694 45 H 5.389907 6.443344 6.649800 5.852741 4.671707 46 H 6.402903 7.386542 7.277228 6.131812 4.910137 47 H 6.747115 7.899004 8.071529 7.124623 5.824908 48 H 7.806618 8.904870 8.910320 7.801068 6.525429 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123559 5.023113 5.582639 6.192685 6.266727 33 H 3.349702 4.190894 4.594493 4.329912 3.505496 34 H 3.189673 3.605258 4.991237 5.874859 5.631662 35 H 2.730112 3.991126 4.939830 5.003103 4.067243 36 H 7.256179 8.303950 9.581464 9.978691 9.132867 37 H 8.384244 9.227664 10.590393 11.205995 10.530957 38 H 10.109961 10.736320 12.122935 12.919471 12.413288 39 H 8.162552 8.251723 9.556351 10.668229 10.607056 40 H 5.880370 6.153292 7.509240 8.503336 8.314526 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886482 4.169333 5.142515 5.207101 4.245517 45 H 3.452359 4.429750 5.663904 6.125357 5.460620 46 H 3.366953 3.676535 4.786202 5.527837 5.329523 47 H 4.011891 4.693169 5.619034 5.980390 5.465026 48 H 2.673081 3.129209 3.896202 4.276420 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757225 0.000000 33 H 2.927156 4.162106 0.000000 34 H 4.428814 5.343010 5.237539 0.000000 35 H 2.810148 7.019527 4.429965 3.502281 0.000000 36 H 7.772062 9.374211 8.074693 5.289966 5.190199 37 H 9.150692 9.537923 9.184116 5.763886 6.831059 38 H 11.055700 10.491227 10.973453 7.134440 8.952000 39 H 9.438472 8.343323 9.794098 5.010615 8.070082 40 H 7.100613 7.114122 7.731239 2.713403 5.607696 41 H 3.368978 4.895050 4.883799 3.168808 4.475502 42 H 3.388161 6.865697 5.095633 6.928739 6.007456 43 H 2.136758 6.983735 3.771922 6.552545 4.550462 44 H 2.965232 5.171315 2.556056 3.554724 2.462534 45 H 4.145812 4.707149 3.725302 2.417710 3.245382 46 H 4.338607 7.418165 6.386860 2.590282 3.061165 47 H 4.487548 8.573831 6.703906 3.866605 2.511860 48 H 3.169498 7.583624 5.752463 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234427 7.432139 5.485978 42 H 11.039990 12.288497 13.995236 11.657794 9.532400 43 H 9.621751 11.153641 13.138338 11.556381 9.225887 44 H 5.560157 6.821100 8.793617 8.039175 5.806133 45 H 4.832513 5.591487 7.306738 6.366939 4.284130 46 H 5.849700 6.833034 8.404944 6.367751 4.052721 47 H 5.452446 6.920022 8.816344 7.554671 5.195019 48 H 6.739087 8.085733 9.890801 8.069287 5.696027 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632111 6.216054 4.705942 0.000000 45 H 4.472214 7.182799 6.133118 1.771176 0.000000 46 H 3.471083 6.488717 6.182404 4.678389 4.365540 47 H 4.830410 6.896399 6.074000 4.789835 4.920345 48 H 3.436944 5.176186 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8170627456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000005 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 198. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 3281 2975. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000714 0.000000538 0.000001876 2 9 -0.000000927 0.000000663 0.000001391 3 9 -0.000003011 0.000000025 -0.000001230 4 8 -0.000000635 -0.000000001 -0.000000632 5 7 0.000000503 0.000000041 -0.000000269 6 7 0.000000225 -0.000000353 -0.000001013 7 7 0.000000067 0.000000013 -0.000000778 8 7 0.000000332 0.000000061 0.000000396 9 7 0.000003072 -0.000001227 -0.000002295 10 6 0.000000274 -0.000000717 -0.000001198 11 6 -0.000000155 -0.000000345 -0.000000137 12 6 0.000000261 0.000000039 0.000000342 13 6 -0.000000560 0.000000269 0.000000215 14 6 -0.000000749 0.000000278 0.000000945 15 6 -0.000001432 0.000000521 0.000000835 16 6 0.000000131 0.000000277 0.000000976 17 6 0.000001338 0.000000198 0.000001407 18 6 0.000001154 0.000000081 0.000000585 19 6 0.000002649 -0.000000828 -0.000001812 20 6 0.000001529 -0.000000213 -0.000000016 21 6 0.000002291 -0.000000259 0.000000155 22 6 0.000002750 -0.000000556 -0.000000406 23 6 0.000002330 -0.000000761 -0.000001199 24 6 0.000001575 -0.000000696 -0.000001352 25 6 0.000001155 -0.000000414 -0.000000805 26 6 -0.000001337 0.000000225 0.000000233 27 6 -0.000001952 0.000000169 -0.000000382 28 6 -0.000002674 0.000000215 -0.000000396 29 6 -0.000002730 0.000000435 0.000000064 30 6 -0.000002260 0.000000583 0.000000851 31 6 -0.000001530 0.000000441 0.000000860 32 1 0.000000408 -0.000000641 -0.000001885 33 1 -0.000000115 0.000000244 0.000000543 34 1 -0.000000292 -0.000000073 -0.000000485 35 1 -0.000000649 0.000000516 0.000001516 36 1 0.000001847 0.000000280 0.000001713 37 1 0.000002609 -0.000000136 0.000000734 38 1 0.000003285 -0.000000552 -0.000000307 39 1 0.000001240 -0.000000811 -0.000001981 40 1 0.000000563 -0.000000391 -0.000000921 41 1 -0.000001814 -0.000000074 -0.000000999 42 1 -0.000003291 0.000000497 0.000000068 43 1 -0.000002282 0.000000742 0.000001282 44 1 0.000000330 0.000000255 0.000000914 45 1 0.000000701 -0.000000010 0.000000172 46 1 -0.000001452 0.000000284 0.000000268 47 1 -0.000001469 0.000000633 0.000001316 48 1 -0.000002019 0.000000537 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000045 Search for a local minimum. Step number 63 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 63 DE= -3.18D-12 DEPred=-2.79D-12 R= 1.14D+00 Trust test= 1.14D+00 RLast= 4.16D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00169 0.00229 0.00342 0.00393 0.00583 Eigenvalues --- 0.00807 0.00836 0.00956 0.01237 0.01610 Eigenvalues --- 0.01695 0.01825 0.01928 0.02020 0.02046 Eigenvalues --- 0.02098 0.02117 0.02125 0.02128 0.02163 Eigenvalues --- 0.02174 0.02186 0.02207 0.02216 0.02226 Eigenvalues --- 0.02235 0.02243 0.02264 0.02281 0.02370 Eigenvalues --- 0.02429 0.02508 0.03649 0.04383 0.04583 Eigenvalues --- 0.04992 0.05095 0.05382 0.05431 0.05572 Eigenvalues --- 0.05628 0.05873 0.06380 0.06930 0.07065 Eigenvalues --- 0.08197 0.08384 0.08728 0.09617 0.12374 Eigenvalues --- 0.14883 0.15450 0.15626 0.15787 0.15938 Eigenvalues --- 0.15988 0.15997 0.16000 0.16009 0.16030 Eigenvalues --- 0.16042 0.16060 0.16132 0.16600 0.18134 Eigenvalues --- 0.18500 0.19423 0.20466 0.22040 0.22245 Eigenvalues --- 0.22854 0.23012 0.23454 0.23730 0.23796 Eigenvalues --- 0.24301 0.24506 0.24887 0.24978 0.25173 Eigenvalues --- 0.25209 0.25398 0.25608 0.26246 0.26362 Eigenvalues --- 0.28998 0.29817 0.29893 0.30952 0.32751 Eigenvalues --- 0.33291 0.33699 0.34450 0.34513 0.34548 Eigenvalues --- 0.34653 0.34797 0.35022 0.35267 0.35394 Eigenvalues --- 0.35430 0.35454 0.35488 0.35521 0.35630 Eigenvalues --- 0.35802 0.35956 0.36349 0.36768 0.37730 Eigenvalues --- 0.39063 0.41072 0.41491 0.41926 0.42316 Eigenvalues --- 0.43151 0.45024 0.45217 0.45669 0.46155 Eigenvalues --- 0.46401 0.46695 0.46916 0.47124 0.47648 Eigenvalues --- 0.48010 0.48722 0.48946 0.50920 0.51536 Eigenvalues --- 0.52203 0.53274 0.54391 0.55359 0.58358 Eigenvalues --- 0.62665 0.67426 1.22988 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-2.14998075D-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= 1.68997394D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 -0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A83 2.15134 0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95885 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 0.00000 0.00000 0.00000 0.00000 3.04151 D10 -0.01255 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11499 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.766091D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890930 8.120037 6.735564 2 9 0 -1.792292 10.948072 2.995950 3 9 0 2.395538 9.331948 -0.055776 4 8 0 1.184357 8.321259 4.471353 5 7 0 1.088260 11.290214 4.951495 6 7 0 2.380359 11.058404 5.302350 7 7 0 2.202685 12.983957 4.100520 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545373 3.962401 12.095252 10 6 0 2.996090 12.105571 4.768835 11 6 0 1.008429 12.429720 4.233430 12 6 0 0.044440 10.326075 5.219835 13 6 0 0.057019 9.133087 4.227818 14 6 0 -1.258199 8.307036 4.409635 15 6 0 -1.273058 7.083619 3.494301 16 6 0 -1.414262 7.885436 5.841031 17 6 0 -2.157947 7.390882 8.100523 18 6 0 -0.863408 7.021894 7.818244 19 6 0 2.793427 4.484337 11.367636 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238777 6.213863 10.098964 22 6 0 0.646700 5.595317 10.963373 23 6 0 1.877535 5.119699 10.482013 24 6 0 2.200567 5.275794 9.125387 25 6 0 1.305191 5.895244 8.269616 26 6 0 0.174636 9.632802 2.797732 27 6 0 1.247080 9.243680 1.993661 28 6 0 1.349122 9.725641 0.697485 29 6 0 0.418741 10.595251 0.149051 30 6 0 -0.651660 10.995789 0.941798 31 6 0 -0.751203 10.512506 2.236058 32 1 0 4.063584 12.240947 4.877325 33 1 0 0.069812 12.810137 3.853149 34 1 0 1.018965 7.872690 5.320254 35 1 0 -2.098636 8.958667 4.150992 36 1 0 -2.715101 7.262411 9.017289 37 1 0 -1.179705 6.586949 10.490855 38 1 0 0.397448 5.479961 12.012700 39 1 0 3.150570 4.908565 8.751945 40 1 0 1.553074 6.010472 7.220104 41 1 0 1.996147 8.568488 2.387284 42 1 0 0.533566 10.950598 -0.868306 43 1 0 -1.405626 11.680479 0.570733 44 1 0 -0.909613 10.855338 5.177132 45 1 0 0.183249 9.948512 6.235615 46 1 0 -0.412626 6.443317 3.702532 47 1 0 -2.183887 6.499850 3.644638 48 1 0 -1.230631 7.386450 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815548 0.000000 3 F 8.691247 5.427965 0.000000 4 O 4.666380 4.235256 4.794095 0.000000 5 N 5.391371 3.498399 5.533222 3.009064 0.000000 6 N 6.202789 4.768927 5.629423 3.100474 1.358807 7 N 7.519714 4.617872 5.536168 4.786989 2.198833 8 N 2.566754 5.244445 7.459632 2.825756 4.557568 9 N 9.350838 12.652571 13.334227 9.093837 10.524615 10 C 7.376280 5.235602 5.597367 4.206173 2.082784 11 C 6.327642 3.401569 5.469694 4.119103 1.349246 12 C 3.972460 2.950615 5.860718 2.424649 1.446074 13 C 4.000683 2.869079 4.884403 1.410413 2.498072 14 C 2.847934 3.042832 5.860045 2.443377 3.833906 15 C 3.767952 3.930897 5.578227 2.919807 5.039314 16 C 1.742348 4.197276 7.167935 2.969642 4.318148 17 C 1.712320 6.232492 9.540815 5.020704 5.971518 18 C 2.547344 6.287465 8.829341 4.133203 5.499620 19 C 8.184517 11.527958 12.415796 8.054179 9.507599 20 C 3.979975 7.575146 9.565447 4.821160 6.289243 21 C 4.688269 8.676344 10.944442 6.175470 7.350293 22 C 6.063283 9.903559 11.766158 7.061597 8.292738 23 C 6.765808 10.172447 11.360297 6.845327 8.323752 24 C 6.302722 9.256762 10.039130 5.653986 7.404853 25 C 4.991036 7.933285 9.072592 4.508541 6.337403 26 C 5.214660 2.374453 3.628419 2.353867 2.867127 27 C 6.393070 3.625923 2.350944 2.644571 3.600320 28 C 7.550789 4.079921 1.348103 4.030077 4.540103 29 C 7.775781 3.621876 2.354912 4.943633 4.898439 30 C 6.844853 2.350077 3.612331 4.793937 4.380831 31 C 5.527016 1.360522 4.067947 3.680286 3.370765 32 H 8.294590 6.285092 5.964909 4.880443 3.124412 33 H 6.250708 2.769388 5.725949 4.666306 2.133955 34 H 4.165521 4.771113 5.738125 0.974269 3.438060 35 H 2.830379 2.320711 6.167157 3.359607 4.029047 36 H 2.443911 7.119844 10.617066 6.082142 6.871639 37 H 4.402370 8.693000 11.469473 6.695597 7.612416 38 H 6.755116 10.770189 12.824908 8.097166 9.170435 39 H 7.132956 9.697370 9.884954 5.816866 7.708566 40 H 4.943097 7.308545 8.042410 3.609891 5.765268 41 H 6.556842 4.514993 2.590545 2.250216 3.848016 42 H 8.806708 4.510222 2.597532 5.987397 5.856032 43 H 7.272415 2.562735 4.511869 5.762570 5.055972 44 H 3.719704 2.354840 6.374015 3.362200 2.057068 45 H 3.611627 3.923940 6.697460 2.600536 2.065955 46 H 4.260594 4.763985 5.509524 2.582268 5.225417 47 H 3.560722 4.512296 6.533373 3.917404 5.946630 48 H 4.658806 3.647500 4.815338 3.288239 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866058 6.726684 0.000000 9 N 9.892120 12.128769 7.632262 0.000000 10 C 1.326771 1.359301 6.173298 10.967648 0.000000 11 C 2.214789 1.323288 5.804151 11.829617 2.083874 12 C 2.449414 3.602114 3.330340 10.001211 3.475952 13 C 3.203026 4.410135 2.984047 10.039976 4.215033 14 C 4.648233 5.826393 2.474176 10.050814 5.714618 15 C 5.693454 6.874757 3.148317 10.340969 6.713424 16 C 4.975645 6.488960 1.307299 8.894012 6.197608 17 C 6.471221 8.142335 2.311242 7.761456 7.739026 18 C 5.757183 7.666068 1.378988 6.862262 7.073782 19 C 8.954143 11.198371 6.480441 1.169301 10.083078 20 C 6.252301 8.352122 2.458021 5.398700 7.561358 21 C 7.303215 9.368898 3.740277 4.834670 8.578278 22 C 8.055934 10.203521 4.881411 3.514238 9.288452 23 C 7.896199 10.132903 5.088922 2.592983 9.093622 24 C 6.934443 9.201362 4.239310 3.514769 8.139916 25 C 6.051353 8.272648 2.855867 4.836299 7.326852 26 C 3.629142 4.128011 4.443360 11.399965 4.237976 27 C 3.940173 4.397920 5.220551 11.628250 4.353279 28 C 4.903518 4.788093 6.568935 12.959458 4.995244 29 C 5.533439 4.949998 7.231950 14.017212 5.501473 30 C 5.311447 4.698683 6.697932 13.837744 5.402213 31 C 4.416654 4.278989 5.365579 12.592385 4.795313 32 H 2.100548 2.149055 6.898305 10.995515 1.081499 33 H 3.241508 2.154194 6.142951 12.581503 3.146108 34 H 3.464460 5.386464 1.996142 8.220322 4.704292 35 H 5.078968 5.891253 3.324517 10.951199 6.020047 36 H 7.360301 9.005294 3.354861 7.717348 8.609486 37 H 7.719362 9.653945 4.089531 5.638147 8.979642 38 H 8.948729 11.053119 5.843913 3.495602 10.155059 39 H 7.093197 9.367294 4.875041 3.496970 8.227145 40 H 5.462948 7.667026 2.496226 5.650745 6.726161 41 H 3.852909 4.740696 4.980472 10.856370 4.379797 42 H 6.441993 5.622254 8.306460 15.031957 6.259022 43 H 6.091704 5.213287 7.450954 14.727378 6.097530 44 H 3.298611 3.921290 3.823452 10.734052 4.121203 45 H 2.632515 4.225006 2.736142 9.026226 3.836198 46 H 5.626652 7.055368 2.955867 9.605126 6.694585 47 H 6.660388 7.841778 3.453153 10.520264 7.714926 48 H 5.889607 6.772060 4.155998 11.298826 6.748030 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431181 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859377 3.902152 2.550975 1.528008 0.000000 16 C 5.394843 2.910397 2.514708 1.500333 2.483947 17 C 7.097199 4.665214 4.789488 3.907882 4.700502 18 C 6.752722 4.300410 4.265616 3.664160 4.343744 19 C 10.826460 8.915060 8.948509 8.913052 9.234825 20 C 7.606429 5.292349 5.288231 4.924285 5.460381 21 C 8.636949 6.387205 6.563514 6.147281 6.741498 22 C 9.598544 7.465320 7.630940 7.343946 7.854143 23 C 9.655907 7.626080 7.650916 7.540936 7.912733 24 C 8.748205 6.738512 6.592396 6.587094 6.858821 25 C 7.686237 5.524754 5.327071 5.223711 5.555469 26 C 3.252567 2.522729 1.519439 2.531581 3.013198 27 C 3.901842 3.609172 2.533759 3.604255 3.642648 28 C 4.464417 4.744931 3.805772 4.752959 4.655995 29 C 4.516100 5.091701 4.348001 5.118655 5.136579 30 C 3.955615 4.385736 3.843151 4.429805 4.712375 31 C 3.280474 3.093660 2.554042 3.137767 3.689550 32 H 3.127973 4.465150 5.112066 6.634438 7.549208 33 H 1.081818 2.835320 3.696111 4.727706 5.892799 34 H 4.684850 2.641756 1.925450 2.490654 3.034816 35 H 4.659277 2.757717 2.164063 1.094464 2.151424 36 H 7.965617 5.605511 5.841498 4.944116 5.710941 37 H 8.836361 6.577480 6.872986 6.320293 7.014782 38 H 10.449378 8.351793 8.606138 8.278896 8.827538 39 H 9.031806 7.174486 6.919853 7.059922 7.207091 40 H 7.100958 4.990138 4.576317 4.590882 4.797945 41 H 4.392375 3.862851 2.732500 3.840446 3.757396 42 H 5.333011 6.139605 5.431476 6.168914 6.103258 43 H 4.450210 5.054825 4.690715 5.112633 5.449398 44 H 2.654833 1.091861 2.191283 2.684102 4.146068 45 H 3.293335 1.092533 2.170737 2.847177 4.224127 46 H 6.175620 4.193677 2.780531 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800584 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229399 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269282 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153831 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211822 5.753253 10.334797 6.777230 27 C 4.871327 7.233314 6.581509 10.626097 7.424087 28 C 6.121986 8.517958 7.931630 11.975367 8.805235 29 C 6.565184 8.951715 8.557413 12.993809 9.577493 30 C 5.853062 8.155464 7.944947 12.765803 9.093030 31 C 4.509654 6.790833 6.584662 11.501694 7.752117 32 H 7.064418 8.521713 7.756467 10.193255 8.079509 33 H 5.514239 7.236810 7.077898 11.541427 8.081080 34 H 2.488366 4.249095 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601947 2.938323 37 H 4.833420 2.704987 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901613 7.161309 6.329639 9.897609 6.990263 42 H 7.629185 10.017770 9.635477 14.022760 10.651789 43 H 6.494495 8.698526 8.632661 13.637801 9.852165 44 H 3.084760 4.701808 4.655416 9.624163 5.808412 45 H 2.638943 3.937074 3.487879 7.937751 4.365938 46 H 2.766977 4.825593 4.180555 8.536405 5.059806 47 H 2.708563 4.544174 4.408536 9.406416 5.572401 48 H 3.437493 5.731135 5.398194 10.209329 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072673 9.121503 9.072824 7.945258 6.722277 27 C 8.779721 9.701893 9.458161 8.216736 7.113579 28 C 10.160798 11.087896 10.827322 9.568470 8.485932 29 C 10.891725 11.916412 11.784730 10.585184 9.424406 30 C 10.338809 11.457870 11.486555 10.383865 9.140116 31 C 8.975868 10.114293 10.197471 9.143246 7.870939 32 H 9.060992 9.637400 9.322205 8.368406 7.706122 33 H 9.089349 10.146019 10.312736 9.439434 8.297414 34 H 5.212456 6.096704 5.912686 4.755953 3.562436 35 H 6.809654 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275313 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367147 9.176603 8.799593 7.502376 6.498113 42 H 11.971391 12.987705 12.831032 11.612760 10.471563 43 H 11.046837 12.216718 12.331117 11.278595 10.004512 44 H 6.798363 7.973112 8.295029 7.509543 6.250707 45 H 5.389915 6.443353 6.649808 5.852747 4.671712 46 H 6.402907 7.386548 7.277236 6.131822 4.910146 47 H 6.747116 7.899006 8.071534 7.124630 5.824915 48 H 7.806620 8.904874 8.910326 7.801076 6.525436 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123578 5.023129 5.582664 6.192720 6.266763 33 H 3.349679 4.190855 4.594449 4.329875 3.505474 34 H 3.189671 3.605255 4.991235 5.874857 5.631661 35 H 2.730116 3.991131 4.939837 5.003112 4.067251 36 H 7.256185 8.303954 9.581469 9.978699 9.132877 37 H 8.384248 9.227666 10.590395 11.206000 10.530964 38 H 10.109964 10.736321 12.122936 12.919474 12.413293 39 H 8.162552 8.251720 9.556346 10.668227 10.607056 40 H 5.880369 6.153289 7.509237 8.503335 8.314527 41 H 2.149217 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886474 4.169323 5.142503 5.207089 4.245506 45 H 3.452359 4.429751 5.663904 6.125356 5.460618 46 H 3.366951 3.676534 4.786201 5.527835 5.329521 47 H 4.011891 4.693172 5.619039 5.980394 5.465028 48 H 2.673080 3.129214 3.896207 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757255 0.000000 33 H 2.927142 4.162106 0.000000 34 H 4.428814 5.342992 5.237525 0.000000 35 H 2.810154 7.019536 4.429977 3.502278 0.000000 36 H 7.772072 9.374203 8.074734 5.289967 5.190198 37 H 9.150699 9.537898 9.184144 5.763888 6.831057 38 H 11.055706 10.491190 10.973472 7.134443 8.951999 39 H 9.438473 8.343266 9.794085 5.010617 8.070083 40 H 7.100614 7.114077 7.731228 2.713403 5.607698 41 H 3.368978 4.895054 4.883760 3.168806 4.475505 42 H 3.388161 6.865735 5.095596 6.928738 6.007465 43 H 2.136758 6.983776 3.771910 6.552545 4.550470 44 H 2.965223 5.171314 2.556061 3.554727 2.462539 45 H 4.145811 4.707144 3.725306 2.417715 3.245373 46 H 4.338604 7.418161 6.386848 2.590287 3.061165 47 H 4.487548 8.573833 6.703906 3.866606 2.511860 48 H 3.169495 7.583635 5.752450 3.683033 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234425 7.432135 5.485973 42 H 11.039998 12.288502 13.995239 11.657791 9.532398 43 H 9.621764 11.153650 13.138345 11.556382 9.225888 44 H 5.560189 6.821125 8.793638 8.039184 5.806142 45 H 4.832523 5.591496 7.306747 6.366944 4.284134 46 H 5.849696 6.833035 8.404949 6.367762 4.052732 47 H 5.452437 6.920019 8.816344 7.554681 5.195029 48 H 6.739082 8.085732 9.890803 8.069297 5.696036 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632103 6.216041 4.705932 0.000000 45 H 4.472216 7.182798 6.133116 1.771176 0.000000 46 H 3.471083 6.488715 6.182401 4.678394 4.365544 47 H 4.830413 6.896403 6.074001 4.789842 4.920342 48 H 3.436951 5.176189 4.688479 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8167005150 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000007 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2343 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2778 2663. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=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 0.000000495 0.000001864 2 9 -0.000001090 0.000000554 0.000001551 3 9 -0.000003234 0.000000109 -0.000001070 4 8 -0.000000646 -0.000000193 -0.000000354 5 7 0.000000025 -0.000000281 -0.000000130 6 7 0.000000477 -0.000000384 -0.000001028 7 7 0.000000015 -0.000000483 -0.000000748 8 7 0.000000464 0.000000071 0.000000337 9 7 0.000003065 -0.000001116 -0.000002238 10 6 0.000000351 -0.000000215 -0.000001301 11 6 0.000000159 0.000000287 0.000000025 12 6 0.000000133 0.000000151 0.000000293 13 6 -0.000000629 0.000000056 0.000000208 14 6 -0.000000595 0.000000513 0.000000895 15 6 -0.000001459 0.000000427 0.000000835 16 6 0.000000084 0.000000339 0.000001011 17 6 0.000001353 0.000000325 0.000001378 18 6 0.000001080 -0.000000009 0.000000553 19 6 0.000002707 -0.000001080 -0.000001886 20 6 0.000001525 -0.000000236 -0.000000035 21 6 0.000002318 -0.000000301 0.000000179 22 6 0.000002675 -0.000000487 -0.000000478 23 6 0.000002368 -0.000000691 -0.000001142 24 6 0.000001498 -0.000000629 -0.000001364 25 6 0.000001193 -0.000000449 -0.000000791 26 6 -0.000001403 0.000000288 0.000000120 27 6 -0.000001916 0.000000045 -0.000000571 28 6 -0.000002466 0.000000161 -0.000000611 29 6 -0.000002785 0.000000438 0.000000171 30 6 -0.000002166 0.000000556 0.000000741 31 6 -0.000001473 0.000000484 0.000000737 32 1 0.000000350 -0.000000691 -0.000001927 33 1 -0.000000121 0.000000122 0.000000498 34 1 -0.000000094 -0.000000161 -0.000000447 35 1 -0.000000737 0.000000660 0.000001431 36 1 0.000001877 0.000000303 0.000001699 37 1 0.000002608 -0.000000114 0.000000736 38 1 0.000003305 -0.000000559 -0.000000281 39 1 0.000001262 -0.000000817 -0.000001968 40 1 0.000000551 -0.000000365 -0.000000950 41 1 -0.000001812 -0.000000043 -0.000000973 42 1 -0.000003275 0.000000480 0.000000094 43 1 -0.000002300 0.000000744 0.000001307 44 1 0.000000239 0.000000260 0.000000969 45 1 0.000000771 -0.000000068 0.000000239 46 1 -0.000001434 0.000000303 0.000000271 47 1 -0.000001460 0.000000637 0.000001331 48 1 -0.000001994 0.000000564 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000053 Search for a local minimum. Step number 64 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 64 DE= -9.55D-12 DEPred=-4.77D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 5.69D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00164 0.00243 0.00346 0.00392 0.00588 Eigenvalues --- 0.00808 0.00838 0.00954 0.01240 0.01614 Eigenvalues --- 0.01696 0.01825 0.01929 0.02015 0.02046 Eigenvalues --- 0.02093 0.02115 0.02124 0.02128 0.02154 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02225 Eigenvalues --- 0.02235 0.02243 0.02264 0.02281 0.02361 Eigenvalues --- 0.02429 0.02504 0.03635 0.04372 0.04583 Eigenvalues --- 0.04991 0.05096 0.05367 0.05414 0.05573 Eigenvalues --- 0.05627 0.05872 0.06362 0.06937 0.07074 Eigenvalues --- 0.08186 0.08401 0.08710 0.09611 0.12404 Eigenvalues --- 0.14896 0.15444 0.15616 0.15791 0.15938 Eigenvalues --- 0.15988 0.15997 0.16000 0.16009 0.16030 Eigenvalues --- 0.16040 0.16059 0.16133 0.16587 0.18208 Eigenvalues --- 0.18533 0.19429 0.20470 0.22041 0.22234 Eigenvalues --- 0.22854 0.22997 0.23454 0.23726 0.23796 Eigenvalues --- 0.24288 0.24501 0.24848 0.24975 0.25124 Eigenvalues --- 0.25201 0.25402 0.25614 0.26241 0.26355 Eigenvalues --- 0.28961 0.29810 0.29900 0.30939 0.32765 Eigenvalues --- 0.33313 0.33705 0.34449 0.34513 0.34548 Eigenvalues --- 0.34652 0.34807 0.35026 0.35268 0.35394 Eigenvalues --- 0.35432 0.35454 0.35488 0.35521 0.35625 Eigenvalues --- 0.35806 0.35956 0.36348 0.36768 0.37705 Eigenvalues --- 0.39059 0.41134 0.41495 0.41907 0.42317 Eigenvalues --- 0.43153 0.45038 0.45226 0.45684 0.46091 Eigenvalues --- 0.46387 0.46697 0.46917 0.47121 0.47648 Eigenvalues --- 0.48008 0.48729 0.48911 0.50910 0.51543 Eigenvalues --- 0.52195 0.53279 0.54391 0.55353 0.58365 Eigenvalues --- 0.62661 0.67419 1.23028 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-3.42572559D-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= 1.63761905D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001742 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 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 0.000098 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.840385D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890921 8.120058 6.735566 2 9 0 -1.792280 10.948070 2.995959 3 9 0 2.395536 9.331940 -0.055781 4 8 0 1.184365 8.321252 4.471355 5 7 0 1.088255 11.290220 4.951495 6 7 0 2.380363 11.058415 5.302318 7 7 0 2.202649 12.983984 4.100520 8 7 0 -0.465263 7.306574 6.529039 9 7 0 3.545359 3.962385 12.095253 10 6 0 2.996075 12.105594 4.768806 11 6 0 1.008400 12.429737 4.233449 12 6 0 0.044449 10.326068 5.219841 13 6 0 0.057029 9.133082 4.227819 14 6 0 -1.258191 8.307034 4.409633 15 6 0 -1.273048 7.083614 3.494302 16 6 0 -1.414257 7.885438 5.841030 17 6 0 -2.157941 7.390903 8.100526 18 6 0 -0.863407 7.021898 7.818245 19 6 0 2.793416 4.484321 11.367636 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238778 6.213867 10.098965 22 6 0 0.646696 5.595317 10.963374 23 6 0 1.877527 5.119689 10.482012 24 6 0 2.200557 5.275779 9.125385 25 6 0 1.305184 5.895233 8.269615 26 6 0 0.174645 9.632799 2.797734 27 6 0 1.247086 9.243674 1.993660 28 6 0 1.349125 9.725636 0.697483 29 6 0 0.418744 10.595248 0.149052 30 6 0 -0.651653 10.995788 0.941803 31 6 0 -0.751193 10.512505 2.236063 32 1 0 4.063571 12.240977 4.877274 33 1 0 0.069773 12.810150 3.853192 34 1 0 1.018974 7.872681 5.320254 35 1 0 -2.098625 8.958666 4.150986 36 1 0 -2.715093 7.262443 9.017294 37 1 0 -1.179702 6.586961 10.490858 38 1 0 0.397446 5.479965 12.012701 39 1 0 3.150557 4.908543 8.751942 40 1 0 1.553065 6.010457 7.220102 41 1 0 1.996153 8.568480 2.387281 42 1 0 0.533567 10.950594 -0.868305 43 1 0 -1.405620 11.680479 0.570741 44 1 0 -0.909611 10.855321 5.177150 45 1 0 0.183271 9.948502 6.235617 46 1 0 -0.412618 6.443312 3.702538 47 1 0 -2.183879 6.499848 3.644637 48 1 0 -1.230616 7.386443 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815529 0.000000 3 F 8.691242 5.427965 0.000000 4 O 4.666378 4.235254 4.794099 0.000000 5 N 5.391351 3.498380 5.533232 3.009076 0.000000 6 N 6.202787 4.768901 5.629403 3.100479 1.358807 7 N 7.519687 4.617841 5.536197 4.787012 2.198833 8 N 2.566754 5.244437 7.459634 2.825758 4.557576 9 N 9.350839 12.652562 13.334236 9.093835 10.524629 10 C 7.376270 5.235570 5.597361 4.206188 2.082784 11 C 6.327608 3.401548 5.469734 4.119127 1.349246 12 C 3.972442 2.950611 5.860725 2.424650 1.446074 13 C 4.000677 2.869077 4.884404 1.410413 2.498074 14 C 2.847935 3.042826 5.860040 2.443377 3.833904 15 C 3.767960 3.930898 5.578223 2.919805 5.039315 16 C 1.742348 4.197266 7.167934 2.969643 4.318145 17 C 1.712320 6.232474 9.540813 5.020701 5.971503 18 C 2.547344 6.287453 8.829342 4.133202 5.499619 19 C 8.184518 11.527949 12.415803 8.054177 9.507613 20 C 3.979976 7.575135 9.565450 4.821159 6.289248 21 C 4.688270 8.676332 10.944444 6.175468 7.350294 22 C 6.063284 9.903548 11.766162 7.061594 8.292743 23 C 6.765809 10.172438 11.360303 6.845326 8.323763 24 C 6.302722 9.256754 10.039137 5.653985 7.404869 25 C 4.991036 7.933276 9.072598 4.508541 6.337417 26 C 5.214653 2.374453 3.628418 2.353869 2.867126 27 C 6.393066 3.625923 2.350944 2.644574 3.600329 28 C 7.550782 4.079922 1.348103 4.030080 4.540109 29 C 7.775770 3.621877 2.354912 4.943635 4.898437 30 C 6.844839 2.350077 3.612330 4.793938 4.380821 31 C 5.527003 1.360522 4.067947 3.680286 3.370754 32 H 8.294587 6.285057 5.964886 4.880454 3.124413 33 H 6.250660 2.769374 5.726010 4.666331 2.133955 34 H 4.165522 4.771112 5.738128 0.974269 3.438074 35 H 2.830380 2.320703 6.167148 3.359607 4.029040 36 H 2.443911 7.119824 10.617064 6.082139 6.871620 37 H 4.402371 8.692987 11.469474 6.695595 7.612412 38 H 6.755117 10.770177 12.824911 8.097164 9.170437 39 H 7.132956 9.697364 9.884963 5.816866 7.708586 40 H 4.943096 7.308538 8.042417 3.609892 5.765286 41 H 6.556840 4.514992 2.590546 2.250219 3.848030 42 H 8.806697 4.510223 2.597531 5.987399 5.856030 43 H 7.272399 2.562736 4.511868 5.762571 5.055958 44 H 3.719666 2.354845 6.374030 3.362200 2.057067 45 H 3.611621 3.923942 6.697459 2.600529 2.065956 46 H 4.260601 4.763986 5.509525 2.582266 5.225422 47 H 3.560735 4.512296 6.533367 3.917403 5.946630 48 H 4.658814 3.647507 4.815328 3.288235 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866080 6.726696 0.000000 9 N 9.892160 12.128804 7.632262 0.000000 10 C 1.326771 1.359301 6.173319 10.967698 0.000000 11 C 2.214789 1.323288 5.804155 11.829632 2.083874 12 C 2.449415 3.602114 3.330337 10.001207 3.475953 13 C 3.203020 4.410140 2.984046 10.039974 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693451 6.874761 3.148311 10.340962 6.713424 16 C 4.975654 6.488956 1.307299 8.894012 6.197614 17 C 6.471229 8.142318 2.311242 7.761457 7.739028 18 C 5.757204 7.666070 1.378988 6.862262 7.073800 19 C 8.954183 11.198403 6.480441 1.169301 10.083126 20 C 6.252330 8.352135 2.458021 5.398700 7.561387 21 C 7.303243 9.368905 3.740277 4.834670 8.578305 22 C 8.055966 10.203536 4.881411 3.514237 9.288485 23 C 7.896236 10.132931 5.088922 2.592983 9.093666 24 C 6.934482 9.201396 4.239309 3.514771 8.139964 25 C 6.051388 8.272676 2.855865 4.836300 7.326893 26 C 3.629121 4.128013 4.443360 11.399964 4.237960 27 C 3.940155 4.397940 5.220552 11.628253 4.353273 28 C 4.903495 4.788110 6.568935 12.959463 4.995230 29 C 5.533410 4.949997 7.231948 14.017215 5.501446 30 C 5.311416 4.698666 6.697928 13.837743 5.402180 31 C 4.416626 4.278971 5.365575 12.592382 4.795284 32 H 2.100548 2.149055 6.898332 10.995584 1.081499 33 H 3.241508 2.154194 6.142945 12.581504 3.146108 34 H 3.464477 5.386488 1.996145 8.220320 4.704315 35 H 5.078962 5.891239 3.324518 10.951199 6.020036 36 H 7.360307 9.005269 3.354861 7.717349 8.609483 37 H 7.719385 9.653943 4.089532 5.638146 8.979661 38 H 8.948760 11.053129 5.843913 3.495600 10.155090 39 H 7.093238 9.367337 4.875039 3.496972 8.227198 40 H 5.462983 7.667061 2.496224 5.650747 6.726204 41 H 3.852900 4.740728 4.980476 10.856376 4.379804 42 H 6.441962 5.622253 8.306458 15.031960 6.258993 43 H 6.091671 5.213259 7.450949 14.727375 6.097491 44 H 3.298613 3.921288 3.823435 10.734034 4.121203 45 H 2.632521 4.225006 2.736142 9.026216 3.836203 46 H 5.626652 7.055381 2.955859 9.605116 6.694592 47 H 6.660387 7.841778 3.453148 10.520257 7.714926 48 H 5.889596 6.772062 4.155993 11.298818 6.748023 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431191 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859383 3.902152 2.550975 1.528008 0.000000 16 C 5.394834 2.910390 2.514706 1.500332 2.483947 17 C 7.097171 4.665196 4.789481 3.907881 4.700506 18 C 6.752713 4.300400 4.265613 3.664159 4.343743 19 C 10.826474 8.915055 8.948506 8.913050 9.234817 20 C 7.606429 5.292342 5.288228 4.924284 5.460377 21 C 8.636942 6.387195 6.563510 6.147280 6.741495 22 C 9.598542 7.465312 7.630936 7.343945 7.854138 23 C 9.655917 7.626074 7.650913 7.540934 7.912726 24 C 8.748222 6.738509 6.592394 6.587091 6.858812 25 C 7.686251 5.524750 5.327069 5.223709 5.555461 26 C 3.252581 2.522732 1.519439 2.531579 3.013199 27 C 3.901875 3.609177 2.533760 3.604252 3.642645 28 C 4.464450 4.744936 3.805773 4.752955 4.655992 29 C 4.516120 5.091704 4.348000 5.118650 5.136577 30 C 3.955619 4.385737 3.843150 4.429800 4.712375 31 C 3.280472 3.093661 2.554041 3.137762 3.689551 32 H 3.127972 4.465151 5.112062 6.634436 7.549205 33 H 1.081818 2.835319 3.696125 4.727702 5.892808 34 H 4.684871 2.641758 1.925451 2.490657 3.034814 35 H 4.659264 2.757718 2.164063 1.094464 2.151425 36 H 7.965582 5.605490 5.841491 4.944116 5.710947 37 H 8.836344 6.577468 6.872982 6.320293 7.014783 38 H 10.449371 8.351783 8.606134 8.278895 8.827535 39 H 9.031832 7.174485 6.919851 7.059919 7.207081 40 H 7.100979 4.990137 4.576316 4.590878 4.797934 41 H 4.392413 3.862856 2.732501 3.840444 3.757393 42 H 5.333031 6.139608 5.431475 6.168909 6.103256 43 H 4.450203 5.054825 4.690714 5.112627 5.449399 44 H 2.654830 1.091862 2.191284 2.684093 4.146063 45 H 3.293333 1.092533 2.170736 2.847182 4.224128 46 H 6.175633 4.193675 2.780531 2.165280 1.092561 47 H 6.760246 4.699646 3.506522 2.169802 1.092244 48 H 5.800594 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852211 6.211816 5.753250 10.334796 6.777227 27 C 4.871325 7.233310 6.581509 10.626100 7.424088 28 C 6.121983 8.517953 7.931629 11.975371 8.805235 29 C 6.565178 8.951707 8.557409 12.993810 9.577491 30 C 5.853056 8.155452 7.944941 12.765801 9.093025 31 C 4.509647 6.790822 6.584655 11.501690 7.752111 32 H 7.064428 8.521724 7.756494 10.193321 8.079550 33 H 5.514221 7.236767 7.077876 11.541426 8.081066 34 H 2.488369 4.249094 3.241472 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896322 4.631411 2.673830 3.409633 40 H 3.771259 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329642 9.897614 6.990267 42 H 7.629179 10.017761 9.635473 14.022762 10.651787 43 H 6.494487 8.698512 8.632652 13.637798 9.852158 44 H 3.084738 4.701771 4.655389 9.624145 5.808389 45 H 2.638945 3.937063 3.487872 7.937742 4.365930 46 H 2.766976 4.825596 4.180552 8.536394 5.059799 47 H 2.708564 4.544183 4.408536 9.406408 5.572398 48 H 3.437493 5.731139 5.398192 10.209320 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121500 9.072823 7.945257 6.722276 27 C 8.779721 9.701894 9.458163 8.216739 7.113581 28 C 10.160798 11.087896 10.827325 9.568474 8.485935 29 C 10.891721 11.916409 11.784730 10.585186 9.424407 30 C 10.338803 11.457865 11.486552 10.383863 9.140114 31 C 8.975861 10.114286 10.197466 9.143243 7.870936 32 H 9.061033 9.637450 9.322265 8.368468 7.706175 33 H 9.089325 10.146002 10.312732 9.439439 8.297416 34 H 5.212454 6.096702 5.912684 4.755950 3.562435 35 H 6.809656 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275315 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367150 9.176606 8.799598 7.502381 6.498118 42 H 11.971387 12.987702 12.831032 11.612761 10.471563 43 H 11.046829 12.216711 12.331112 11.278592 10.004508 44 H 6.798337 7.973088 8.295010 7.509527 6.250690 45 H 5.389905 6.443343 6.649798 5.852738 4.671704 46 H 6.402901 7.386540 7.277226 6.131810 4.910135 47 H 6.747115 7.899003 8.071528 7.124621 5.824907 48 H 7.806617 8.904869 8.910318 7.801066 6.525427 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123555 5.023110 5.582634 6.192678 6.266719 33 H 3.349709 4.190904 4.594504 4.329922 3.505503 34 H 3.189673 3.605258 4.991238 5.874859 5.631662 35 H 2.730111 3.991124 4.939829 5.003101 4.067241 36 H 7.256177 8.303950 9.581463 9.978689 9.132864 37 H 8.384244 9.227665 10.590393 11.205995 10.530956 38 H 10.109960 10.736321 12.122936 12.919471 12.413287 39 H 8.162552 8.251724 9.556352 10.668230 10.607056 40 H 5.880369 6.153293 7.509241 8.503336 8.314526 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886484 4.169336 5.142518 5.207104 4.245519 45 H 3.452359 4.429750 5.663904 6.125357 5.460620 46 H 3.366954 3.676535 4.786203 5.527838 5.329525 47 H 4.011891 4.693169 5.619034 5.980390 5.465025 48 H 2.673081 3.129208 3.896201 4.276420 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757219 0.000000 33 H 2.927160 4.162106 0.000000 34 H 4.428814 5.343015 5.237543 0.000000 35 H 2.810146 7.019525 4.429962 3.502281 0.000000 36 H 7.772059 9.374212 8.074681 5.289966 5.190199 37 H 9.150691 9.537931 9.184110 5.763887 6.831060 38 H 11.055699 10.491238 10.973449 7.134440 8.952000 39 H 9.438471 8.343335 9.794100 5.010614 8.070082 40 H 7.100612 7.114130 7.731239 2.713403 5.607696 41 H 3.368977 4.895050 4.883810 3.168809 4.475501 42 H 3.388161 6.865689 5.095644 6.928740 6.007454 43 H 2.136758 6.983726 3.771926 6.552546 4.550459 44 H 2.965234 5.171316 2.556054 3.554723 2.462533 45 H 4.145812 4.707150 3.725300 2.417709 3.245384 46 H 4.338608 7.418166 6.386864 2.590281 3.061165 47 H 4.487548 8.573832 6.703906 3.866605 2.511860 48 H 3.169499 7.583622 5.752467 3.683028 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926390 10.234428 7.432140 5.485979 42 H 11.039987 12.288497 13.995236 11.657795 9.532400 43 H 9.621748 11.153640 13.138336 11.556381 9.225886 44 H 5.560148 6.821095 8.793612 8.039172 5.806129 45 H 4.832510 5.591487 7.306736 6.366936 4.284127 46 H 5.849701 6.833033 8.404942 6.367748 4.052719 47 H 5.452448 6.920022 8.816343 7.554670 5.195018 48 H 6.739088 8.085732 9.890799 8.069285 5.696025 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632113 6.216057 4.705944 0.000000 45 H 4.472213 7.182799 6.133118 1.771176 0.000000 46 H 3.471084 6.488719 6.182405 4.678387 4.365539 47 H 4.830409 6.896398 6.073999 4.789833 4.920345 48 H 3.436942 5.176186 4.688483 4.427336 4.788810 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171296708 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000010 0.000003 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2649. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2246 272. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000773 0.000000538 0.000001923 2 9 -0.000000912 0.000000713 0.000001381 3 9 -0.000002972 0.000000006 -0.000001247 4 8 -0.000000582 0.000000046 -0.000000750 5 7 0.000000427 0.000000003 -0.000000228 6 7 0.000000318 -0.000000377 -0.000000954 7 7 0.000000246 -0.000000081 -0.000000592 8 7 0.000000404 0.000000056 0.000000419 9 7 0.000003066 -0.000001263 -0.000002336 10 6 0.000000168 -0.000000529 -0.000001402 11 6 -0.000000085 -0.000000346 -0.000000324 12 6 0.000000224 -0.000000084 0.000000323 13 6 -0.000000555 0.000000339 0.000000277 14 6 -0.000000803 0.000000183 0.000000935 15 6 -0.000001428 0.000000574 0.000000846 16 6 0.000000057 0.000000278 0.000000938 17 6 0.000001328 0.000000162 0.000001396 18 6 0.000001069 0.000000115 0.000000632 19 6 0.000002680 -0.000000767 -0.000001715 20 6 0.000001532 -0.000000205 -0.000000007 21 6 0.000002277 -0.000000244 0.000000157 22 6 0.000002749 -0.000000573 -0.000000372 23 6 0.000002289 -0.000000773 -0.000001241 24 6 0.000001615 -0.000000714 -0.000001378 25 6 0.000001156 -0.000000407 -0.000000819 26 6 -0.000001369 0.000000219 0.000000349 27 6 -0.000001850 0.000000189 -0.000000439 28 6 -0.000002802 0.000000298 -0.000000400 29 6 -0.000002692 0.000000391 0.000000100 30 6 -0.000002206 0.000000567 0.000000815 31 6 -0.000001587 0.000000477 0.000000818 32 1 0.000000333 -0.000000677 -0.000001863 33 1 -0.000000176 0.000000275 0.000000561 34 1 -0.000000368 -0.000000070 -0.000000460 35 1 -0.000000633 0.000000489 0.000001534 36 1 0.000001861 0.000000278 0.000001687 37 1 0.000002614 -0.000000141 0.000000732 38 1 0.000003282 -0.000000551 -0.000000311 39 1 0.000001245 -0.000000817 -0.000001986 40 1 0.000000570 -0.000000400 -0.000000920 41 1 -0.000001800 -0.000000108 -0.000000983 42 1 -0.000003304 0.000000492 0.000000093 43 1 -0.000002278 0.000000737 0.000001289 44 1 0.000000354 0.000000271 0.000000897 45 1 0.000000699 -0.000000007 0.000000199 46 1 -0.000001441 0.000000266 0.000000271 47 1 -0.000001467 0.000000638 0.000001314 48 1 -0.000002025 0.000000536 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000065 Search for a local minimum. Step number 65 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 65 DE= -3.96D-11 DEPred=-7.84D-12 R= 5.05D+00 Trust test= 5.05D+00 RLast= 7.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00263 0.00309 0.00381 0.00568 Eigenvalues --- 0.00807 0.00848 0.00961 0.01247 0.01615 Eigenvalues --- 0.01695 0.01825 0.01928 0.02022 0.02046 Eigenvalues --- 0.02101 0.02120 0.02127 0.02133 0.02172 Eigenvalues --- 0.02176 0.02186 0.02207 0.02216 0.02226 Eigenvalues --- 0.02235 0.02244 0.02264 0.02281 0.02398 Eigenvalues --- 0.02430 0.02515 0.03682 0.04399 0.04587 Eigenvalues --- 0.04975 0.05096 0.05384 0.05442 0.05587 Eigenvalues --- 0.05636 0.05878 0.06406 0.06967 0.07050 Eigenvalues --- 0.08257 0.08405 0.08700 0.09653 0.12423 Eigenvalues --- 0.14874 0.15450 0.15762 0.15770 0.15936 Eigenvalues --- 0.15993 0.15999 0.16000 0.16009 0.16030 Eigenvalues --- 0.16042 0.16072 0.16126 0.16716 0.18264 Eigenvalues --- 0.18495 0.19409 0.20438 0.22039 0.22259 Eigenvalues --- 0.22868 0.22997 0.23456 0.23742 0.23808 Eigenvalues --- 0.24300 0.24524 0.24968 0.24977 0.25202 Eigenvalues --- 0.25367 0.25411 0.25624 0.26260 0.26871 Eigenvalues --- 0.29192 0.29818 0.30256 0.31066 0.32799 Eigenvalues --- 0.33336 0.33818 0.34449 0.34512 0.34552 Eigenvalues --- 0.34651 0.34834 0.35032 0.35266 0.35394 Eigenvalues --- 0.35433 0.35455 0.35488 0.35522 0.35621 Eigenvalues --- 0.35801 0.35957 0.36351 0.36788 0.37743 Eigenvalues --- 0.38982 0.41072 0.41495 0.41886 0.42320 Eigenvalues --- 0.43153 0.45084 0.45235 0.45707 0.46084 Eigenvalues --- 0.46385 0.46698 0.46916 0.47107 0.47660 Eigenvalues --- 0.48012 0.48752 0.48977 0.51135 0.51461 Eigenvalues --- 0.52390 0.53267 0.54431 0.55433 0.58364 Eigenvalues --- 0.62696 0.67464 1.23037 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-4.80730328D-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= 1.80169025D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 -0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000071 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-7.136243D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890928 8.120042 6.735565 2 9 0 -1.792287 10.948073 2.995954 3 9 0 2.395535 9.331944 -0.055780 4 8 0 1.184358 8.321255 4.471352 5 7 0 1.088260 11.290214 4.951494 6 7 0 2.380362 11.058405 5.302341 7 7 0 2.202677 12.983964 4.100522 8 7 0 -0.465263 7.306579 6.529041 9 7 0 3.545370 3.962399 12.095253 10 6 0 2.996088 12.105575 4.768827 11 6 0 1.008423 12.429724 4.233436 12 6 0 0.044444 10.326072 5.219837 13 6 0 0.057021 9.133085 4.227818 14 6 0 -1.258197 8.307036 4.409634 15 6 0 -1.273058 7.083618 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157946 7.390887 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793424 4.484335 11.367637 20 6 0 0.071501 6.373065 8.738634 21 6 0 -0.238780 6.213859 10.098964 22 6 0 0.646697 5.595313 10.963372 23 6 0 1.877533 5.119698 10.482014 24 6 0 2.200567 5.275797 9.125388 25 6 0 1.305192 5.895248 8.269617 26 6 0 0.174638 9.632801 2.797732 27 6 0 1.247081 9.243677 1.993659 28 6 0 1.349121 9.725639 0.697483 29 6 0 0.418741 10.595250 0.149051 30 6 0 -0.651658 10.995790 0.941800 31 6 0 -0.751200 10.512507 2.236059 32 1 0 4.063582 12.240954 4.877311 33 1 0 0.069803 12.810140 3.853163 34 1 0 1.018967 7.872687 5.320253 35 1 0 -2.098633 8.958667 4.150991 36 1 0 -2.715100 7.262419 9.017290 37 1 0 -1.179710 6.586942 10.490854 38 1 0 0.397443 5.479954 12.012699 39 1 0 3.150572 4.908571 8.751947 40 1 0 1.553076 6.010478 7.220106 41 1 0 1.996147 8.568484 2.387281 42 1 0 0.533566 10.950597 -0.868306 43 1 0 -1.405623 11.680482 0.570736 44 1 0 -0.909611 10.855333 5.177137 45 1 0 0.183257 9.948508 6.235615 46 1 0 -0.412627 6.443314 3.702534 47 1 0 -2.183888 6.499851 3.644638 48 1 0 -1.230629 7.386448 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815544 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794096 0.000000 5 N 5.391367 3.498393 5.533225 3.009068 0.000000 6 N 6.202790 4.768920 5.629418 3.100477 1.358807 7 N 7.519707 4.617863 5.536179 4.786997 2.198833 8 N 2.566754 5.244443 7.459633 2.825757 4.557569 9 N 9.350839 12.652568 13.334231 9.093837 10.524616 10 C 7.376279 5.235592 5.597368 4.206179 2.082784 11 C 6.327633 3.401562 5.469707 4.119111 1.349246 12 C 3.972456 2.950614 5.860720 2.424649 1.446074 13 C 4.000682 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042831 5.860044 2.443376 3.833905 15 C 3.767953 3.930899 5.578226 2.919806 5.039314 16 C 1.742348 4.197274 7.167935 2.969643 4.318147 17 C 1.712320 6.232488 9.540816 5.020704 5.971515 18 C 2.547344 6.287462 8.829342 4.133204 5.499619 19 C 8.184517 11.527955 12.415799 8.054179 9.507600 20 C 3.979975 7.575143 9.565449 4.821161 6.289243 21 C 4.688270 8.676342 10.944445 6.175472 7.350296 22 C 6.063283 9.903557 11.766161 7.061598 8.292741 23 C 6.765808 10.172444 11.360300 6.845328 8.323753 24 C 6.302722 9.256758 10.039132 5.653985 7.404851 25 C 4.991036 7.933281 9.072594 4.508540 6.337401 26 C 5.214659 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644571 3.600323 28 C 7.550787 4.079922 1.348103 4.030078 4.540105 29 C 7.775779 3.621877 2.354912 4.943634 4.898438 30 C 6.844850 2.350077 3.612330 4.793937 4.380827 31 C 5.527013 1.360522 4.067947 3.680286 3.370761 32 H 8.294591 6.285082 5.964906 4.880448 3.124412 33 H 6.250695 2.769382 5.725967 4.666313 2.133955 34 H 4.165521 4.771112 5.738126 0.974269 3.438063 35 H 2.830379 2.320710 6.167154 3.359607 4.029045 36 H 2.443911 7.119839 10.617066 6.082142 6.871635 37 H 4.402370 8.693000 11.469476 6.695600 7.612422 38 H 6.755116 10.770187 12.824912 8.097168 9.170439 39 H 7.132956 9.697365 9.884956 5.816863 7.708562 40 H 4.943097 7.308540 8.042411 3.609888 5.765263 41 H 6.556842 4.514993 2.590546 2.250217 3.848020 42 H 8.806705 4.510222 2.597531 5.987397 5.856032 43 H 7.272411 2.562735 4.511868 5.762570 5.055967 44 H 3.719695 2.354842 6.374019 3.362200 2.057067 45 H 3.611627 3.923940 6.697460 2.600534 2.065955 46 H 4.260595 4.763987 5.509525 2.582267 5.225419 47 H 3.560724 4.512297 6.533372 3.917404 5.946630 48 H 4.658808 3.647504 4.815335 3.288237 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866064 6.726686 0.000000 9 N 9.892128 12.128775 7.632262 0.000000 10 C 1.326771 1.359301 6.173303 10.967659 0.000000 11 C 2.214789 1.323288 5.804151 11.829618 2.083874 12 C 2.449415 3.602114 3.330338 10.001208 3.475952 13 C 3.203025 4.410137 2.984047 10.039975 4.215033 14 C 4.648233 5.826393 2.474176 10.050814 5.714619 15 C 5.693454 6.874759 3.148316 10.340968 6.713426 16 C 4.975648 6.488959 1.307299 8.894012 6.197610 17 C 6.471225 8.142331 2.311242 7.761457 7.739028 18 C 5.757189 7.666068 1.378989 6.862262 7.073787 19 C 8.954152 11.198376 6.480441 1.169301 10.083088 20 C 6.252308 8.352124 2.458021 5.398700 7.561366 21 C 7.303227 9.368902 3.740278 4.834670 8.578289 22 C 8.055945 10.203527 4.881412 3.514238 9.288463 23 C 7.896207 10.132908 5.088922 2.592983 9.093632 24 C 6.934448 9.201365 4.239309 3.514770 8.139923 25 C 6.051356 8.272649 2.855866 4.836299 7.326857 26 C 3.629136 4.128013 4.443361 11.399965 4.237973 27 C 3.940169 4.397928 5.220552 11.628251 4.353280 28 C 4.903513 4.788101 6.568936 12.959460 4.995242 29 C 5.533432 4.950000 7.231950 14.017213 5.501466 30 C 5.311439 4.698679 6.697932 13.837743 5.402204 31 C 4.416647 4.278984 5.365578 12.592384 4.795305 32 H 2.100548 2.149055 6.898312 10.995530 1.081499 33 H 3.241508 2.154194 6.142948 12.581500 3.146108 34 H 3.464465 5.386470 1.996143 8.220322 4.704299 35 H 5.078967 5.891250 3.324517 10.951199 6.020045 36 H 7.360305 9.005288 3.354861 7.717349 8.609487 37 H 7.719376 9.653951 4.089532 5.638147 8.979654 38 H 8.948742 11.053125 5.843913 3.495602 10.155072 39 H 7.093198 9.367296 4.875040 3.496970 8.227149 40 H 5.462947 7.667026 2.496225 5.650745 6.726162 41 H 3.852908 4.740708 4.980474 10.856372 4.379801 42 H 6.441985 5.622256 8.306460 15.031958 6.259015 43 H 6.091695 5.213279 7.450953 14.727376 6.097519 44 H 3.298611 3.921289 3.823446 10.734044 4.121202 45 H 2.632517 4.225006 2.736141 9.026221 3.836199 46 H 5.626653 7.055374 2.955866 9.605124 6.694589 47 H 6.660388 7.841779 3.453153 10.520264 7.714927 48 H 5.889605 6.772062 4.155997 11.298825 6.748030 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431184 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859379 3.902152 2.550975 1.528008 0.000000 16 C 5.394840 2.910395 2.514707 1.500333 2.483947 17 C 7.097192 4.665210 4.789487 3.907882 4.700503 18 C 6.752719 4.300407 4.265616 3.664160 4.343744 19 C 10.826461 8.915056 8.948508 8.913051 9.234824 20 C 7.606428 5.292346 5.288231 4.924285 5.460381 21 C 8.636950 6.387205 6.563515 6.147281 6.741497 22 C 9.598545 7.465319 7.630940 7.343946 7.854142 23 C 9.655908 7.626077 7.650915 7.540936 7.912732 24 C 8.748204 6.738506 6.592393 6.587093 6.858821 25 C 7.686235 5.524748 5.327069 5.223711 5.555469 26 C 3.252571 2.522730 1.519439 2.531580 3.013199 27 C 3.901852 3.609173 2.533759 3.604254 3.642648 28 C 4.464428 4.744933 3.805773 4.752958 4.655995 29 C 4.516107 5.091702 4.348001 5.118654 5.136579 30 C 3.955616 4.385736 3.843151 4.429804 4.712376 31 C 3.280473 3.093661 2.554042 3.137766 3.689551 32 H 3.127972 4.465151 5.112066 6.634438 7.549209 33 H 1.081818 2.835319 3.696115 4.727705 5.892802 34 H 4.684855 2.641756 1.925449 2.490655 3.034816 35 H 4.659273 2.757718 2.164063 1.094464 2.151424 36 H 7.965608 5.605506 5.841497 4.944116 5.710942 37 H 8.836363 6.577482 6.872989 6.320294 7.014782 38 H 10.449379 8.351793 8.606139 8.278897 8.827537 39 H 9.031804 7.174479 6.919849 7.059921 7.207092 40 H 7.100955 4.990129 4.576313 4.590881 4.797946 41 H 4.392387 3.862852 2.732500 3.840446 3.757395 42 H 5.333018 6.139606 5.431476 6.168913 6.103258 43 H 4.450208 5.054825 4.690715 5.112632 5.449400 44 H 2.654832 1.091861 2.191284 2.684099 4.146066 45 H 3.293334 1.092533 2.170737 2.847178 4.224127 46 H 6.175624 4.193677 2.780532 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211821 5.753253 10.334797 6.777230 27 C 4.871326 7.233314 6.581510 10.626099 7.424088 28 C 6.121986 8.517957 7.931631 11.975369 8.805236 29 C 6.565183 8.951714 8.557413 12.993810 9.577493 30 C 5.853061 8.155461 7.944946 12.765803 9.093029 31 C 4.509653 6.790831 6.584661 11.501693 7.752116 32 H 7.064421 8.521717 7.756474 10.193270 8.079520 33 H 5.514233 7.236798 7.077891 11.541424 8.081075 34 H 2.488366 4.249095 3.241473 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704987 2.726183 4.579901 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687030 4.590163 2.152315 41 H 4.901614 7.161310 6.329641 9.897612 6.990265 42 H 7.629184 10.017768 9.635476 14.022761 10.651789 43 H 6.494493 8.698523 8.632659 13.637800 9.852164 44 H 3.084754 4.701799 4.655408 9.624155 5.808405 45 H 2.638943 3.937072 3.487877 7.937746 4.365935 46 H 2.766976 4.825593 4.180554 8.536403 5.059805 47 H 2.708564 4.544176 4.408536 9.406416 5.572402 48 H 3.437493 5.731136 5.398194 10.209327 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072674 9.121504 9.072824 7.945257 6.722275 27 C 8.779723 9.701896 9.458162 8.216737 7.113579 28 C 10.160800 11.087898 10.827324 9.568471 8.485932 29 C 10.891726 11.916413 11.784730 10.585184 9.424406 30 C 10.338809 11.457871 11.486555 10.383864 9.140115 31 C 8.975868 10.114292 10.197470 9.143244 7.870937 32 H 9.061007 9.637416 9.322220 8.368416 7.706130 33 H 9.089344 10.146015 10.312732 9.439430 8.297408 34 H 5.212458 6.096706 5.912686 4.755951 3.562435 35 H 6.809655 8.078213 8.404132 7.535999 6.159029 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367150 9.176606 8.799596 7.502377 6.498114 42 H 11.971392 12.987706 12.831033 11.612760 10.471562 43 H 11.046837 12.216717 12.331116 11.278593 10.004510 44 H 6.798357 7.973106 8.295022 7.509534 6.250698 45 H 5.389915 6.443351 6.649803 5.852739 4.671704 46 H 6.402905 7.386545 7.277234 6.131821 4.910146 47 H 6.747115 7.899005 8.071535 7.124632 5.824917 48 H 7.806619 8.904873 8.910325 7.801075 6.525435 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395183 2.379456 2.719877 2.393996 1.385128 32 H 5.123573 5.023126 5.582658 6.192710 6.266751 33 H 3.349687 4.190870 4.594465 4.329889 3.505482 34 H 3.189672 3.605256 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003109 4.067249 36 H 7.256183 8.303953 9.581468 9.978697 9.132874 37 H 8.384250 9.227669 10.590398 11.206002 10.530965 38 H 10.109965 10.736324 12.122939 12.919476 12.413294 39 H 8.162549 8.251719 9.556346 10.668226 10.607053 40 H 5.880366 6.153288 7.509236 8.503333 8.314524 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886477 4.169326 5.142507 5.207093 4.245509 45 H 3.452359 4.429751 5.663904 6.125356 5.460619 46 H 3.366953 3.676536 4.786203 5.527838 5.329524 47 H 4.011891 4.693172 5.619038 5.980394 5.465028 48 H 2.673081 3.129213 3.896206 4.276423 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757245 0.000000 33 H 2.927146 4.162106 0.000000 34 H 4.428813 5.342999 5.237529 0.000000 35 H 2.810152 7.019533 4.429973 3.502278 0.000000 36 H 7.772069 9.374207 8.074720 5.289968 5.190198 37 H 9.150701 9.537915 9.184140 5.763891 6.831059 38 H 11.055707 10.491208 10.973468 7.134444 8.951999 39 H 9.438470 8.343274 9.794080 5.010614 8.070082 40 H 7.100611 7.114081 7.731223 2.713399 5.607697 41 H 3.368978 4.895056 4.883774 3.168807 4.475504 42 H 3.388161 6.865724 5.095610 6.928738 6.007462 43 H 2.136758 6.983762 3.771914 6.552545 4.550468 44 H 2.965226 5.171314 2.556058 3.554725 2.462537 45 H 4.145811 4.707146 3.725304 2.417712 3.245376 46 H 4.338607 7.418165 6.386853 2.590286 3.061165 47 H 4.487549 8.573834 6.703906 3.866606 2.511860 48 H 3.169498 7.583633 5.752455 3.683031 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926392 10.234429 7.432135 5.485973 42 H 11.039995 12.288504 13.995241 11.657791 9.532397 43 H 9.621760 11.153651 13.138345 11.556379 9.225885 44 H 5.560179 6.821122 8.793633 8.039174 5.806131 45 H 4.832521 5.591499 7.306747 6.366934 4.284122 46 H 5.849696 6.833033 8.404946 6.367762 4.052733 47 H 5.452439 6.920017 8.816343 7.554683 5.195032 48 H 6.739083 8.085732 9.890802 8.069296 5.696036 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632106 6.216046 4.705935 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471084 6.488718 6.182404 4.678392 4.365542 47 H 4.830412 6.896402 6.074002 4.789839 4.920343 48 H 3.436948 5.176189 4.688482 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8167373994 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000004 -0.000003 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2769 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 2590 2471. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000656 0.000000507 0.000001798 2 9 -0.000001014 0.000000578 0.000001487 3 9 -0.000003115 0.000000061 -0.000001145 4 8 -0.000000622 -0.000000134 -0.000000413 5 7 0.000000263 -0.000000022 -0.000000176 6 7 0.000000430 -0.000000425 -0.000001000 7 7 -0.000000120 -0.000000320 -0.000000825 8 7 0.000000480 0.000000048 0.000000408 9 7 0.000003066 -0.000001142 -0.000002245 10 6 0.000000311 -0.000000423 -0.000001218 11 6 0.000000063 0.000000125 -0.000000063 12 6 0.000000080 -0.000000039 0.000000266 13 6 -0.000000537 0.000000200 0.000000194 14 6 -0.000000746 0.000000404 0.000000915 15 6 -0.000001412 0.000000504 0.000000834 16 6 -0.000000014 0.000000393 0.000001022 17 6 0.000001365 0.000000302 0.000001383 18 6 0.000001145 -0.000000020 0.000000533 19 6 0.000002744 -0.000001053 -0.000001845 20 6 0.000001535 -0.000000243 -0.000000022 21 6 0.000002292 -0.000000260 0.000000124 22 6 0.000002681 -0.000000505 -0.000000424 23 6 0.000002322 -0.000000686 -0.000001177 24 6 0.000001550 -0.000000652 -0.000001398 25 6 0.000001154 -0.000000441 -0.000000788 26 6 -0.000001359 0.000000247 0.000000141 27 6 -0.000001929 0.000000094 -0.000000485 28 6 -0.000002576 0.000000168 -0.000000466 29 6 -0.000002755 0.000000448 0.000000118 30 6 -0.000002218 0.000000565 0.000000783 31 6 -0.000001552 0.000000467 0.000000787 32 1 0.000000406 -0.000000676 -0.000001915 33 1 -0.000000035 0.000000165 0.000000547 34 1 -0.000000099 -0.000000190 -0.000000437 35 1 -0.000000719 0.000000616 0.000001456 36 1 0.000001870 0.000000295 0.000001709 37 1 0.000002613 -0.000000112 0.000000730 38 1 0.000003300 -0.000000559 -0.000000282 39 1 0.000001255 -0.000000816 -0.000001964 40 1 0.000000552 -0.000000369 -0.000000937 41 1 -0.000001827 -0.000000057 -0.000000994 42 1 -0.000003282 0.000000494 0.000000078 43 1 -0.000002299 0.000000748 0.000001303 44 1 0.000000242 0.000000278 0.000000966 45 1 0.000000766 -0.000000029 0.000000210 46 1 -0.000001439 0.000000280 0.000000261 47 1 -0.000001461 0.000000634 0.000001327 48 1 -0.000002007 0.000000554 0.000000836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003300 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000037 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 66 DE= 2.55D-11 DEPred=-7.14D-12 R=-3.57D+00 Trust test=-3.57D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00262 0.00339 0.00379 0.00577 Eigenvalues --- 0.00813 0.00842 0.00960 0.01248 0.01610 Eigenvalues --- 0.01696 0.01825 0.01929 0.01990 0.02046 Eigenvalues --- 0.02070 0.02116 0.02124 0.02127 0.02147 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02225 Eigenvalues --- 0.02235 0.02243 0.02263 0.02282 0.02348 Eigenvalues --- 0.02431 0.02502 0.03650 0.04386 0.04581 Eigenvalues --- 0.04993 0.05094 0.05373 0.05419 0.05580 Eigenvalues --- 0.05624 0.05858 0.06461 0.06956 0.07087 Eigenvalues --- 0.08157 0.08385 0.08651 0.09613 0.12387 Eigenvalues --- 0.14863 0.15332 0.15670 0.15782 0.15937 Eigenvalues --- 0.15990 0.15998 0.16000 0.16009 0.16031 Eigenvalues --- 0.16046 0.16062 0.16127 0.16598 0.18193 Eigenvalues --- 0.18445 0.19413 0.20432 0.22039 0.22232 Eigenvalues --- 0.22852 0.22987 0.23453 0.23730 0.23796 Eigenvalues --- 0.24258 0.24500 0.24908 0.24974 0.25159 Eigenvalues --- 0.25220 0.25411 0.25624 0.26261 0.26454 Eigenvalues --- 0.28931 0.29826 0.29909 0.30937 0.32780 Eigenvalues --- 0.33340 0.33774 0.34449 0.34513 0.34545 Eigenvalues --- 0.34650 0.34813 0.35026 0.35265 0.35394 Eigenvalues --- 0.35431 0.35455 0.35488 0.35521 0.35624 Eigenvalues --- 0.35804 0.35956 0.36364 0.36811 0.37615 Eigenvalues --- 0.39070 0.41094 0.41491 0.41902 0.42318 Eigenvalues --- 0.43109 0.45003 0.45214 0.45703 0.46015 Eigenvalues --- 0.46403 0.46697 0.46918 0.47105 0.47650 Eigenvalues --- 0.48013 0.48721 0.48840 0.50903 0.51769 Eigenvalues --- 0.52168 0.53284 0.54421 0.55432 0.58375 Eigenvalues --- 0.62693 0.67432 1.23022 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-1.54455729D-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= 1.73129614D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 -0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88871 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00000 0.00000 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95884 D8 0.01022 -0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01255 D11 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D12 -3.03453 0.00000 0.00000 0.00000 0.00000 -3.03452 D13 0.12497 0.00000 0.00000 0.00000 0.00000 0.12497 D14 -1.34262 0.00000 0.00000 0.00001 0.00001 -1.34261 D15 2.80388 0.00000 0.00000 0.00001 0.00001 2.80389 D16 0.76578 0.00000 0.00000 0.00001 0.00001 0.76579 D17 1.66665 0.00000 0.00000 0.00001 0.00001 1.66666 D18 -0.47003 -0.00000 0.00000 0.00000 0.00000 -0.47003 D19 -2.50814 0.00000 0.00000 0.00000 0.00000 -2.50813 D20 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D21 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13341 D24 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D25 3.13129 -0.00000 0.00000 0.00000 0.00000 3.13129 D26 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D27 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D28 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D29 -3.13980 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13824 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D88 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D89 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D90 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D93 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D94 0.00237 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D95 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D96 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D99 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.12453 0.00000 0.00000 -0.00000 -0.00000 -3.12453 D102 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D103 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000051 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.776584D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890923 8.120052 6.735566 2 9 0 -1.792283 10.948070 2.995957 3 9 0 2.395538 9.331942 -0.055778 4 8 0 1.184363 8.321255 4.471356 5 7 0 1.088255 11.290220 4.951494 6 7 0 2.380362 11.058414 5.302326 7 7 0 2.202657 12.983977 4.100517 8 7 0 -0.465262 7.306576 6.529040 9 7 0 3.545362 3.962387 12.095253 10 6 0 2.996078 12.105589 4.768811 11 6 0 1.008406 12.429733 4.233442 12 6 0 0.044446 10.326071 5.219840 13 6 0 0.057026 9.133084 4.227820 14 6 0 -1.258193 8.307035 4.409634 15 6 0 -1.273050 7.083616 3.494302 16 6 0 -1.414258 7.885438 5.841030 17 6 0 -2.157942 7.390896 8.100525 18 6 0 -0.863407 7.021897 7.818245 19 6 0 2.793418 4.484324 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238777 6.213867 10.098965 22 6 0 0.646698 5.595318 10.963374 23 6 0 1.877528 5.119690 10.482013 24 6 0 2.200559 5.275780 9.125385 25 6 0 1.305185 5.895234 8.269615 26 6 0 0.174643 9.632800 2.797734 27 6 0 1.247085 9.243676 1.993661 28 6 0 1.349125 9.725637 0.697485 29 6 0 0.418744 10.595249 0.149052 30 6 0 -0.651655 10.995788 0.941802 31 6 0 -0.751196 10.512505 2.236062 32 1 0 4.063573 12.240970 4.877285 33 1 0 0.069782 12.810147 3.853179 34 1 0 1.018971 7.872684 5.320255 35 1 0 -2.098628 8.958666 4.150988 36 1 0 -2.715095 7.262433 9.017293 37 1 0 -1.179701 6.586961 10.490858 38 1 0 0.397448 5.479966 12.012702 39 1 0 3.150559 4.908544 8.751942 40 1 0 1.553066 6.010458 7.220102 41 1 0 1.996152 8.568483 2.387283 42 1 0 0.533568 10.950595 -0.868305 43 1 0 -1.405621 11.680479 0.570739 44 1 0 -0.909612 10.855326 5.177145 45 1 0 0.183265 9.948506 6.235617 46 1 0 -0.412619 6.443314 3.702537 47 1 0 -2.183880 6.499848 3.644637 48 1 0 -1.230620 7.386445 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815535 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666379 4.235255 4.794098 0.000000 5 N 5.391358 3.498384 5.533229 3.009073 0.000000 6 N 6.202789 4.768907 5.629407 3.100477 1.358807 7 N 7.519695 4.617848 5.536186 4.787005 2.198833 8 N 2.566754 5.244439 7.459633 2.825757 4.557574 9 N 9.350839 12.652565 13.334233 9.093836 10.524628 10 C 7.376274 5.235577 5.597360 4.206183 2.082784 11 C 6.327618 3.401552 5.469722 4.119121 1.349246 12 C 3.972447 2.950612 5.860723 2.424649 1.446074 13 C 4.000679 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042828 5.860042 2.443377 3.833904 15 C 3.767958 3.930898 5.578224 2.919806 5.039314 16 C 1.742348 4.197269 7.167934 2.969643 4.318147 17 C 1.712320 6.232480 9.540814 5.020701 5.971509 18 C 2.547344 6.287457 8.829341 4.133202 5.499620 19 C 8.184517 11.527952 12.415801 8.054178 9.507611 20 C 3.979976 7.575138 9.565448 4.821159 6.289248 21 C 4.688270 8.676335 10.944443 6.175468 7.350294 22 C 6.063284 9.903551 11.766160 7.061595 8.292743 23 C 6.765808 10.172441 11.360301 6.845326 8.323762 24 C 6.302722 9.256757 10.039135 5.653986 7.404868 25 C 4.991036 7.933280 9.072596 4.508542 6.337417 26 C 5.214655 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600326 28 C 7.550784 4.079922 1.348103 4.030079 4.540107 29 C 7.775774 3.621877 2.354912 4.943635 4.898436 30 C 6.844844 2.350077 3.612331 4.793938 4.380823 31 C 5.527007 1.360522 4.067947 3.680286 3.370756 32 H 8.294589 6.285065 5.964889 4.880450 3.124412 33 H 6.250674 2.769376 5.725993 4.666324 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438071 35 H 2.830380 2.320706 6.167150 3.359607 4.029042 36 H 2.443911 7.119831 10.617064 6.082139 6.871627 37 H 4.402370 8.692990 11.469472 6.695594 7.612412 38 H 6.755116 10.770180 12.824909 8.097164 9.170437 39 H 7.132956 9.697367 9.884961 5.816867 7.708585 40 H 4.943097 7.308542 8.042416 3.609894 5.765286 41 H 6.556840 4.514993 2.590546 2.250218 3.848026 42 H 8.806700 4.510223 2.597531 5.987398 5.856030 43 H 7.272404 2.562736 4.511869 5.762570 5.055961 44 H 3.719677 2.354844 6.374026 3.362200 2.057067 45 H 3.611624 3.923941 6.697459 2.600531 2.065956 46 H 4.260599 4.763986 5.509524 2.582266 5.225420 47 H 3.560731 4.512296 6.533368 3.917404 5.946630 48 H 4.658812 3.647505 4.815331 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866075 6.726693 0.000000 9 N 9.892152 12.128798 7.632262 0.000000 10 C 1.326771 1.359301 6.173314 10.967689 0.000000 11 C 2.214789 1.323288 5.804154 11.829631 2.083874 12 C 2.449415 3.602114 3.330339 10.001209 3.475953 13 C 3.203021 4.410138 2.984046 10.039975 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693451 6.874758 3.148313 10.340963 6.713423 16 C 4.975653 6.488957 1.307299 8.894012 6.197613 17 C 6.471229 8.142324 2.311242 7.761457 7.739029 18 C 5.757200 7.666071 1.378988 6.862262 7.073796 19 C 8.954175 11.198398 6.480441 1.169301 10.083116 20 C 6.252324 8.352133 2.458021 5.398700 7.561382 21 C 7.303236 9.368904 3.740277 4.834670 8.578299 22 C 8.055958 10.203534 4.881411 3.514237 9.288478 23 C 7.896229 10.132926 5.088922 2.592983 9.093657 24 C 6.934476 9.201391 4.239309 3.514770 8.139955 25 C 6.051382 8.272672 2.855866 4.836300 7.326886 26 C 3.629125 4.128011 4.443360 11.399965 4.237963 27 C 3.940159 4.397933 5.220551 11.628252 4.353272 28 C 4.903500 4.788103 6.568935 12.959461 4.995230 29 C 5.533416 4.949994 7.231949 14.017214 5.501450 30 C 5.311423 4.698667 6.697929 13.837743 5.402186 31 C 4.416633 4.278974 5.365576 12.592383 4.795290 32 H 2.100548 2.149055 6.898326 10.995570 1.081499 33 H 3.241508 2.154194 6.142947 12.581506 3.146108 34 H 3.464473 5.386482 1.996144 8.220321 4.704309 35 H 5.078963 5.891242 3.324518 10.951200 6.020039 36 H 7.360307 9.005278 3.354861 7.717348 8.609486 37 H 7.719378 9.653943 4.089531 5.638146 8.979655 38 H 8.948752 11.053127 5.843913 3.495601 10.155083 39 H 7.093233 9.367331 4.875040 3.496971 8.227190 40 H 5.462979 7.667056 2.496225 5.650746 6.726198 41 H 3.852901 4.740718 4.980474 10.856374 4.379800 42 H 6.441968 5.622250 8.306459 15.031959 6.258997 43 H 6.091679 5.213263 7.450950 14.727376 6.097499 44 H 3.298612 3.921289 3.823440 10.734040 4.121203 45 H 2.632519 4.225006 2.736143 9.026220 3.836202 46 H 5.626652 7.055376 2.955861 9.605118 6.694589 47 H 6.660387 7.841777 3.453149 10.520258 7.714925 48 H 5.889599 6.772059 4.155994 11.298819 6.748023 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394837 2.910393 2.514706 1.500332 2.483947 17 C 7.097180 4.665202 4.789483 3.907881 4.700505 18 C 6.752717 4.300404 4.265614 3.664160 4.343743 19 C 10.826473 8.915058 8.948508 8.913050 9.234819 20 C 7.606431 5.292345 5.288229 4.924284 5.460378 21 C 8.636945 6.387198 6.563511 6.147280 6.741496 22 C 9.598544 7.465314 7.630937 7.343945 7.854139 23 C 9.655917 7.626077 7.650914 7.540935 7.912727 24 C 8.748221 6.738512 6.592395 6.587092 6.858814 25 C 7.686250 5.524754 5.327071 5.223710 5.555463 26 C 3.252576 2.522731 1.519439 2.531579 3.013198 27 C 3.901864 3.609175 2.533759 3.604253 3.642645 28 C 4.464439 4.744934 3.805773 4.752956 4.655993 29 C 4.516113 5.091703 4.348000 5.118651 5.136577 30 C 3.955616 4.385736 3.843151 4.429801 4.712375 31 C 3.280471 3.093660 2.554041 3.137764 3.689550 32 H 3.127973 4.465151 5.112063 6.634436 7.549205 33 H 1.081818 2.835320 3.696121 4.727703 5.892805 34 H 4.684866 2.641758 1.925451 2.490656 3.034814 35 H 4.659267 2.757718 2.164063 1.094464 2.151424 36 H 7.965593 5.605496 5.841493 4.944115 5.710945 37 H 8.836348 6.577470 6.872982 6.320293 7.014783 38 H 10.449374 8.351785 8.606134 8.278895 8.827536 39 H 9.031829 7.174488 6.919853 7.059920 7.207083 40 H 7.100978 4.990140 4.576318 4.590880 4.797936 41 H 4.392402 3.862855 2.732500 3.840445 3.757393 42 H 5.333024 6.139607 5.431475 6.168910 6.103256 43 H 4.450203 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684096 4.146064 45 H 3.293334 1.092533 2.170737 2.847181 4.224128 46 H 6.175629 4.193676 2.780531 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211818 5.753251 10.334796 6.777228 27 C 4.871325 7.233311 6.581509 10.626099 7.424088 28 C 6.121984 8.517954 7.931629 11.975370 8.805235 29 C 6.565180 8.951709 8.557410 12.993810 9.577491 30 C 5.853058 8.155456 7.944943 12.765802 9.093026 31 C 4.509649 6.790825 6.584657 11.501691 7.752113 32 H 7.064426 8.521723 7.756488 10.193307 8.079542 33 H 5.514226 7.236780 7.077883 11.541429 8.081072 34 H 2.488368 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833420 2.704988 2.726183 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897612 6.990265 42 H 7.629181 10.017764 9.635474 14.022761 10.651788 43 H 6.494489 8.698516 8.632655 13.637799 9.852160 44 H 3.084745 4.701782 4.655397 9.624151 5.808396 45 H 2.638945 3.937068 3.487876 7.937746 4.365934 46 H 2.766976 4.825595 4.180553 8.536396 5.059801 47 H 2.708564 4.544180 4.408535 9.406410 5.572398 48 H 3.437493 5.731138 5.398193 10.209322 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072823 7.945258 6.722277 27 C 8.779720 9.701893 9.458162 8.216739 7.113581 28 C 10.160797 11.087896 10.827324 9.568473 8.485934 29 C 10.891722 11.916410 11.784730 10.585186 9.424407 30 C 10.338804 11.457866 11.486553 10.383865 9.140115 31 C 8.975863 10.114288 10.197468 9.143245 7.870938 32 H 9.061023 9.637438 9.322253 8.368456 7.706165 33 H 9.089332 10.146008 10.312735 9.439441 8.297418 34 H 5.212454 6.096702 5.912685 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799596 7.502379 6.498117 42 H 11.971388 12.987703 12.831032 11.612761 10.471564 43 H 11.046831 12.216713 12.331114 11.278594 10.004510 44 H 6.798344 7.973095 8.295016 7.509534 6.250697 45 H 5.389908 6.443346 6.649802 5.852743 4.671709 46 H 6.402903 7.386542 7.277228 6.131812 4.910137 47 H 6.747115 7.899004 8.071529 7.124623 5.824908 48 H 7.806618 8.904870 8.910320 7.801068 6.525429 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123559 5.023113 5.582639 6.192686 6.266728 33 H 3.349700 4.190890 4.594488 4.329908 3.505493 34 H 3.189673 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067244 36 H 7.256179 8.303951 9.581465 9.978692 9.132868 37 H 8.384244 9.227664 10.590392 11.205995 10.530957 38 H 10.109961 10.736320 12.122935 12.919471 12.413288 39 H 8.162553 8.251724 9.556351 10.668230 10.607057 40 H 5.880370 6.153292 7.509240 8.503337 8.314527 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886482 4.169332 5.142514 5.207100 4.245516 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366953 3.676534 4.786202 5.527837 5.329523 47 H 4.011891 4.693169 5.619035 5.980391 5.465026 48 H 2.673080 3.129209 3.896202 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757226 0.000000 33 H 2.927154 4.162106 0.000000 34 H 4.428814 5.343009 5.237538 0.000000 35 H 2.810148 7.019527 4.429966 3.502280 0.000000 36 H 7.772063 9.374212 8.074698 5.289967 5.190198 37 H 9.150693 9.537922 9.184119 5.763886 6.831059 38 H 11.055701 10.491226 10.973456 7.134440 8.951999 39 H 9.438473 8.343323 9.794100 5.010616 8.070083 40 H 7.100614 7.114122 7.731240 2.713405 5.607697 41 H 3.368978 4.895049 4.883796 3.168808 4.475502 42 H 3.388161 6.865698 5.095629 6.928739 6.007457 43 H 2.136758 6.983736 3.771919 6.552545 4.550463 44 H 2.965231 5.171316 2.556056 3.554725 2.462535 45 H 4.145811 4.707149 3.725302 2.417711 3.245381 46 H 4.338606 7.418164 6.386859 2.590283 3.061165 47 H 4.487548 8.573831 6.703906 3.866605 2.511860 48 H 3.169497 7.583624 5.752461 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234426 7.432139 5.485978 42 H 11.039991 12.288497 13.995236 11.657795 9.532400 43 H 9.621753 11.153642 13.138338 11.556382 9.225888 44 H 5.560160 6.821102 8.793619 8.039178 5.806136 45 H 4.832515 5.591488 7.306739 6.366941 4.284133 46 H 5.849699 6.833034 8.404944 6.367751 4.052721 47 H 5.452444 6.920022 8.816344 7.554671 5.195019 48 H 6.739086 8.085732 9.890801 8.069287 5.696027 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632110 6.216053 4.705941 0.000000 45 H 4.472213 7.182798 6.133118 1.771176 0.000000 46 H 3.471083 6.488717 6.182404 4.678389 4.365541 47 H 4.830410 6.896399 6.074000 4.789836 4.920345 48 H 3.436945 5.176186 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8170362707 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 3.44D-15 for 2769 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1105 591. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000730 0.000000529 0.000001909 2 9 -0.000000992 0.000000664 0.000001430 3 9 -0.000003081 0.000000053 -0.000001182 4 8 -0.000000644 -0.000000037 -0.000000623 5 7 0.000000317 -0.000000040 -0.000000253 6 7 0.000000377 -0.000000378 -0.000000982 7 7 0.000000010 -0.000000136 -0.000000715 8 7 0.000000379 0.000000038 0.000000405 9 7 0.000003014 -0.000001172 -0.000002345 10 6 0.000000265 -0.000000586 -0.000001259 11 6 0.000000039 -0.000000139 -0.000000189 12 6 0.000000220 0.000000035 0.000000353 13 6 -0.000000540 0.000000216 0.000000259 14 6 -0.000000711 0.000000279 0.000000918 15 6 -0.000001446 0.000000505 0.000000838 16 6 0.000000107 0.000000284 0.000000971 17 6 0.000001347 0.000000196 0.000001404 18 6 0.000001109 0.000000097 0.000000602 19 6 0.000002897 -0.000001030 -0.000001581 20 6 0.000001516 -0.000000210 -0.000000019 21 6 0.000002297 -0.000000251 0.000000111 22 6 0.000002592 -0.000000484 -0.000000373 23 6 0.000002244 -0.000000686 -0.000001283 24 6 0.000001590 -0.000000667 -0.000001509 25 6 0.000001113 -0.000000397 -0.000000808 26 6 -0.000001355 0.000000236 0.000000251 27 6 -0.000001912 0.000000134 -0.000000456 28 6 -0.000002626 0.000000217 -0.000000471 29 6 -0.000002744 0.000000429 0.000000105 30 6 -0.000002221 0.000000575 0.000000802 31 6 -0.000001513 0.000000478 0.000000796 32 1 0.000000369 -0.000000660 -0.000001886 33 1 -0.000000148 0.000000211 0.000000547 34 1 -0.000000300 -0.000000052 -0.000000482 35 1 -0.000000656 0.000000550 0.000001503 36 1 0.000001853 0.000000286 0.000001695 37 1 0.000002622 -0.000000146 0.000000743 38 1 0.000003303 -0.000000569 -0.000000272 39 1 0.000001279 -0.000000829 -0.000001968 40 1 0.000000573 -0.000000393 -0.000000917 41 1 -0.000001807 -0.000000072 -0.000000985 42 1 -0.000003291 0.000000487 0.000000083 43 1 -0.000002280 0.000000737 0.000001290 44 1 0.000000322 0.000000259 0.000000916 45 1 0.000000711 -0.000000029 0.000000204 46 1 -0.000001446 0.000000295 0.000000275 47 1 -0.000001468 0.000000633 0.000001319 48 1 -0.000002015 0.000000542 0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003303 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000209 RMS 0.000000036 Search for a local minimum. Step number 67 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 67 DE= 4.73D-11 DEPred=-2.78D-12 R=-1.70D+01 Trust test=-1.70D+01 RLast= 3.58D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00231 0.00335 0.00378 0.00578 Eigenvalues --- 0.00810 0.00838 0.00958 0.01242 0.01608 Eigenvalues --- 0.01695 0.01825 0.01929 0.02013 0.02046 Eigenvalues --- 0.02089 0.02114 0.02123 0.02128 0.02154 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02226 Eigenvalues --- 0.02235 0.02243 0.02264 0.02282 0.02359 Eigenvalues --- 0.02432 0.02508 0.03662 0.04407 0.04583 Eigenvalues --- 0.04989 0.05097 0.05385 0.05467 0.05576 Eigenvalues --- 0.05627 0.05876 0.06452 0.06929 0.07088 Eigenvalues --- 0.08212 0.08362 0.08736 0.09598 0.12386 Eigenvalues --- 0.14873 0.15398 0.15644 0.15768 0.15935 Eigenvalues --- 0.15989 0.15997 0.16000 0.16009 0.16031 Eigenvalues --- 0.16047 0.16061 0.16131 0.16589 0.18192 Eigenvalues --- 0.18445 0.19392 0.20417 0.22038 0.22245 Eigenvalues --- 0.22857 0.22989 0.23472 0.23738 0.23790 Eigenvalues --- 0.24237 0.24506 0.24906 0.24977 0.25194 Eigenvalues --- 0.25210 0.25397 0.25630 0.26257 0.26394 Eigenvalues --- 0.28977 0.29815 0.29890 0.30962 0.32762 Eigenvalues --- 0.33327 0.33715 0.34450 0.34514 0.34546 Eigenvalues --- 0.34651 0.34813 0.35037 0.35268 0.35394 Eigenvalues --- 0.35432 0.35455 0.35489 0.35521 0.35637 Eigenvalues --- 0.35800 0.35956 0.36357 0.36781 0.37662 Eigenvalues --- 0.39080 0.41061 0.41487 0.41951 0.42317 Eigenvalues --- 0.43122 0.45049 0.45235 0.45705 0.46148 Eigenvalues --- 0.46400 0.46697 0.46917 0.47112 0.47653 Eigenvalues --- 0.48011 0.48715 0.48946 0.50860 0.51704 Eigenvalues --- 0.52176 0.53284 0.54413 0.55372 0.58369 Eigenvalues --- 0.62683 0.67455 1.22990 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.33477074D-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= 1.72386412D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 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-3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.488220D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890928 8.120041 6.735565 2 9 0 -1.792289 10.948071 2.995952 3 9 0 2.395537 9.331946 -0.055777 4 8 0 1.184358 8.321257 4.471354 5 7 0 1.088259 11.290215 4.951495 6 7 0 2.380360 11.058406 5.302344 7 7 0 2.202677 12.983962 4.100520 8 7 0 -0.465263 7.306579 6.529041 9 7 0 3.545370 3.962397 12.095252 10 6 0 2.996087 12.105575 4.768829 11 6 0 1.008423 12.429724 4.233433 12 6 0 0.044442 10.326073 5.219837 13 6 0 0.057021 9.133086 4.227818 14 6 0 -1.258197 8.307036 4.409634 15 6 0 -1.273056 7.083618 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157946 7.390886 8.100523 18 6 0 -0.863407 7.021895 7.818245 19 6 0 2.793425 4.484333 11.367636 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238777 6.213864 10.098964 22 6 0 0.646699 5.595316 10.963373 23 6 0 1.877533 5.119697 10.482013 24 6 0 2.200565 5.275791 9.125386 25 6 0 1.305189 5.895242 8.269616 26 6 0 0.174638 9.632802 2.797732 27 6 0 1.247082 9.243679 1.993661 28 6 0 1.349123 9.725640 0.697485 29 6 0 0.418742 10.595250 0.149051 30 6 0 -0.651659 10.995789 0.941799 31 6 0 -0.751201 10.512506 2.236059 32 1 0 4.063581 12.240954 4.877315 33 1 0 0.069804 12.810140 3.853158 34 1 0 1.018967 7.872689 5.320254 35 1 0 -2.098634 8.958666 4.150991 36 1 0 -2.715099 7.262418 9.017290 37 1 0 -1.179705 6.586951 10.490856 38 1 0 0.397447 5.479961 12.012700 39 1 0 3.150568 4.908561 8.751944 40 1 0 1.553072 6.010469 7.220103 41 1 0 1.996148 8.568487 2.387284 42 1 0 0.533566 10.950597 -0.868306 43 1 0 -1.405625 11.680479 0.570734 44 1 0 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6.232489 9.540815 5.020703 5.971515 18 C 2.547344 6.287463 8.829342 4.133203 5.499619 19 C 8.184517 11.527957 12.415798 8.054179 9.507602 20 C 3.979975 7.575144 9.565447 4.821160 6.289244 21 C 4.688270 8.676342 10.944442 6.175470 7.350293 22 C 6.063283 9.903558 11.766159 7.061597 8.292740 23 C 6.765808 10.172446 11.360299 6.845327 8.323754 24 C 6.302722 9.256760 10.039132 5.653986 7.404856 25 C 4.991036 7.933283 9.072593 4.508541 6.337406 26 C 5.214658 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644571 3.600322 28 C 7.550788 4.079922 1.348103 4.030078 4.540105 29 C 7.775779 3.621876 2.354912 4.943634 4.898438 30 C 6.844850 2.350077 3.612330 4.793937 4.380829 31 C 5.527013 1.360522 4.067947 3.680286 3.370763 32 H 8.294589 6.285085 5.964905 4.880445 3.124412 33 H 6.250698 2.769385 5.725962 4.666311 2.133955 34 H 4.165521 4.771113 5.738126 0.974269 3.438062 35 H 2.830379 2.320710 6.167155 3.359607 4.029046 36 H 2.443911 7.119841 10.617066 6.082142 6.871635 37 H 4.402370 8.692998 11.469473 6.695597 7.612416 38 H 6.755116 10.770187 12.824909 8.097166 9.170436 39 H 7.132956 9.697369 9.884956 5.816866 7.708570 40 H 4.943097 7.308544 8.042412 3.609892 5.765271 41 H 6.556841 4.514993 2.590546 2.250216 3.848019 42 H 8.806706 4.510222 2.597532 5.987397 5.856032 43 H 7.272412 2.562735 4.511868 5.762570 5.055969 44 H 3.719696 2.354842 6.374018 3.362200 2.057067 45 H 3.611626 3.923941 6.697459 2.600535 2.065955 46 H 4.260596 4.763985 5.509524 2.582267 5.225418 47 H 3.560725 4.512296 6.533372 3.917404 5.946630 48 H 4.658808 3.647502 4.815336 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866063 6.726686 0.000000 9 N 9.892128 12.128776 7.632263 0.000000 10 C 1.326771 1.359301 6.173302 10.967659 0.000000 11 C 2.214789 1.323288 5.804152 11.829620 2.083874 12 C 2.449415 3.602114 3.330340 10.001211 3.475952 13 C 3.203025 4.410136 2.984047 10.039976 4.215032 14 C 4.648233 5.826393 2.474176 10.050814 5.714618 15 C 5.693454 6.874758 3.148316 10.340968 6.713424 16 C 4.975647 6.488959 1.307299 8.894013 6.197609 17 C 6.471223 8.142332 2.311242 7.761457 7.739027 18 C 5.757187 7.666068 1.378988 6.862262 7.073786 19 C 8.954152 11.198378 6.480441 1.169301 10.083088 20 C 6.252307 8.352125 2.458021 5.398700 7.561364 21 C 7.303221 9.368900 3.740277 4.834671 8.578284 22 C 8.055941 10.203525 4.881411 3.514238 9.288459 23 C 7.896207 10.132909 5.088922 2.592984 9.093632 24 C 6.934451 9.201369 4.239309 3.514770 8.139926 25 C 6.051360 8.272654 2.855866 4.836300 7.326860 26 C 3.629138 4.128012 4.443361 11.399965 4.237973 27 C 3.940170 4.397924 5.220551 11.628251 4.353278 28 C 4.903514 4.788096 6.568935 12.959459 4.995241 29 C 5.533434 4.949998 7.231950 14.017214 5.501467 30 C 5.311441 4.698679 6.697932 13.837744 5.402207 31 C 4.416649 4.278985 5.365578 12.592385 4.795307 32 H 2.100548 2.149055 6.898310 10.995529 1.081499 33 H 3.241508 2.154194 6.142950 12.581503 3.146108 34 H 3.464464 5.386468 1.996142 8.220322 4.704296 35 H 5.078967 5.891250 3.324518 10.951200 6.020045 36 H 7.360303 9.005289 3.354861 7.717348 8.609486 37 H 7.719367 9.653945 4.089531 5.638147 8.979646 38 H 8.948736 11.053121 5.843913 3.495602 10.155066 39 H 7.093205 9.367302 4.875040 3.496971 8.227155 40 H 5.462955 7.667033 2.496226 5.650746 6.726170 41 H 3.852907 4.740702 4.980473 10.856372 4.379798 42 H 6.441987 5.622254 8.306460 15.031958 6.259016 43 H 6.091698 5.213281 7.450953 14.727378 6.097522 44 H 3.298611 3.921289 3.823449 10.734049 4.121203 45 H 2.632516 4.225006 2.736142 9.026225 3.836199 46 H 5.626652 7.055371 2.955866 9.605124 6.694586 47 H 6.660388 7.841778 3.453152 10.520262 7.714926 48 H 5.889606 6.772060 4.155997 11.298825 6.748029 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431183 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394841 2.910396 2.514707 1.500333 2.483947 17 C 7.097193 4.665211 4.789487 3.907882 4.700503 18 C 6.752720 4.300408 4.265616 3.664160 4.343744 19 C 10.826464 8.915059 8.948509 8.913052 9.234823 20 C 7.606430 5.292348 5.288231 4.924285 5.460380 21 C 8.636948 6.387204 6.563514 6.147281 6.741497 22 C 9.598544 7.465319 7.630939 7.343946 7.854142 23 C 9.655910 7.626079 7.650916 7.540936 7.912731 24 C 8.748209 6.738511 6.592395 6.587093 6.858820 25 C 7.686240 5.524753 5.327071 5.223711 5.555467 26 C 3.252569 2.522730 1.519439 2.531581 3.013198 27 C 3.901848 3.609173 2.533759 3.604255 3.642647 28 C 4.464423 4.744932 3.805772 4.752958 4.655995 29 C 4.516104 5.091702 4.348001 5.118654 5.136579 30 C 3.955616 4.385736 3.843151 4.429804 4.712375 31 C 3.280474 3.093661 2.554042 3.137766 3.689550 32 H 3.127972 4.465151 5.112066 6.634438 7.549208 33 H 1.081818 2.835320 3.696114 4.727705 5.892801 34 H 4.684854 2.641756 1.925450 2.490655 3.034816 35 H 4.659274 2.757717 2.164063 1.094464 2.151424 36 H 7.965610 5.605506 5.841497 4.944116 5.710943 37 H 8.836358 6.577478 6.872986 6.320293 7.014783 38 H 10.449377 8.351791 8.606137 8.278896 8.827538 39 H 9.031811 7.174485 6.919853 7.059922 7.207089 40 H 7.100962 4.990137 4.576317 4.590881 4.797943 41 H 4.392382 3.862852 2.732500 3.840446 3.757396 42 H 5.333015 6.139606 5.431476 6.168913 6.103258 43 H 4.450209 5.054825 4.690715 5.112632 5.449399 44 H 2.654833 1.091861 2.191283 2.684100 4.146067 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175622 4.193677 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211821 5.753253 10.334797 6.777230 27 C 4.871326 7.233313 6.581509 10.626098 7.424088 28 C 6.121986 8.517957 7.931630 11.975369 8.805235 29 C 6.565183 8.951714 8.557413 12.993810 9.577493 30 C 5.853061 8.155462 7.944946 12.765804 9.093029 31 C 4.509653 6.790831 6.584661 11.501694 7.752116 32 H 7.064420 8.521715 7.756472 10.193269 8.079518 33 H 5.514235 7.236801 7.077893 11.541428 8.081078 34 H 2.488366 4.249094 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771261 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897611 6.990264 42 H 7.629184 10.017768 9.635476 14.022761 10.651789 43 H 6.494494 8.698524 8.632659 13.637801 9.852164 44 H 3.084756 4.701801 4.655411 9.624160 5.808408 45 H 2.638943 3.937072 3.487878 7.937750 4.365937 46 H 2.766977 4.825593 4.180555 8.536403 5.059805 47 H 2.708564 4.544176 4.408536 9.406414 5.572400 48 H 3.437494 5.731136 5.398194 10.209327 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072673 9.121503 9.072824 7.945258 6.722277 27 C 8.779721 9.701894 9.458162 8.216737 7.113579 28 C 10.160798 11.087896 10.827323 9.568471 8.485932 29 C 10.891724 11.916412 11.784730 10.585185 9.424406 30 C 10.338808 11.457870 11.486555 10.383865 9.140116 31 C 8.975867 10.114292 10.197470 9.143246 7.870939 32 H 9.061000 9.637411 9.322218 8.368418 7.706133 33 H 9.089344 10.146016 10.312736 9.439435 8.297414 34 H 5.212456 6.096704 5.912686 4.755953 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176604 8.799595 7.502377 6.498114 42 H 11.971390 12.987705 12.831032 11.612760 10.471563 43 H 11.046836 12.216717 12.331116 11.278595 10.004511 44 H 6.798358 7.973107 8.295025 7.509540 6.250704 45 H 5.389913 6.443351 6.649806 5.852745 4.671710 46 H 6.402906 7.386546 7.277234 6.131819 4.910144 47 H 6.747115 7.899005 8.071533 7.124628 5.824913 48 H 7.806619 8.904873 8.910325 7.801074 6.525434 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123573 5.023125 5.582658 6.192711 6.266754 33 H 3.349685 4.190865 4.594460 4.329885 3.505480 34 H 3.189672 3.605256 4.991235 5.874858 5.631661 35 H 2.730115 3.991129 4.939836 5.003110 4.067249 36 H 7.256183 8.303953 9.581468 9.978697 9.132875 37 H 8.384247 9.227666 10.590395 11.206000 10.530963 38 H 10.109964 10.736322 12.122936 12.919474 12.413293 39 H 8.162552 8.251721 9.556348 10.668228 10.607056 40 H 5.880369 6.153290 7.509238 8.503335 8.314527 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886476 4.169325 5.142506 5.207092 4.245509 45 H 3.452359 4.429751 5.663904 6.125356 5.460619 46 H 3.366952 3.676534 4.786202 5.527836 5.329522 47 H 4.011891 4.693172 5.619038 5.980393 5.465028 48 H 2.673081 3.129213 3.896206 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757247 0.000000 33 H 2.927146 4.162106 0.000000 34 H 4.428814 5.342996 5.237528 0.000000 35 H 2.810152 7.019533 4.429974 3.502278 0.000000 36 H 7.772070 9.374205 8.074724 5.289967 5.190198 37 H 9.150698 9.537905 9.184138 5.763888 6.831058 38 H 11.055706 10.491200 10.973468 7.134443 8.951999 39 H 9.438473 8.343280 9.794088 5.010616 8.070083 40 H 7.100614 7.114088 7.731230 2.713403 5.607697 41 H 3.368978 4.895053 4.883770 3.168806 4.475505 42 H 3.388161 6.865726 5.095606 6.928738 6.007463 43 H 2.136758 6.983766 3.771913 6.552545 4.550468 44 H 2.965225 5.171315 2.556059 3.554726 2.462538 45 H 4.145811 4.707146 3.725305 2.417713 3.245375 46 H 4.338605 7.418162 6.386851 2.590286 3.061165 47 H 4.487549 8.573833 6.703906 3.866606 2.511860 48 H 3.169496 7.583632 5.752453 3.683032 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234426 7.432136 5.485975 42 H 11.039996 12.288502 13.995239 11.657792 9.532399 43 H 9.621761 11.153649 13.138344 11.556382 9.225888 44 H 5.560181 6.821120 8.793633 8.039181 5.806139 45 H 4.832521 5.591495 7.306745 6.366942 4.284132 46 H 5.849697 6.833035 8.404948 6.367759 4.052730 47 H 5.452439 6.920019 8.816344 7.554679 5.195026 48 H 6.739083 8.085732 9.890803 8.069294 5.696034 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216044 4.705935 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471083 6.488716 6.182402 4.678392 4.365543 47 H 4.830412 6.896402 6.074001 4.789840 4.920343 48 H 3.436950 5.176188 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8167254827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000003 -0.000002 0.000001 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3103. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 910 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.40D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.18D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=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 0.000000498 0.000001865 2 9 -0.000001033 0.000000567 0.000001518 3 9 -0.000003183 0.000000088 -0.000001103 4 8 -0.000000626 -0.000000142 -0.000000412 5 7 0.000000039 -0.000000261 -0.000000136 6 7 0.000000438 -0.000000352 -0.000001053 7 7 0.000000138 -0.000000416 -0.000000720 8 7 0.000000449 0.000000091 0.000000334 9 7 0.000003075 -0.000001149 -0.000002248 10 6 0.000000321 -0.000000254 -0.000001320 11 6 0.000000097 0.000000138 0.000000029 12 6 0.000000178 0.000000130 0.000000303 13 6 -0.000000665 0.000000100 0.000000196 14 6 -0.000000609 0.000000499 0.000000909 15 6 -0.000001449 0.000000441 0.000000833 16 6 0.000000083 0.000000330 0.000000993 17 6 0.000001346 0.000000317 0.000001378 18 6 0.000001075 -0.000000008 0.000000556 19 6 0.000002619 -0.000000966 -0.000001931 20 6 0.000001540 -0.000000239 -0.000000020 21 6 0.000002327 -0.000000305 0.000000180 22 6 0.000002760 -0.000000536 -0.000000475 23 6 0.000002360 -0.000000711 -0.000001157 24 6 0.000001509 -0.000000654 -0.000001287 25 6 0.000001199 -0.000000447 -0.000000782 26 6 -0.000001405 0.000000281 0.000000140 27 6 -0.000001915 0.000000075 -0.000000536 28 6 -0.000002528 0.000000187 -0.000000579 29 6 -0.000002767 0.000000426 0.000000163 30 6 -0.000002168 0.000000552 0.000000762 31 6 -0.000001502 0.000000472 0.000000781 32 1 0.000000345 -0.000000687 -0.000001918 33 1 -0.000000152 0.000000148 0.000000481 34 1 -0.000000115 -0.000000177 -0.000000436 35 1 -0.000000726 0.000000624 0.000001449 36 1 0.000001878 0.000000298 0.000001702 37 1 0.000002601 -0.000000111 0.000000735 38 1 0.000003304 -0.000000554 -0.000000301 39 1 0.000001246 -0.000000813 -0.000001967 40 1 0.000000550 -0.000000371 -0.000000948 41 1 -0.000001811 -0.000000055 -0.000000971 42 1 -0.000003278 0.000000485 0.000000092 43 1 -0.000002301 0.000000747 0.000001303 44 1 0.000000249 0.000000268 0.000000954 45 1 0.000000760 -0.000000049 0.000000216 46 1 -0.000001437 0.000000293 0.000000267 47 1 -0.000001462 0.000000638 0.000001330 48 1 -0.000001998 0.000000563 0.000000829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000197 RMS 0.000000039 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 68 DE= -7.73D-12 DEPred=-2.49D-12 R= 3.11D+00 Trust test= 3.11D+00 RLast= 3.83D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00165 0.00242 0.00339 0.00380 0.00581 Eigenvalues --- 0.00809 0.00838 0.00958 0.01242 0.01611 Eigenvalues --- 0.01696 0.01825 0.01929 0.02008 0.02046 Eigenvalues --- 0.02080 0.02113 0.02123 0.02128 0.02150 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02226 Eigenvalues --- 0.02235 0.02244 0.02263 0.02282 0.02355 Eigenvalues --- 0.02431 0.02507 0.03650 0.04400 0.04586 Eigenvalues --- 0.04989 0.05099 0.05385 0.05465 0.05574 Eigenvalues --- 0.05627 0.05879 0.06421 0.06925 0.07092 Eigenvalues --- 0.08212 0.08372 0.08741 0.09590 0.12408 Eigenvalues --- 0.14874 0.15392 0.15630 0.15771 0.15935 Eigenvalues --- 0.15989 0.15997 0.16000 0.16009 0.16031 Eigenvalues --- 0.16044 0.16060 0.16132 0.16577 0.18216 Eigenvalues --- 0.18493 0.19396 0.20420 0.22038 0.22237 Eigenvalues --- 0.22856 0.22975 0.23473 0.23735 0.23792 Eigenvalues --- 0.24231 0.24506 0.24886 0.24975 0.25163 Eigenvalues --- 0.25205 0.25401 0.25635 0.26269 0.26383 Eigenvalues --- 0.28964 0.29808 0.29892 0.30955 0.32766 Eigenvalues --- 0.33332 0.33695 0.34450 0.34514 0.34545 Eigenvalues --- 0.34651 0.34814 0.35038 0.35269 0.35393 Eigenvalues --- 0.35431 0.35456 0.35489 0.35521 0.35636 Eigenvalues --- 0.35798 0.35956 0.36353 0.36766 0.37702 Eigenvalues --- 0.39075 0.41144 0.41494 0.41969 0.42318 Eigenvalues --- 0.43133 0.45059 0.45235 0.45714 0.46086 Eigenvalues --- 0.46398 0.46698 0.46917 0.47113 0.47654 Eigenvalues --- 0.48010 0.48724 0.48937 0.50830 0.51664 Eigenvalues --- 0.52188 0.53292 0.54410 0.55352 0.58372 Eigenvalues --- 0.62677 0.67434 1.23018 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-1.69108841D-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= 1.64615661D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001084 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 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1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 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3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-3.227693D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890922 8.120054 6.735566 2 9 0 -1.792282 10.948070 2.995958 3 9 0 2.395537 9.331941 -0.055779 4 8 0 1.184364 8.321254 4.471355 5 7 0 1.088255 11.290219 4.951495 6 7 0 2.380362 11.058413 5.302325 7 7 0 2.202655 12.983979 4.100520 8 7 0 -0.465263 7.306575 6.529040 9 7 0 3.545362 3.962387 12.095253 10 6 0 2.996078 12.105590 4.768811 11 6 0 1.008405 12.429734 4.233445 12 6 0 0.044447 10.326069 5.219840 13 6 0 0.057027 9.133083 4.227820 14 6 0 -1.258192 8.307034 4.409633 15 6 0 -1.273050 7.083615 3.494301 16 6 0 -1.414258 7.885437 5.841030 17 6 0 -2.157942 7.390899 8.100525 18 6 0 -0.863407 7.021897 7.818244 19 6 0 2.793418 4.484324 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238777 6.213868 10.098965 22 6 0 0.646698 5.595318 10.963374 23 6 0 1.877528 5.119690 10.482012 24 6 0 2.200558 5.275780 9.125385 25 6 0 1.305185 5.895234 8.269614 26 6 0 0.174644 9.632800 2.797734 27 6 0 1.247086 9.243675 1.993661 28 6 0 1.349125 9.725637 0.697484 29 6 0 0.418744 10.595248 0.149052 30 6 0 -0.651654 10.995788 0.941802 31 6 0 -0.751195 10.512505 2.236062 32 1 0 4.063573 12.240971 4.877283 33 1 0 0.069780 12.810147 3.853183 34 1 0 1.018972 7.872683 5.320255 35 1 0 -2.098628 8.958666 4.150987 36 1 0 -2.715094 7.262437 9.017293 37 1 0 -1.179701 6.586962 10.490858 38 1 0 0.397448 5.479967 12.012702 39 1 0 3.150559 4.908544 8.751942 40 1 0 1.553066 6.010457 7.220101 41 1 0 1.996152 8.568482 2.387282 42 1 0 0.533568 10.950595 -0.868305 43 1 0 -1.405621 11.680479 0.570739 44 1 0 -0.909612 10.855324 5.177146 45 1 0 0.183266 9.948504 6.235617 46 1 0 -0.412619 6.443313 3.702537 47 1 0 -2.183880 6.499848 3.644637 48 1 0 -1.230619 7.386445 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815533 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666378 4.235255 4.794098 0.000000 5 N 5.391355 3.498383 5.533230 3.009074 0.000000 6 N 6.202788 4.768906 5.629406 3.100478 1.358807 7 N 7.519692 4.617846 5.536190 4.787007 2.198833 8 N 2.566754 5.244438 7.459633 2.825757 4.557574 9 N 9.350839 12.652564 13.334234 9.093835 10.524627 10 C 7.376272 5.235576 5.597361 4.206184 2.082784 11 C 6.327614 3.401551 5.469726 4.119122 1.349246 12 C 3.972445 2.950612 5.860724 2.424650 1.446074 13 C 4.000678 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042827 5.860041 2.443377 3.833904 15 C 3.767959 3.930898 5.578223 2.919806 5.039314 16 C 1.742348 4.197268 7.167934 2.969643 4.318146 17 C 1.712320 6.232478 9.540813 5.020701 5.971506 18 C 2.547344 6.287455 8.829342 4.133202 5.499619 19 C 8.184518 11.527951 12.415801 8.054177 9.507610 20 C 3.979976 7.575137 9.565449 4.821159 6.289247 21 C 4.688270 8.676334 10.944443 6.175467 7.350293 22 C 6.063284 9.903550 11.766160 7.061594 8.292741 23 C 6.765808 10.172440 11.360301 6.845326 8.323761 24 C 6.302722 9.256756 10.039135 5.653986 7.404867 25 C 4.991036 7.933279 9.072597 4.508541 6.337416 26 C 5.214654 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600327 28 C 7.550783 4.079922 1.348103 4.030080 4.540108 29 C 7.775773 3.621877 2.354912 4.943635 4.898437 30 C 6.844842 2.350077 3.612330 4.793938 4.380823 31 C 5.527006 1.360522 4.067947 3.680286 3.370756 32 H 8.294587 6.285063 5.964889 4.880452 3.124412 33 H 6.250669 2.769376 5.725998 4.666326 2.133955 34 H 4.165522 4.771112 5.738128 0.974269 3.438072 35 H 2.830380 2.320705 6.167150 3.359607 4.029042 36 H 2.443911 7.119828 10.617064 6.082139 6.871624 37 H 4.402371 8.692988 11.469472 6.695594 7.612411 38 H 6.755117 10.770178 12.824910 8.097163 9.170435 39 H 7.132956 9.697366 9.884961 5.816866 7.708584 40 H 4.943097 7.308540 8.042416 3.609893 5.765285 41 H 6.556840 4.514993 2.590546 2.250219 3.848028 42 H 8.806699 4.510223 2.597531 5.987399 5.856030 43 H 7.272402 2.562736 4.511868 5.762570 5.055961 44 H 3.719673 2.354845 6.374027 3.362200 2.057067 45 H 3.611622 3.923941 6.697459 2.600530 2.065956 46 H 4.260600 4.763986 5.509524 2.582266 5.225421 47 H 3.560733 4.512296 6.533368 3.917403 5.946630 48 H 4.658813 3.647506 4.815330 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866076 6.726693 0.000000 9 N 9.892152 12.128797 7.632262 0.000000 10 C 1.326771 1.359301 6.173315 10.967689 0.000000 11 C 2.214789 1.323288 5.804154 11.829629 2.083874 12 C 2.449415 3.602114 3.330338 10.001208 3.475953 13 C 3.203021 4.410138 2.984046 10.039974 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693451 6.874759 3.148312 10.340963 6.713423 16 C 4.975653 6.488957 1.307299 8.894012 6.197613 17 C 6.471228 8.142321 2.311242 7.761457 7.739028 18 C 5.757200 7.666070 1.378988 6.862262 7.073796 19 C 8.954176 11.198397 6.480441 1.169301 10.083117 20 C 6.252324 8.352132 2.458021 5.398700 7.561382 21 C 7.303237 9.368903 3.740277 4.834670 8.578299 22 C 8.055959 10.203532 4.881411 3.514237 9.288478 23 C 7.896229 10.132926 5.088922 2.592984 9.093658 24 C 6.934476 9.201391 4.239309 3.514770 8.139956 25 C 6.051383 8.272672 2.855866 4.836300 7.326886 26 C 3.629124 4.128012 4.443360 11.399964 4.237962 27 C 3.940158 4.397935 5.220551 11.628252 4.353273 28 C 4.903499 4.788106 6.568935 12.959461 4.995231 29 C 5.533415 4.949996 7.231948 14.017214 5.501450 30 C 5.311422 4.698668 6.697929 13.837743 5.402185 31 C 4.416632 4.278974 5.365576 12.592382 4.795289 32 H 2.100548 2.149055 6.898327 10.995571 1.081499 33 H 3.241508 2.154194 6.142946 12.581504 3.146108 34 H 3.464474 5.386483 1.996144 8.220320 4.704310 35 H 5.078963 5.891241 3.324518 10.951200 6.020038 36 H 7.360306 9.005274 3.354861 7.717348 8.609484 37 H 7.719378 9.653941 4.089531 5.638146 8.979655 38 H 8.948752 11.053126 5.843913 3.495601 10.155083 39 H 7.093233 9.367331 4.875040 3.496971 8.227191 40 H 5.462979 7.667057 2.496225 5.650746 6.726199 41 H 3.852901 4.740721 4.980475 10.856374 4.379801 42 H 6.441967 5.622252 8.306458 15.031958 6.258997 43 H 6.091677 5.213263 7.450950 14.727375 6.097497 44 H 3.298613 3.921288 3.823438 10.734038 4.121203 45 H 2.632520 4.225006 2.736142 9.026218 3.836202 46 H 5.626652 7.055378 2.955861 9.605118 6.694590 47 H 6.660387 7.841777 3.453149 10.520258 7.714925 48 H 5.889598 6.772061 4.155994 11.298819 6.748024 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431189 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859381 3.902152 2.550975 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097177 4.665200 4.789482 3.907881 4.700506 18 C 6.752715 4.300402 4.265613 3.664160 4.343743 19 C 10.826471 8.915056 8.948507 8.913050 9.234818 20 C 7.606429 5.292343 5.288229 4.924284 5.460378 21 C 8.636942 6.387196 6.563510 6.147280 6.741496 22 C 9.598542 7.465312 7.630936 7.343945 7.854139 23 C 9.655915 7.626075 7.650913 7.540935 7.912727 24 C 8.748220 6.738510 6.592394 6.587092 6.858814 25 C 7.686249 5.524752 5.327070 5.223709 5.555462 26 C 3.252578 2.522731 1.519439 2.531579 3.013198 27 C 3.901868 3.609176 2.533759 3.604253 3.642645 28 C 4.464443 4.744935 3.805773 4.752956 4.655992 29 C 4.516115 5.091704 4.348000 5.118651 5.136577 30 C 3.955617 4.385737 3.843151 4.429801 4.712375 31 C 3.280472 3.093661 2.554041 3.137763 3.689551 32 H 3.127972 4.465151 5.112063 6.634436 7.549205 33 H 1.081818 2.835320 3.696122 4.727703 5.892806 34 H 4.684867 2.641758 1.925451 2.490656 3.034814 35 H 4.659266 2.757718 2.164063 1.094464 2.151425 36 H 7.965589 5.605494 5.841492 4.944116 5.710946 37 H 8.836346 6.577468 6.872982 6.320293 7.014783 38 H 10.449371 8.351783 8.606134 8.278895 8.827536 39 H 9.031829 7.174486 6.919852 7.059920 7.207082 40 H 7.100978 4.990139 4.576317 4.590879 4.797935 41 H 4.392405 3.862855 2.732501 3.840445 3.757393 42 H 5.333027 6.139608 5.431475 6.168910 6.103256 43 H 4.450204 5.054825 4.690714 5.112628 5.449399 44 H 2.654831 1.091862 2.191284 2.684095 4.146064 45 H 3.293334 1.092533 2.170737 2.847182 4.224128 46 H 6.175630 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699646 3.506522 2.169802 1.092244 48 H 5.800591 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211817 5.753250 10.334796 6.777228 27 C 4.871325 7.233311 6.581508 10.626099 7.424088 28 C 6.121984 8.517954 7.931629 11.975370 8.805235 29 C 6.565179 8.951708 8.557409 12.993809 9.577491 30 C 5.853057 8.155455 7.944942 12.765801 9.093026 31 C 4.509649 6.790824 6.584656 11.501691 7.752112 32 H 7.064426 8.521722 7.756489 10.193309 8.079543 33 H 5.514224 7.236775 7.077880 11.541427 8.081069 34 H 2.488368 4.249094 3.241472 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897612 6.990266 42 H 7.629180 10.017763 9.635473 14.022761 10.651787 43 H 6.494488 8.698515 8.632654 13.637798 9.852159 44 H 3.084743 4.701778 4.655394 9.624148 5.808393 45 H 2.638944 3.937065 3.487874 7.937743 4.365932 46 H 2.766976 4.825595 4.180553 8.536396 5.059801 47 H 2.708564 4.544182 4.408536 9.406410 5.572399 48 H 3.437493 5.731139 5.398193 10.209322 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121500 9.072823 7.945258 6.722276 27 C 8.779720 9.701893 9.458162 8.216739 7.113581 28 C 10.160797 11.087895 10.827324 9.568473 8.485934 29 C 10.891721 11.916409 11.784729 10.585185 9.424406 30 C 10.338803 11.457866 11.486553 10.383864 9.140115 31 C 8.975862 10.114287 10.197467 9.143244 7.870937 32 H 9.061024 9.637439 9.322254 8.368457 7.706166 33 H 9.089329 10.146004 10.312733 9.439440 8.297416 34 H 5.212454 6.096702 5.912684 4.755951 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799596 7.502379 6.498117 42 H 11.971387 12.987702 12.831032 11.612761 10.471563 43 H 11.046830 12.216712 12.331113 11.278593 10.004509 44 H 6.798341 7.973092 8.295013 7.509531 6.250694 45 H 5.389906 6.443344 6.649800 5.852741 4.671707 46 H 6.402903 7.386542 7.277228 6.131811 4.910136 47 H 6.747116 7.899004 8.071529 7.124623 5.824908 48 H 7.806618 8.904870 8.910320 7.801068 6.525428 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123559 5.023113 5.582639 6.192685 6.266726 33 H 3.349703 4.190894 4.594493 4.329912 3.505496 34 H 3.189673 3.605258 4.991237 5.874859 5.631662 35 H 2.730112 3.991126 4.939830 5.003103 4.067243 36 H 7.256178 8.303950 9.581464 9.978691 9.132866 37 H 8.384243 9.227664 10.590392 11.205995 10.530956 38 H 10.109960 10.736320 12.122935 12.919471 12.413288 39 H 8.162552 8.251724 9.556351 10.668230 10.607056 40 H 5.880370 6.153292 7.509240 8.503336 8.314526 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886483 4.169333 5.142515 5.207101 4.245517 45 H 3.452359 4.429750 5.663904 6.125357 5.460620 46 H 3.366953 3.676535 4.786202 5.527837 5.329524 47 H 4.011891 4.693169 5.619034 5.980390 5.465026 48 H 2.673081 3.129209 3.896202 4.276420 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757225 0.000000 33 H 2.927156 4.162106 0.000000 34 H 4.428814 5.343010 5.237539 0.000000 35 H 2.810147 7.019526 4.429965 3.502281 0.000000 36 H 7.772062 9.374210 8.074692 5.289966 5.190199 37 H 9.150692 9.537923 9.184115 5.763886 6.831059 38 H 11.055700 10.491227 10.973452 7.134440 8.952000 39 H 9.438472 8.343325 9.794099 5.010615 8.070082 40 H 7.100613 7.114123 7.731239 2.713404 5.607696 41 H 3.368978 4.895049 4.883800 3.168808 4.475502 42 H 3.388161 6.865696 5.095634 6.928739 6.007456 43 H 2.136758 6.983735 3.771922 6.552546 4.550461 44 H 2.965232 5.171316 2.556056 3.554724 2.462534 45 H 4.145812 4.707149 3.725302 2.417710 3.245382 46 H 4.338607 7.418165 6.386860 2.590282 3.061165 47 H 4.487548 8.573831 6.703906 3.866605 2.511860 48 H 3.169498 7.583623 5.752463 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234426 7.432139 5.485978 42 H 11.039989 12.288497 13.995236 11.657794 9.532400 43 H 9.621751 11.153641 13.138337 11.556381 9.225887 44 H 5.560156 6.821099 8.793616 8.039176 5.806133 45 H 4.832512 5.591487 7.306737 6.366939 4.284130 46 H 5.849700 6.833034 8.404944 6.367750 4.052720 47 H 5.452446 6.920022 8.816344 7.554671 5.195018 48 H 6.739087 8.085733 9.890801 8.069287 5.696026 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632111 6.216054 4.705942 0.000000 45 H 4.472213 7.182799 6.133118 1.771176 0.000000 46 H 3.471083 6.488718 6.182404 4.678389 4.365540 47 H 4.830410 6.896399 6.074000 4.789835 4.920345 48 H 3.436944 5.176186 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8170873138 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000004 0.000002 -0.000001 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2261 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 224. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 2257 2125. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000715 0.000000542 0.000001877 2 9 -0.000000929 0.000000670 0.000001391 3 9 -0.000003004 0.000000022 -0.000001235 4 8 -0.000000636 -0.000000001 -0.000000638 5 7 0.000000553 0.000000050 -0.000000274 6 7 0.000000213 -0.000000352 -0.000001005 7 7 0.000000065 0.000000027 -0.000000778 8 7 0.000000327 0.000000065 0.000000405 9 7 0.000003072 -0.000001229 -0.000002296 10 6 0.000000268 -0.000000738 -0.000001194 11 6 -0.000000186 -0.000000359 -0.000000155 12 6 0.000000261 0.000000036 0.000000336 13 6 -0.000000554 0.000000276 0.000000221 14 6 -0.000000757 0.000000263 0.000000942 15 6 -0.000001433 0.000000530 0.000000837 16 6 0.000000138 0.000000267 0.000000979 17 6 0.000001342 0.000000191 0.000001410 18 6 0.000001160 0.000000081 0.000000583 19 6 0.000002657 -0.000000827 -0.000001804 20 6 0.000001528 -0.000000212 -0.000000019 21 6 0.000002288 -0.000000254 0.000000146 22 6 0.000002742 -0.000000553 -0.000000401 23 6 0.000002328 -0.000000762 -0.000001201 24 6 0.000001579 -0.000000695 -0.000001365 25 6 0.000001147 -0.000000410 -0.000000804 26 6 -0.000001336 0.000000223 0.000000242 27 6 -0.000001949 0.000000172 -0.000000382 28 6 -0.000002684 0.000000218 -0.000000385 29 6 -0.000002723 0.000000435 0.000000057 30 6 -0.000002264 0.000000586 0.000000854 31 6 -0.000001526 0.000000439 0.000000858 32 1 0.000000410 -0.000000641 -0.000001883 33 1 -0.000000112 0.000000252 0.000000549 34 1 -0.000000305 -0.000000062 -0.000000491 35 1 -0.000000645 0.000000513 0.000001518 36 1 0.000001844 0.000000280 0.000001713 37 1 0.000002610 -0.000000139 0.000000735 38 1 0.000003284 -0.000000553 -0.000000305 39 1 0.000001242 -0.000000812 -0.000001982 40 1 0.000000566 -0.000000394 -0.000000917 41 1 -0.000001816 -0.000000075 -0.000001003 42 1 -0.000003293 0.000000496 0.000000068 43 1 -0.000002282 0.000000741 0.000001282 44 1 0.000000335 0.000000253 0.000000913 45 1 0.000000700 -0.000000009 0.000000173 46 1 -0.000001451 0.000000284 0.000000269 47 1 -0.000001468 0.000000632 0.000001315 48 1 -0.000002020 0.000000534 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003293 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000207 RMS 0.000000048 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 69 DE= -1.14D-11 DEPred=-3.23D-12 R= 3.52D+00 Trust test= 3.52D+00 RLast= 4.39D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00229 0.00338 0.00380 0.00578 Eigenvalues --- 0.00806 0.00835 0.00957 0.01239 0.01610 Eigenvalues --- 0.01695 0.01825 0.01929 0.02017 0.02046 Eigenvalues --- 0.02094 0.02114 0.02123 0.02128 0.02155 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02226 Eigenvalues --- 0.02236 0.02244 0.02263 0.02282 0.02371 Eigenvalues --- 0.02432 0.02510 0.03649 0.04401 0.04588 Eigenvalues --- 0.04990 0.05100 0.05384 0.05454 0.05571 Eigenvalues --- 0.05628 0.05881 0.06379 0.06940 0.07088 Eigenvalues --- 0.08219 0.08372 0.08759 0.09588 0.12386 Eigenvalues --- 0.14851 0.15404 0.15626 0.15759 0.15935 Eigenvalues --- 0.15988 0.15997 0.16000 0.16009 0.16031 Eigenvalues --- 0.16045 0.16062 0.16131 0.16566 0.18133 Eigenvalues --- 0.18468 0.19404 0.20401 0.22038 0.22250 Eigenvalues --- 0.22855 0.22985 0.23481 0.23745 0.23792 Eigenvalues --- 0.24282 0.24513 0.24878 0.24977 0.25147 Eigenvalues --- 0.25213 0.25408 0.25641 0.26272 0.26394 Eigenvalues --- 0.29001 0.29803 0.29888 0.30948 0.32765 Eigenvalues --- 0.33346 0.33672 0.34451 0.34514 0.34544 Eigenvalues --- 0.34652 0.34810 0.35036 0.35269 0.35393 Eigenvalues --- 0.35429 0.35457 0.35488 0.35521 0.35641 Eigenvalues --- 0.35800 0.35956 0.36351 0.36774 0.37714 Eigenvalues --- 0.39058 0.41125 0.41496 0.41943 0.42317 Eigenvalues --- 0.43128 0.45052 0.45234 0.45723 0.46138 Eigenvalues --- 0.46405 0.46696 0.46916 0.47112 0.47652 Eigenvalues --- 0.48009 0.48717 0.48987 0.50873 0.51588 Eigenvalues --- 0.52181 0.53292 0.54407 0.55363 0.58361 Eigenvalues --- 0.62669 0.67404 1.23067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.55365290D-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= 1.68882799D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 -0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 -0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 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-3.13980 0.00000 0.00000 -0.00000 -0.00000 -3.13980 D30 1.22664 -0.00000 0.00000 -0.00001 -0.00001 1.22663 D31 -2.94483 -0.00000 0.00000 -0.00001 -0.00001 -2.94484 D32 -0.82571 0.00000 0.00000 -0.00001 -0.00001 -0.82572 D33 -2.95253 -0.00000 0.00000 -0.00001 -0.00001 -2.95254 D34 -0.84082 -0.00000 0.00000 -0.00001 -0.00001 -0.84083 D35 1.27830 0.00000 0.00000 -0.00001 -0.00001 1.27829 D36 -0.87182 -0.00000 0.00000 -0.00001 -0.00001 -0.87183 D37 1.23989 -0.00000 0.00000 -0.00001 -0.00001 1.23988 D38 -2.92417 0.00000 0.00000 -0.00001 -0.00001 -2.92418 D39 -0.99558 0.00000 0.00000 -0.00000 -0.00000 -0.99559 D40 1.14385 -0.00000 0.00000 -0.00000 -0.00000 1.14384 D41 -3.08138 0.00000 0.00000 -0.00000 -0.00000 -3.08139 D42 -3.10110 -0.00000 0.00000 -0.00000 -0.00000 -3.10111 D43 -0.96167 -0.00000 0.00000 -0.00000 -0.00000 -0.96168 D44 1.09628 -0.00000 0.00000 -0.00000 -0.00000 1.09628 D45 1.06216 -0.00000 0.00000 -0.00000 -0.00000 1.06216 D46 -3.08160 -0.00000 0.00000 -0.00000 -0.00000 -3.08160 D47 -1.02364 -0.00000 0.00000 -0.00000 -0.00000 -1.02365 D48 0.02180 -0.00000 0.00000 -0.00000 -0.00000 0.02179 D49 -3.09559 0.00000 0.00000 -0.00000 -0.00000 -3.09559 D50 2.10546 -0.00000 0.00000 -0.00001 -0.00001 2.10546 D51 -1.01192 -0.00000 0.00000 -0.00000 -0.00000 -1.01192 D52 -2.07331 0.00000 0.00000 -0.00000 -0.00000 -2.07331 D53 1.09249 0.00000 0.00000 0.00000 0.00000 1.09249 D54 1.02183 0.00000 0.00000 0.00000 0.00000 1.02183 D55 3.11825 0.00000 0.00000 0.00000 0.00000 3.11825 D56 -1.07084 0.00000 0.00000 -0.00000 -0.00000 -1.07084 D57 -1.11843 -0.00000 0.00000 -0.00000 -0.00000 -1.11843 D58 0.97799 -0.00000 0.00000 -0.00000 -0.00000 0.97799 D59 3.07208 -0.00000 0.00000 -0.00000 -0.00000 3.07208 D60 3.09262 0.00000 0.00000 -0.00000 -0.00000 3.09262 D61 -1.09415 0.00000 0.00000 -0.00000 -0.00000 -1.09415 D62 0.99994 0.00000 0.00000 -0.00000 -0.00000 0.99994 D63 2.28001 0.00000 0.00000 0.00001 0.00001 2.28002 D64 -0.86684 0.00000 0.00000 0.00001 0.00001 -0.86683 D65 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0.00000 -0.00000 -0.00000 0.00274 D84 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12768 D88 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D89 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D90 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D91 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D92 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D93 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D96 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D97 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13549 -0.00000 0.00000 0.00000 0.00000 -3.13549 D99 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12453 -0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11499 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.527685D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890930 8.120036 6.735564 2 9 0 -1.792292 10.948072 2.995950 3 9 0 2.395537 9.331948 -0.055776 4 8 0 1.184356 8.321259 4.471353 5 7 0 1.088260 11.290214 4.951495 6 7 0 2.380359 11.058404 5.302352 7 7 0 2.202687 12.983956 4.100520 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545373 3.962401 12.095252 10 6 0 2.996091 12.105569 4.768836 11 6 0 1.008430 12.429720 4.233429 12 6 0 0.044440 10.326075 5.219835 13 6 0 0.057018 9.133087 4.227818 14 6 0 -1.258199 8.307036 4.409635 15 6 0 -1.273059 7.083619 3.494301 16 6 0 -1.414262 7.885436 5.841031 17 6 0 -2.157947 7.390881 8.100522 18 6 0 -0.863408 7.021894 7.818244 19 6 0 2.793427 4.484337 11.367637 20 6 0 0.071503 6.373065 8.738634 21 6 0 -0.238777 6.213862 10.098964 22 6 0 0.646700 5.595316 10.963373 23 6 0 1.877535 5.119699 10.482013 24 6 0 2.200568 5.275796 9.125387 25 6 0 1.305191 5.895246 8.269616 26 6 0 0.174635 9.632802 2.797732 27 6 0 1.247080 9.243680 1.993661 28 6 0 1.349122 9.725641 0.697485 29 6 0 0.418741 10.595251 0.149050 30 6 0 -0.651660 10.995789 0.941798 31 6 0 -0.751204 10.512506 2.236058 32 1 0 4.063585 12.240946 4.877327 33 1 0 0.069814 12.810137 3.853148 34 1 0 1.018965 7.872691 5.320254 35 1 0 -2.098636 8.958667 4.150992 36 1 0 -2.715101 7.262410 9.017288 37 1 0 -1.179706 6.586947 10.490855 38 1 0 0.397447 5.479960 12.012700 39 1 0 3.150571 4.908568 8.751945 40 1 0 1.553074 6.010474 7.220104 41 1 0 1.996147 8.568488 2.387284 42 1 0 0.533566 10.950598 -0.868307 43 1 0 -1.405626 11.680479 0.570733 44 1 0 -0.909613 10.855338 5.177131 45 1 0 0.183248 9.948513 6.235614 46 1 0 -0.412627 6.443317 3.702532 47 1 0 -2.183888 6.499850 3.644638 48 1 0 -1.230632 7.386450 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815549 0.000000 3 F 8.691247 5.427965 0.000000 4 O 4.666380 4.235256 4.794095 0.000000 5 N 5.391372 3.498399 5.533222 3.009064 0.000000 6 N 6.202789 4.768928 5.629424 3.100474 1.358807 7 N 7.519715 4.617873 5.536168 4.786988 2.198833 8 N 2.566754 5.244445 7.459632 2.825756 4.557568 9 N 9.350838 12.652571 13.334227 9.093837 10.524614 10 C 7.376281 5.235603 5.597368 4.206172 2.082784 11 C 6.327643 3.401570 5.469693 4.119103 1.349246 12 C 3.972461 2.950615 5.860718 2.424649 1.446074 13 C 4.000683 2.869080 4.884403 1.410413 2.498072 14 C 2.847934 3.042832 5.860045 2.443377 3.833906 15 C 3.767951 3.930897 5.578227 2.919807 5.039314 16 C 1.742348 4.197276 7.167935 2.969642 4.318148 17 C 1.712320 6.232493 9.540816 5.020704 5.971519 18 C 2.547344 6.287465 8.829341 4.133203 5.499620 19 C 8.184517 11.527958 12.415796 8.054179 9.507598 20 C 3.979975 7.575146 9.565447 4.821161 6.289243 21 C 4.688269 8.676344 10.944442 6.175470 7.350293 22 C 6.063283 9.903560 11.766158 7.061597 8.292738 23 C 6.765808 10.172448 11.360297 6.845328 8.323751 24 C 6.302722 9.256762 10.039130 5.653986 7.404852 25 C 4.991036 7.933285 9.072592 4.508541 6.337402 26 C 5.214660 2.374453 3.628419 2.353867 2.867128 27 C 6.393071 3.625923 2.350944 2.644570 3.600320 28 C 7.550789 4.079921 1.348103 4.030077 4.540103 29 C 7.775782 3.621876 2.354912 4.943633 4.898439 30 C 6.844853 2.350077 3.612331 4.793937 4.380831 31 C 5.527016 1.360522 4.067947 3.680286 3.370765 32 H 8.294590 6.285093 5.964911 4.880443 3.124412 33 H 6.250710 2.769389 5.725947 4.666305 2.133955 34 H 4.165521 4.771113 5.738125 0.974269 3.438059 35 H 2.830379 2.320711 6.167157 3.359607 4.029047 36 H 2.443911 7.119845 10.617067 6.082142 6.871640 37 H 4.402370 8.693001 11.469473 6.695598 7.612417 38 H 6.755116 10.770189 12.824908 8.097167 9.170435 39 H 7.132956 9.697370 9.884954 5.816866 7.708564 40 H 4.943097 7.308545 8.042410 3.609891 5.765266 41 H 6.556842 4.514993 2.590545 2.250215 3.848016 42 H 8.806708 4.510222 2.597532 5.987397 5.856032 43 H 7.272416 2.562735 4.511869 5.762570 5.055972 44 H 3.719706 2.354840 6.374014 3.362200 2.057068 45 H 3.611628 3.923940 6.697460 2.600536 2.065955 46 H 4.260594 4.763985 5.509523 2.582268 5.225417 47 H 3.560721 4.512296 6.533374 3.917404 5.946630 48 H 4.658806 3.647500 4.815338 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866057 6.726683 0.000000 9 N 9.892118 12.128767 7.632263 0.000000 10 C 1.326771 1.359301 6.173297 10.967646 0.000000 11 C 2.214789 1.323288 5.804151 11.829616 2.083874 12 C 2.449414 3.602114 3.330340 10.001211 3.475952 13 C 3.203026 4.410135 2.984047 10.039976 4.215033 14 C 4.648233 5.826393 2.474176 10.050814 5.714619 15 C 5.693454 6.874757 3.148317 10.340969 6.713424 16 C 4.975645 6.488960 1.307299 8.894013 6.197608 17 C 6.471221 8.142336 2.311242 7.761456 7.739027 18 C 5.757182 7.666068 1.378988 6.862262 7.073781 19 C 8.954142 11.198369 6.480441 1.169301 10.083076 20 C 6.252300 8.352121 2.458021 5.398700 7.561357 21 C 7.303215 9.368898 3.740277 4.834670 8.578278 22 C 8.055933 10.203521 4.881412 3.514238 9.288451 23 C 7.896197 10.132902 5.088923 2.592983 9.093621 24 C 6.934441 9.201360 4.239310 3.514769 8.139914 25 C 6.051350 8.272646 2.855867 4.836299 7.326849 26 C 3.629143 4.128012 4.443361 11.399965 4.237976 27 C 3.940174 4.397920 5.220551 11.628250 4.353280 28 C 4.903519 4.788093 6.568935 12.959458 4.995245 29 C 5.533441 4.949998 7.231950 14.017213 5.501474 30 C 5.311449 4.698684 6.697932 13.837744 5.402215 31 C 4.416656 4.278989 5.365579 12.592385 4.795314 32 H 2.100548 2.149055 6.898303 10.995512 1.081499 33 H 3.241508 2.154194 6.142951 12.581502 3.146108 34 H 3.464460 5.386463 1.996142 8.220322 4.704291 35 H 5.078968 5.891254 3.324517 10.951199 6.020047 36 H 7.360301 9.005295 3.354861 7.717348 8.609486 37 H 7.719362 9.653947 4.089531 5.638147 8.979642 38 H 8.948729 11.053119 5.843913 3.495602 10.155058 39 H 7.093194 9.367291 4.875041 3.496970 8.227141 40 H 5.462945 7.667024 2.496226 5.650745 6.726158 41 H 3.852910 4.740695 4.980472 10.856370 4.379797 42 H 6.441994 5.622255 8.306460 15.031957 6.259023 43 H 6.091706 5.213288 7.450954 14.727378 6.097532 44 H 3.298611 3.921290 3.823453 10.734052 4.121202 45 H 2.632514 4.225006 2.736142 9.026226 3.836198 46 H 5.626652 7.055368 2.955867 9.605126 6.694585 47 H 6.660388 7.841778 3.453153 10.520264 7.714926 48 H 5.889608 6.772060 4.155998 11.298826 6.748031 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431181 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859377 3.902152 2.550975 1.528008 0.000000 16 C 5.394843 2.910397 2.514708 1.500333 2.483947 17 C 7.097200 4.665215 4.789488 3.907882 4.700502 18 C 6.752722 4.300411 4.265616 3.664160 4.343744 19 C 10.826460 8.915060 8.948509 8.913052 9.234825 20 C 7.606430 5.292350 5.288232 4.924285 5.460381 21 C 8.636950 6.387206 6.563515 6.147281 6.741498 22 C 9.598545 7.465321 7.630940 7.343946 7.854143 23 C 9.655907 7.626080 7.650916 7.540936 7.912733 24 C 8.748204 6.738512 6.592396 6.587094 6.858822 25 C 7.686236 5.524754 5.327071 5.223711 5.555470 26 C 3.252566 2.522729 1.519439 2.531581 3.013198 27 C 3.901841 3.609172 2.533759 3.604255 3.642648 28 C 4.464416 4.744931 3.805772 4.752959 4.655995 29 C 4.516100 5.091701 4.348001 5.118655 5.136579 30 C 3.955615 4.385735 3.843151 4.429805 4.712375 31 C 3.280474 3.093660 2.554042 3.137767 3.689550 32 H 3.127973 4.465150 5.112067 6.634438 7.549209 33 H 1.081818 2.835320 3.696111 4.727706 5.892799 34 H 4.684849 2.641756 1.925449 2.490654 3.034816 35 H 4.659277 2.757717 2.164063 1.094464 2.151424 36 H 7.965619 5.605512 5.841499 4.944116 5.710941 37 H 8.836363 6.577481 6.872987 6.320293 7.014782 38 H 10.449379 8.351793 8.606138 8.278896 8.827538 39 H 9.031804 7.174485 6.919852 7.059923 7.207092 40 H 7.100956 4.990137 4.576317 4.590882 4.797946 41 H 4.392373 3.862851 2.732500 3.840446 3.757396 42 H 5.333011 6.139605 5.431476 6.168914 6.103258 43 H 4.450211 5.054825 4.690715 5.112633 5.449398 44 H 2.654833 1.091861 2.191283 2.684102 4.146068 45 H 3.293335 1.092533 2.170737 2.847177 4.224127 46 H 6.175619 4.193677 2.780531 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800584 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229399 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269282 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153831 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753253 10.334797 6.777230 27 C 4.871327 7.233314 6.581509 10.626097 7.424087 28 C 6.121986 8.517958 7.931630 11.975367 8.805235 29 C 6.565184 8.951716 8.557413 12.993809 9.577493 30 C 5.853063 8.155464 7.944948 12.765803 9.093030 31 C 4.509654 6.790834 6.584662 11.501694 7.752117 32 H 7.064418 8.521712 7.756466 10.193252 8.079507 33 H 5.514239 7.236812 7.077899 11.541427 8.081081 34 H 2.488365 4.249095 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601947 2.938323 37 H 4.833420 2.704987 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178420 5.896321 4.631411 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901613 7.161309 6.329639 9.897609 6.990263 42 H 7.629185 10.017770 9.635477 14.022760 10.651789 43 H 6.494495 8.698527 8.632661 13.637802 9.852165 44 H 3.084761 4.701810 4.655417 9.624163 5.808413 45 H 2.638943 3.937075 3.487880 7.937751 4.365939 46 H 2.766977 4.825592 4.180555 8.536405 5.059806 47 H 2.708563 4.544174 4.408536 9.406416 5.572401 48 H 3.437493 5.731135 5.398194 10.209329 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072673 9.121504 9.072824 7.945258 6.722277 27 C 8.779721 9.701894 9.458161 8.216736 7.113579 28 C 10.160798 11.087896 10.827323 9.568470 8.485931 29 C 10.891725 11.916412 11.784730 10.585184 9.424406 30 C 10.338810 11.457871 11.486556 10.383865 9.140116 31 C 8.975869 10.114293 10.197471 9.143246 7.870939 32 H 9.060991 9.637398 9.322203 8.368403 7.706119 33 H 9.089350 10.146020 10.312736 9.439434 8.297413 34 H 5.212456 6.096705 5.912687 4.755953 3.562436 35 H 6.809654 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275313 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367147 9.176603 8.799593 7.502375 6.498113 42 H 11.971391 12.987705 12.831032 11.612759 10.471563 43 H 11.046838 12.216719 12.331117 11.278595 10.004512 44 H 6.798364 7.973113 8.295030 7.509543 6.250707 45 H 5.389916 6.443354 6.649808 5.852747 4.671712 46 H 6.402907 7.386548 7.277236 6.131822 4.910146 47 H 6.747115 7.899005 8.071534 7.124631 5.824916 48 H 7.806620 8.904874 8.910327 7.801077 6.525436 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123579 5.023130 5.582665 6.192722 6.266765 33 H 3.349678 4.190854 4.594447 4.329874 3.505473 34 H 3.189671 3.605255 4.991235 5.874857 5.631661 35 H 2.730116 3.991131 4.939838 5.003112 4.067251 36 H 7.256185 8.303954 9.581469 9.978699 9.132878 37 H 8.384248 9.227666 10.590395 11.206001 10.530964 38 H 10.109964 10.736321 12.122936 12.919475 12.413294 39 H 8.162551 8.251720 9.556346 10.668227 10.607055 40 H 5.880369 6.153289 7.509236 8.503334 8.314526 41 H 2.149217 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886474 4.169322 5.142502 5.207088 4.245505 45 H 3.452359 4.429751 5.663904 6.125356 5.460618 46 H 3.366951 3.676534 4.786201 5.527835 5.329521 47 H 4.011891 4.693172 5.619039 5.980394 5.465028 48 H 2.673080 3.129215 3.896207 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757256 0.000000 33 H 2.927141 4.162106 0.000000 34 H 4.428813 5.342991 5.237524 0.000000 35 H 2.810154 7.019536 4.429978 3.502278 0.000000 36 H 7.772073 9.374203 8.074737 5.289967 5.190198 37 H 9.150700 9.537898 9.184146 5.763888 6.831058 38 H 11.055707 10.491189 10.973474 7.134443 8.951999 39 H 9.438473 8.343262 9.794083 5.010616 8.070083 40 H 7.100614 7.114074 7.731227 2.713403 5.607698 41 H 3.368978 4.895055 4.883758 3.168806 4.475506 42 H 3.388161 6.865737 5.095595 6.928738 6.007465 43 H 2.136758 6.983778 3.771909 6.552545 4.550470 44 H 2.965222 5.171314 2.556061 3.554727 2.462539 45 H 4.145811 4.707144 3.725306 2.417715 3.245372 46 H 4.338604 7.418161 6.386848 2.590287 3.061165 47 H 4.487548 8.573833 6.703906 3.866606 2.511860 48 H 3.169495 7.583636 5.752449 3.683033 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234426 7.432134 5.485973 42 H 11.039998 12.288503 13.995240 11.657791 9.532398 43 H 9.621765 11.153651 13.138345 11.556381 9.225888 44 H 5.560191 6.821127 8.793640 8.039184 5.806142 45 H 4.832524 5.591497 7.306748 6.366944 4.284133 46 H 5.849696 6.833035 8.404949 6.367763 4.052733 47 H 5.452436 6.920018 8.816344 7.554682 5.195030 48 H 6.739082 8.085732 9.890803 8.069298 5.696037 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632102 6.216041 4.705932 0.000000 45 H 4.472216 7.182798 6.133116 1.771176 0.000000 46 H 3.471083 6.488715 6.182401 4.678394 4.365544 47 H 4.830413 6.896403 6.074002 4.789842 4.920342 48 H 3.436951 5.176189 4.688479 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8166655265 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000007 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1657. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2612 492. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1657. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2931 2731. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000631 0.000000494 0.000001858 2 9 -0.000001089 0.000000546 0.000001551 3 9 -0.000003241 0.000000111 -0.000001065 4 8 -0.000000648 -0.000000195 -0.000000343 5 7 -0.000000001 -0.000000282 -0.000000124 6 7 0.000000471 -0.000000383 -0.000001043 7 7 0.000000007 -0.000000486 -0.000000760 8 7 0.000000464 0.000000068 0.000000333 9 7 0.000003068 -0.000001113 -0.000002235 10 6 0.000000372 -0.000000210 -0.000001290 11 6 0.000000167 0.000000289 0.000000047 12 6 0.000000131 0.000000161 0.000000299 13 6 -0.000000629 0.000000053 0.000000198 14 6 -0.000000593 0.000000528 0.000000895 15 6 -0.000001457 0.000000418 0.000000833 16 6 0.000000081 0.000000348 0.000001010 17 6 0.000001352 0.000000331 0.000001377 18 6 0.000001082 -0.000000011 0.000000548 19 6 0.000002705 -0.000001088 -0.000001888 20 6 0.000001525 -0.000000238 -0.000000033 21 6 0.000002320 -0.000000304 0.000000183 22 6 0.000002674 -0.000000486 -0.000000479 23 6 0.000002369 -0.000000687 -0.000001145 24 6 0.000001495 -0.000000627 -0.000001361 25 6 0.000001197 -0.000000452 -0.000000791 26 6 -0.000001401 0.000000290 0.000000105 27 6 -0.000001927 0.000000043 -0.000000565 28 6 -0.000002450 0.000000153 -0.000000618 29 6 -0.000002793 0.000000441 0.000000174 30 6 -0.000002168 0.000000555 0.000000742 31 6 -0.000001471 0.000000480 0.000000741 32 1 0.000000354 -0.000000688 -0.000001930 33 1 -0.000000117 0.000000113 0.000000495 34 1 -0.000000076 -0.000000172 -0.000000443 35 1 -0.000000742 0.000000664 0.000001429 36 1 0.000001879 0.000000302 0.000001701 37 1 0.000002608 -0.000000111 0.000000735 38 1 0.000003307 -0.000000559 -0.000000282 39 1 0.000001262 -0.000000816 -0.000001966 40 1 0.000000548 -0.000000363 -0.000000952 41 1 -0.000001811 -0.000000041 -0.000000972 42 1 -0.000003273 0.000000481 0.000000093 43 1 -0.000002300 0.000000745 0.000001307 44 1 0.000000235 0.000000261 0.000000972 45 1 0.000000772 -0.000000071 0.000000236 46 1 -0.000001435 0.000000304 0.000000269 47 1 -0.000001460 0.000000637 0.000001333 48 1 -0.000001993 0.000000566 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000057 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 70 DE= 1.05D-11 DEPred=-5.53D-12 R=-1.89D+00 Trust test=-1.89D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00243 0.00343 0.00380 0.00583 Eigenvalues --- 0.00806 0.00838 0.00955 0.01242 0.01613 Eigenvalues --- 0.01696 0.01825 0.01930 0.02008 0.02046 Eigenvalues --- 0.02081 0.02113 0.02122 0.02128 0.02149 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02226 Eigenvalues --- 0.02235 0.02244 0.02263 0.02282 0.02359 Eigenvalues --- 0.02432 0.02507 0.03635 0.04389 0.04587 Eigenvalues --- 0.04988 0.05102 0.05374 0.05428 0.05572 Eigenvalues --- 0.05626 0.05881 0.06363 0.06945 0.07098 Eigenvalues --- 0.08205 0.08389 0.08738 0.09582 0.12420 Eigenvalues --- 0.14867 0.15382 0.15617 0.15765 0.15935 Eigenvalues --- 0.15989 0.15997 0.16000 0.16009 0.16031 Eigenvalues --- 0.16043 0.16061 0.16132 0.16553 0.18177 Eigenvalues --- 0.18538 0.19414 0.20408 0.22039 0.22237 Eigenvalues --- 0.22855 0.22966 0.23477 0.23740 0.23793 Eigenvalues --- 0.24255 0.24510 0.24839 0.24974 0.25106 Eigenvalues --- 0.25208 0.25411 0.25646 0.26270 0.26389 Eigenvalues --- 0.28963 0.29797 0.29894 0.30934 0.32776 Eigenvalues --- 0.33366 0.33678 0.34450 0.34515 0.34545 Eigenvalues --- 0.34651 0.34818 0.35041 0.35270 0.35394 Eigenvalues --- 0.35431 0.35457 0.35488 0.35521 0.35635 Eigenvalues --- 0.35805 0.35956 0.36351 0.36772 0.37690 Eigenvalues --- 0.39054 0.41192 0.41502 0.41922 0.42318 Eigenvalues --- 0.43125 0.45062 0.45243 0.45738 0.46080 Eigenvalues --- 0.46379 0.46697 0.46917 0.47109 0.47651 Eigenvalues --- 0.48007 0.48723 0.48948 0.50867 0.51594 Eigenvalues --- 0.52173 0.53296 0.54405 0.55360 0.58366 Eigenvalues --- 0.62665 0.67392 1.23108 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-4.06025197D-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= 1.63354721D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001894 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92784 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 -0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10104 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 -0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 -0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00001 0.00001 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95885 D8 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01254 D11 -3.13623 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0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000105 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.163188D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890920 8.120059 6.735566 2 9 0 -1.792280 10.948069 2.995960 3 9 0 2.395537 9.331940 -0.055781 4 8 0 1.184366 8.321252 4.471355 5 7 0 1.088254 11.290220 4.951495 6 7 0 2.380363 11.058415 5.302317 7 7 0 2.202647 12.983985 4.100520 8 7 0 -0.465263 7.306574 6.529039 9 7 0 3.545358 3.962384 12.095253 10 6 0 2.996075 12.105595 4.768805 11 6 0 1.008398 12.429738 4.233450 12 6 0 0.044449 10.326068 5.219841 13 6 0 0.057029 9.133082 4.227820 14 6 0 -1.258190 8.307034 4.409633 15 6 0 -1.273048 7.083614 3.494302 16 6 0 -1.414257 7.885438 5.841029 17 6 0 -2.157940 7.390904 8.100526 18 6 0 -0.863406 7.021899 7.818245 19 6 0 2.793415 4.484320 11.367635 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238778 6.213868 10.098965 22 6 0 0.646697 5.595317 10.963374 23 6 0 1.877526 5.119688 10.482012 24 6 0 2.200557 5.275778 9.125385 25 6 0 1.305184 5.895233 8.269614 26 6 0 0.174646 9.632799 2.797734 27 6 0 1.247087 9.243674 1.993660 28 6 0 1.349125 9.725636 0.697483 29 6 0 0.418745 10.595248 0.149053 30 6 0 -0.651653 10.995788 0.941803 31 6 0 -0.751193 10.512505 2.236063 32 1 0 4.063570 12.240978 4.877272 33 1 0 0.069771 12.810150 3.853193 34 1 0 1.018974 7.872681 5.320254 35 1 0 -2.098625 8.958665 4.150985 36 1 0 -2.715092 7.262445 9.017295 37 1 0 -1.179702 6.586963 10.490858 38 1 0 0.397446 5.479966 12.012702 39 1 0 3.150556 4.908541 8.751942 40 1 0 1.553065 6.010456 7.220101 41 1 0 1.996153 8.568481 2.387281 42 1 0 0.533567 10.950595 -0.868305 43 1 0 -1.405620 11.680479 0.570741 44 1 0 -0.909611 10.855321 5.177150 45 1 0 0.183272 9.948502 6.235617 46 1 0 -0.412618 6.443311 3.702538 47 1 0 -2.183879 6.499847 3.644637 48 1 0 -1.230616 7.386443 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815528 0.000000 3 F 8.691241 5.427965 0.000000 4 O 4.666378 4.235254 4.794099 0.000000 5 N 5.391350 3.498380 5.533233 3.009077 0.000000 6 N 6.202787 4.768901 5.629402 3.100479 1.358807 7 N 7.519685 4.617840 5.536197 4.787013 2.198833 8 N 2.566754 5.244436 7.459634 2.825758 4.557576 9 N 9.350839 12.652562 13.334236 9.093835 10.524630 10 C 7.376269 5.235569 5.597360 4.206188 2.082784 11 C 6.327606 3.401547 5.469736 4.119128 1.349246 12 C 3.972441 2.950611 5.860725 2.424650 1.446074 13 C 4.000676 2.869076 4.884404 1.410413 2.498075 14 C 2.847935 3.042826 5.860040 2.443377 3.833904 15 C 3.767960 3.930898 5.578223 2.919805 5.039315 16 C 1.742348 4.197265 7.167934 2.969643 4.318145 17 C 1.712321 6.232474 9.540813 5.020701 5.971502 18 C 2.547344 6.287452 8.829342 4.133202 5.499619 19 C 8.184518 11.527949 12.415803 8.054177 9.507613 20 C 3.979976 7.575134 9.565450 4.821159 6.289248 21 C 4.688270 8.676331 10.944444 6.175467 7.350294 22 C 6.063284 9.903547 11.766162 7.061594 8.292743 23 C 6.765809 10.172438 11.360303 6.845326 8.323764 24 C 6.302722 9.256754 10.039137 5.653985 7.404870 25 C 4.991036 7.933276 9.072598 4.508541 6.337418 26 C 5.214652 2.374453 3.628418 2.353869 2.867126 27 C 6.393065 3.625923 2.350944 2.644574 3.600329 28 C 7.550782 4.079922 1.348103 4.030081 4.540109 29 C 7.775770 3.621877 2.354912 4.943635 4.898437 30 C 6.844839 2.350077 3.612330 4.793938 4.380821 31 C 5.527002 1.360522 4.067947 3.680286 3.370753 32 H 8.294586 6.285056 5.964885 4.880455 3.124413 33 H 6.250658 2.769373 5.726012 4.666332 2.133955 34 H 4.165522 4.771112 5.738128 0.974269 3.438075 35 H 2.830380 2.320702 6.167148 3.359607 4.029040 36 H 2.443911 7.119823 10.617064 6.082138 6.871619 37 H 4.402371 8.692986 11.469473 6.695594 7.612411 38 H 6.755117 10.770176 12.824911 8.097163 9.170437 39 H 7.132956 9.697364 9.884963 5.816866 7.708588 40 H 4.943096 7.308538 8.042418 3.609892 5.765287 41 H 6.556840 4.514992 2.590546 2.250219 3.848031 42 H 8.806696 4.510223 2.597531 5.987399 5.856030 43 H 7.272398 2.562736 4.511868 5.762571 5.055958 44 H 3.719664 2.354846 6.374030 3.362200 2.057067 45 H 3.611621 3.923942 6.697459 2.600529 2.065956 46 H 4.260601 4.763986 5.509525 2.582266 5.225422 47 H 3.560736 4.512295 6.533367 3.917403 5.946630 48 H 4.658814 3.647507 4.815328 3.288235 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866081 6.726696 0.000000 9 N 9.892161 12.128805 7.632262 0.000000 10 C 1.326771 1.359301 6.173320 10.967700 0.000000 11 C 2.214789 1.323288 5.804155 11.829632 2.083874 12 C 2.449415 3.602114 3.330337 10.001207 3.475953 13 C 3.203020 4.410140 2.984046 10.039974 4.215031 14 C 4.648232 5.826390 2.474174 10.050812 5.714617 15 C 5.693450 6.874761 3.148311 10.340962 6.713424 16 C 4.975655 6.488956 1.307299 8.894012 6.197614 17 C 6.471229 8.142317 2.311242 7.761457 7.739027 18 C 5.757204 7.666070 1.378988 6.862262 7.073800 19 C 8.954184 11.198404 6.480441 1.169301 10.083128 20 C 6.252331 8.352135 2.458021 5.398700 7.561388 21 C 7.303244 9.368905 3.740277 4.834670 8.578306 22 C 8.055967 10.203536 4.881411 3.514237 9.288486 23 C 7.896237 10.132932 5.088922 2.592983 9.093667 24 C 6.934484 9.201398 4.239309 3.514771 8.139966 25 C 6.051390 8.272678 2.855865 4.836300 7.326894 26 C 3.629120 4.128013 4.443360 11.399964 4.237960 27 C 3.940154 4.397941 5.220552 11.628253 4.353273 28 C 4.903494 4.788110 6.568935 12.959463 4.995229 29 C 5.533409 4.949997 7.231948 14.017215 5.501445 30 C 5.311415 4.698665 6.697928 13.837743 5.402179 31 C 4.416626 4.278971 5.365575 12.592382 4.795283 32 H 2.100548 2.149055 6.898333 10.995586 1.081499 33 H 3.241508 2.154194 6.142945 12.581504 3.146108 34 H 3.464477 5.386488 1.996146 8.220320 4.704315 35 H 5.078962 5.891238 3.324518 10.951199 6.020036 36 H 7.360306 9.005268 3.354861 7.717349 8.609483 37 H 7.719385 9.653942 4.089532 5.638146 8.979660 38 H 8.948760 11.053129 5.843913 3.495600 10.155091 39 H 7.093241 9.367340 4.875039 3.496972 8.227201 40 H 5.462985 7.667062 2.496224 5.650747 6.726206 41 H 3.852899 4.740728 4.980476 10.856376 4.379803 42 H 6.441961 5.622253 8.306458 15.031960 6.258991 43 H 6.091670 5.213258 7.450949 14.727375 6.097489 44 H 3.298613 3.921288 3.823435 10.734034 4.121203 45 H 2.632521 4.225006 2.736142 9.026216 3.836203 46 H 5.626652 7.055382 2.955859 9.605115 6.694592 47 H 6.660387 7.841778 3.453147 10.520257 7.714926 48 H 5.889596 6.772062 4.155992 11.298817 6.748022 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431191 1.551606 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859383 3.902152 2.550975 1.528008 0.000000 16 C 5.394834 2.910390 2.514706 1.500332 2.483947 17 C 7.097170 4.665195 4.789481 3.907881 4.700507 18 C 6.752713 4.300399 4.265612 3.664159 4.343742 19 C 10.826474 8.915055 8.948506 8.913049 9.234816 20 C 7.606429 5.292341 5.288228 4.924284 5.460377 21 C 8.636941 6.387195 6.563510 6.147280 6.741495 22 C 9.598542 7.465311 7.630936 7.343945 7.854138 23 C 9.655917 7.626074 7.650913 7.540934 7.912725 24 C 8.748223 6.738509 6.592394 6.587091 6.858812 25 C 7.686251 5.524751 5.327069 5.223709 5.555460 26 C 3.252582 2.522732 1.519439 2.531579 3.013199 27 C 3.901876 3.609177 2.533760 3.604252 3.642645 28 C 4.464451 4.744936 3.805773 4.752955 4.655992 29 C 4.516121 5.091704 4.348000 5.118650 5.136577 30 C 3.955619 4.385737 3.843150 4.429799 4.712375 31 C 3.280472 3.093661 2.554041 3.137762 3.689551 32 H 3.127973 4.465151 5.112062 6.634436 7.549205 33 H 1.081818 2.835319 3.696125 4.727702 5.892808 34 H 4.684871 2.641759 1.925451 2.490657 3.034814 35 H 4.659264 2.757718 2.164063 1.094464 2.151425 36 H 7.965580 5.605489 5.841490 4.944116 5.710948 37 H 8.836343 6.577467 6.872982 6.320293 7.014783 38 H 10.449371 8.351782 8.606133 8.278895 8.827535 39 H 9.031833 7.174485 6.919852 7.059919 7.207080 40 H 7.100981 4.990137 4.576316 4.590878 4.797933 41 H 4.392414 3.862857 2.732501 3.840444 3.757393 42 H 5.333032 6.139608 5.431475 6.168908 6.103256 43 H 4.450203 5.054825 4.690714 5.112627 5.449399 44 H 2.654830 1.091862 2.191284 2.684093 4.146063 45 H 3.293333 1.092533 2.170736 2.847182 4.224128 46 H 6.175634 4.193675 2.780531 2.165280 1.092561 47 H 6.760246 4.699646 3.506522 2.169802 1.092244 48 H 5.800594 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153829 3.776089 2.485135 3.715271 1.403666 26 C 3.852211 6.211816 5.753250 10.334796 6.777227 27 C 4.871325 7.233310 6.581509 10.626100 7.424088 28 C 6.121983 8.517953 7.931629 11.975371 8.805235 29 C 6.565178 8.951706 8.557409 12.993810 9.577491 30 C 5.853055 8.155452 7.944940 12.765801 9.093025 31 C 4.509647 6.790821 6.584654 11.501690 7.752111 32 H 7.064428 8.521724 7.756495 10.193324 8.079552 33 H 5.514220 7.236765 7.077875 11.541427 8.081066 34 H 2.488369 4.249094 3.241472 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896322 4.631411 2.673830 3.409633 40 H 3.771259 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329642 9.897614 6.990267 42 H 7.629179 10.017761 9.635472 14.022762 10.651787 43 H 6.494486 8.698511 8.632652 13.637798 9.852158 44 H 3.084738 4.701769 4.655388 9.624145 5.808388 45 H 2.638944 3.937063 3.487872 7.937741 4.365930 46 H 2.766976 4.825596 4.180552 8.536393 5.059799 47 H 2.708564 4.544183 4.408536 9.406408 5.572398 48 H 3.437493 5.731140 5.398192 10.209319 6.506414 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121500 9.072822 7.945257 6.722276 27 C 8.779721 9.701894 9.458163 8.216739 7.113581 28 C 10.160798 11.087896 10.827325 9.568474 8.485935 29 C 10.891721 11.916409 11.784730 10.585186 9.424407 30 C 10.338802 11.457865 11.486552 10.383863 9.140114 31 C 8.975861 10.114286 10.197466 9.143243 7.870936 32 H 9.061034 9.637451 9.322267 8.368470 7.706177 33 H 9.089324 10.146001 10.312732 9.439440 8.297416 34 H 5.212454 6.096702 5.912684 4.755950 3.562435 35 H 6.809656 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275315 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367150 9.176606 8.799598 7.502381 6.498118 42 H 11.971387 12.987702 12.831032 11.612762 10.471564 43 H 11.046828 12.216710 12.331112 11.278592 10.004508 44 H 6.798336 7.973087 8.295009 7.509527 6.250690 45 H 5.389905 6.443342 6.649798 5.852738 4.671704 46 H 6.402901 7.386540 7.277225 6.131809 4.910134 47 H 6.747115 7.899003 8.071527 7.124621 5.824906 48 H 7.806617 8.904869 8.910318 7.801065 6.525426 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123554 5.023110 5.582633 6.192676 6.266717 33 H 3.349710 4.190906 4.594506 4.329923 3.505503 34 H 3.189673 3.605258 4.991238 5.874859 5.631662 35 H 2.730111 3.991124 4.939828 5.003101 4.067240 36 H 7.256177 8.303949 9.581463 9.978688 9.132863 37 H 8.384243 9.227664 10.590393 11.205995 10.530955 38 H 10.109960 10.736321 12.122936 12.919471 12.413287 39 H 8.162552 8.251724 9.556352 10.668230 10.607056 40 H 5.880369 6.153293 7.509241 8.503336 8.314526 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886485 4.169336 5.142518 5.207104 4.245519 45 H 3.452359 4.429750 5.663904 6.125357 5.460620 46 H 3.366954 3.676536 4.786204 5.527839 5.329525 47 H 4.011891 4.693169 5.619034 5.980389 5.465025 48 H 2.673081 3.129208 3.896201 4.276420 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757217 0.000000 33 H 2.927160 4.162106 0.000000 34 H 4.428814 5.343016 5.237543 0.000000 35 H 2.810145 7.019524 4.429962 3.502281 0.000000 36 H 7.772058 9.374211 8.074679 5.289966 5.190199 37 H 9.150691 9.537931 9.184108 5.763887 6.831060 38 H 11.055699 10.491239 10.973448 7.134440 8.952000 39 H 9.438471 8.343338 9.794101 5.010614 8.070082 40 H 7.100612 7.114133 7.731240 2.713403 5.607696 41 H 3.368977 4.895049 4.883811 3.168809 4.475501 42 H 3.388161 6.865687 5.095645 6.928740 6.007453 43 H 2.136758 6.983724 3.771926 6.552546 4.550459 44 H 2.965234 5.171316 2.556054 3.554723 2.462533 45 H 4.145812 4.707151 3.725300 2.417709 3.245384 46 H 4.338608 7.418166 6.386864 2.590281 3.061165 47 H 4.487548 8.573831 6.703906 3.866605 2.511860 48 H 3.169499 7.583621 5.752467 3.683028 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926389 10.234428 7.432141 5.485980 42 H 11.039987 12.288497 13.995236 11.657795 9.532400 43 H 9.621747 11.153639 13.138336 11.556381 9.225886 44 H 5.560146 6.821094 8.793611 8.039172 5.806129 45 H 4.832509 5.591486 7.306736 6.366936 4.284127 46 H 5.849701 6.833033 8.404942 6.367747 4.052718 47 H 5.452449 6.920022 8.816343 7.554669 5.195017 48 H 6.739088 8.085732 9.890799 8.069284 5.696024 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632113 6.216057 4.705945 0.000000 45 H 4.472213 7.182799 6.133118 1.771176 0.000000 46 H 3.471084 6.488719 6.182405 4.678387 4.365539 47 H 4.830409 6.896398 6.073999 4.789833 4.920345 48 H 3.436942 5.176186 4.688484 4.427336 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171641727 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000010 0.000003 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2589. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2589. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2753 403. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000794 0.000000536 0.000001932 2 9 -0.000000920 0.000000727 0.000001384 3 9 -0.000002965 0.000000004 -0.000001251 4 8 -0.000000577 0.000000047 -0.000000766 5 7 0.000000448 0.000000003 -0.000000228 6 7 0.000000342 -0.000000385 -0.000000930 7 7 0.000000249 -0.000000094 -0.000000566 8 7 0.000000418 0.000000059 0.000000417 9 7 0.000003065 -0.000001268 -0.000002340 10 6 0.000000139 -0.000000515 -0.000001428 11 6 -0.000000075 -0.000000328 -0.000000374 12 6 0.000000209 -0.000000112 0.000000313 13 6 -0.000000545 0.000000346 0.000000298 14 6 -0.000000814 0.000000155 0.000000932 15 6 -0.000001431 0.000000590 0.000000852 16 6 0.000000043 0.000000274 0.000000935 17 6 0.000001322 0.000000154 0.000001397 18 6 0.000001053 0.000000122 0.000000646 19 6 0.000002664 -0.000000743 -0.000001726 20 6 0.000001533 -0.000000205 -0.000000007 21 6 0.000002274 -0.000000242 0.000000163 22 6 0.000002761 -0.000000580 -0.000000373 23 6 0.000002292 -0.000000781 -0.000001236 24 6 0.000001619 -0.000000719 -0.000001368 25 6 0.000001162 -0.000000409 -0.000000819 26 6 -0.000001374 0.000000217 0.000000377 27 6 -0.000001827 0.000000190 -0.000000455 28 6 -0.000002824 0.000000311 -0.000000395 29 6 -0.000002682 0.000000386 0.000000101 30 6 -0.000002200 0.000000568 0.000000809 31 6 -0.000001592 0.000000486 0.000000801 32 1 0.000000322 -0.000000685 -0.000001859 33 1 -0.000000181 0.000000283 0.000000572 34 1 -0.000000392 -0.000000055 -0.000000464 35 1 -0.000000625 0.000000486 0.000001537 36 1 0.000001860 0.000000278 0.000001683 37 1 0.000002613 -0.000000144 0.000000733 38 1 0.000003279 -0.000000550 -0.000000314 39 1 0.000001243 -0.000000816 -0.000001989 40 1 0.000000572 -0.000000402 -0.000000920 41 1 -0.000001800 -0.000000113 -0.000000983 42 1 -0.000003308 0.000000490 0.000000097 43 1 -0.000002277 0.000000734 0.000001291 44 1 0.000000360 0.000000271 0.000000894 45 1 0.000000700 -0.000000006 0.000000207 46 1 -0.000001437 0.000000264 0.000000274 47 1 -0.000001464 0.000000638 0.000001312 48 1 -0.000002027 0.000000532 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000071 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 71 DE= -3.68D-11 DEPred=-9.16D-12 R= 4.02D+00 Trust test= 4.02D+00 RLast= 7.78D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00259 0.00309 0.00376 0.00566 Eigenvalues --- 0.00805 0.00848 0.00962 0.01248 0.01615 Eigenvalues --- 0.01695 0.01825 0.01929 0.02021 0.02045 Eigenvalues --- 0.02098 0.02119 0.02127 0.02131 0.02163 Eigenvalues --- 0.02174 0.02186 0.02207 0.02216 0.02226 Eigenvalues --- 0.02235 0.02244 0.02263 0.02282 0.02397 Eigenvalues --- 0.02432 0.02516 0.03681 0.04419 0.04590 Eigenvalues --- 0.04971 0.05100 0.05384 0.05462 0.05587 Eigenvalues --- 0.05637 0.05886 0.06411 0.06971 0.07080 Eigenvalues --- 0.08277 0.08390 0.08732 0.09620 0.12435 Eigenvalues --- 0.14835 0.15408 0.15734 0.15772 0.15932 Eigenvalues --- 0.15993 0.15998 0.16001 0.16010 0.16032 Eigenvalues --- 0.16044 0.16076 0.16126 0.16680 0.18279 Eigenvalues --- 0.18469 0.19382 0.20372 0.22037 0.22264 Eigenvalues --- 0.22869 0.22968 0.23480 0.23751 0.23804 Eigenvalues --- 0.24293 0.24527 0.24967 0.24976 0.25208 Eigenvalues --- 0.25347 0.25421 0.25660 0.26272 0.26816 Eigenvalues --- 0.29201 0.29793 0.30251 0.31064 0.32812 Eigenvalues --- 0.33386 0.33759 0.34451 0.34513 0.34548 Eigenvalues --- 0.34650 0.34848 0.35048 0.35268 0.35394 Eigenvalues --- 0.35433 0.35458 0.35489 0.35521 0.35629 Eigenvalues --- 0.35801 0.35957 0.36348 0.36786 0.37734 Eigenvalues --- 0.38970 0.41125 0.41502 0.41905 0.42321 Eigenvalues --- 0.43138 0.45110 0.45261 0.45760 0.46079 Eigenvalues --- 0.46373 0.46698 0.46916 0.47098 0.47662 Eigenvalues --- 0.48010 0.48750 0.49024 0.51021 0.51503 Eigenvalues --- 0.52422 0.53285 0.54438 0.55429 0.58366 Eigenvalues --- 0.62703 0.67414 1.23115 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-5.78080356D-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= 1.79963888D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001564 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-8.427230D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890928 8.120042 6.735565 2 9 0 -1.792287 10.948074 2.995954 3 9 0 2.395534 9.331943 -0.055780 4 8 0 1.184358 8.321255 4.471352 5 7 0 1.088261 11.290214 4.951494 6 7 0 2.380363 11.058404 5.302341 7 7 0 2.202678 12.983963 4.100522 8 7 0 -0.465263 7.306579 6.529041 9 7 0 3.545370 3.962400 12.095253 10 6 0 2.996089 12.105575 4.768828 11 6 0 1.008423 12.429724 4.233436 12 6 0 0.044444 10.326072 5.219837 13 6 0 0.057021 9.133085 4.227818 14 6 0 -1.258197 8.307036 4.409634 15 6 0 -1.273058 7.083618 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157946 7.390886 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793425 4.484336 11.367637 20 6 0 0.071501 6.373065 8.738635 21 6 0 -0.238781 6.213858 10.098963 22 6 0 0.646696 5.595311 10.963372 23 6 0 1.877533 5.119698 10.482014 24 6 0 2.200568 5.275799 9.125389 25 6 0 1.305192 5.895250 8.269618 26 6 0 0.174638 9.632801 2.797732 27 6 0 1.247080 9.243677 1.993659 28 6 0 1.349121 9.725639 0.697483 29 6 0 0.418741 10.595250 0.149050 30 6 0 -0.651658 10.995790 0.941800 31 6 0 -0.751200 10.512507 2.236059 32 1 0 4.063583 12.240953 4.877312 33 1 0 0.069804 12.810140 3.853162 34 1 0 1.018966 7.872687 5.320253 35 1 0 -2.098633 8.958667 4.150991 36 1 0 -2.715100 7.262419 9.017290 37 1 0 -1.179711 6.586939 10.490854 38 1 0 0.397442 5.479951 12.012698 39 1 0 3.150573 4.908574 8.751948 40 1 0 1.553077 6.010481 7.220107 41 1 0 1.996146 8.568483 2.387281 42 1 0 0.533565 10.950597 -0.868307 43 1 0 -1.405623 11.680482 0.570736 44 1 0 -0.909610 10.855333 5.177137 45 1 0 0.183257 9.948508 6.235615 46 1 0 -0.412627 6.443315 3.702534 47 1 0 -2.183889 6.499851 3.644638 48 1 0 -1.230630 7.386448 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815544 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794096 0.000000 5 N 5.391368 3.498393 5.533225 3.009067 0.000000 6 N 6.202791 4.768920 5.629419 3.100477 1.358807 7 N 7.519708 4.617863 5.536180 4.786997 2.198833 8 N 2.566754 5.244443 7.459633 2.825757 4.557569 9 N 9.350839 12.652568 13.334231 9.093837 10.524616 10 C 7.376280 5.235593 5.597369 4.206179 2.082784 11 C 6.327634 3.401562 5.469707 4.119111 1.349246 12 C 3.972457 2.950614 5.860720 2.424649 1.446074 13 C 4.000682 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042832 5.860044 2.443376 3.833905 15 C 3.767953 3.930899 5.578226 2.919806 5.039314 16 C 1.742348 4.197274 7.167935 2.969643 4.318147 17 C 1.712320 6.232489 9.540816 5.020704 5.971516 18 C 2.547344 6.287462 8.829343 4.133204 5.499619 19 C 8.184517 11.527955 12.415799 8.054179 9.507600 20 C 3.979975 7.575143 9.565449 4.821161 6.289243 21 C 4.688270 8.676343 10.944445 6.175472 7.350297 22 C 6.063283 9.903558 11.766162 7.061599 8.292742 23 C 6.765808 10.172444 11.360300 6.845328 8.323752 24 C 6.302722 9.256757 10.039132 5.653984 7.404850 25 C 4.991036 7.933280 9.072593 4.508539 6.337400 26 C 5.214659 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644571 3.600323 28 C 7.550788 4.079922 1.348103 4.030078 4.540105 29 C 7.775779 3.621877 2.354912 4.943634 4.898438 30 C 6.844850 2.350077 3.612330 4.793937 4.380828 31 C 5.527013 1.360522 4.067947 3.680286 3.370761 32 H 8.294591 6.285082 5.964908 4.880448 3.124412 33 H 6.250696 2.769382 5.725967 4.666313 2.133955 34 H 4.165521 4.771112 5.738126 0.974269 3.438062 35 H 2.830379 2.320710 6.167154 3.359607 4.029045 36 H 2.443911 7.119840 10.617067 6.082142 6.871636 37 H 4.402370 8.693001 11.469477 6.695601 7.612424 38 H 6.755116 10.770188 12.824912 8.097169 9.170441 39 H 7.132956 9.697365 9.884955 5.816863 7.708560 40 H 4.943097 7.308539 8.042410 3.609887 5.765261 41 H 6.556842 4.514993 2.590546 2.250217 3.848020 42 H 8.806705 4.510222 2.597531 5.987397 5.856032 43 H 7.272412 2.562735 4.511868 5.762570 5.055967 44 H 3.719696 2.354841 6.374019 3.362200 2.057067 45 H 3.611628 3.923940 6.697460 2.600534 2.065955 46 H 4.260594 4.763987 5.509525 2.582267 5.225418 47 H 3.560723 4.512297 6.533372 3.917404 5.946630 48 H 4.658808 3.647504 4.815335 3.288237 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866063 6.726686 0.000000 9 N 9.892127 12.128774 7.632262 0.000000 10 C 1.326771 1.359301 6.173303 10.967658 0.000000 11 C 2.214789 1.323288 5.804151 11.829617 2.083874 12 C 2.449415 3.602114 3.330338 10.001208 3.475952 13 C 3.203025 4.410137 2.984047 10.039975 4.215034 14 C 4.648233 5.826393 2.474176 10.050814 5.714619 15 C 5.693454 6.874760 3.148316 10.340969 6.713426 16 C 4.975648 6.488959 1.307299 8.894012 6.197610 17 C 6.471225 8.142332 2.311242 7.761457 7.739028 18 C 5.757189 7.666068 1.378989 6.862262 7.073787 19 C 8.954151 11.198376 6.480441 1.169301 10.083087 20 C 6.252308 8.352124 2.458021 5.398700 7.561365 21 C 7.303227 9.368903 3.740278 4.834670 8.578290 22 C 8.055946 10.203528 4.881412 3.514238 9.288464 23 C 7.896206 10.132908 5.088922 2.592983 9.093631 24 C 6.934446 9.201363 4.239309 3.514770 8.139921 25 C 6.051354 8.272648 2.855866 4.836299 7.326855 26 C 3.629137 4.128014 4.443361 11.399965 4.237973 27 C 3.940170 4.397929 5.220552 11.628251 4.353280 28 C 4.903513 4.788101 6.568936 12.959460 4.995243 29 C 5.533432 4.950000 7.231950 14.017213 5.501467 30 C 5.311439 4.698679 6.697932 13.837743 5.402205 31 C 4.416647 4.278985 5.365578 12.592384 4.795305 32 H 2.100548 2.149055 6.898312 10.995529 1.081499 33 H 3.241508 2.154194 6.142948 12.581499 3.146108 34 H 3.464465 5.386470 1.996143 8.220322 4.704298 35 H 5.078967 5.891250 3.324517 10.951199 6.020045 36 H 7.360305 9.005288 3.354861 7.717349 8.609487 37 H 7.719378 9.653954 4.089532 5.638146 8.979656 38 H 8.948744 11.053127 5.843913 3.495602 10.155074 39 H 7.093195 9.367293 4.875040 3.496970 8.227146 40 H 5.462944 7.667023 2.496225 5.650745 6.726159 41 H 3.852908 4.740708 4.980474 10.856372 4.379802 42 H 6.441985 5.622257 8.306460 15.031958 6.259016 43 H 6.091695 5.213280 7.450953 14.727376 6.097520 44 H 3.298611 3.921289 3.823446 10.734044 4.121202 45 H 2.632516 4.225006 2.736140 9.026221 3.836199 46 H 5.626653 7.055374 2.955866 9.605125 6.694589 47 H 6.660388 7.841779 3.453153 10.520264 7.714928 48 H 5.889605 6.772063 4.155997 11.298825 6.748030 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431184 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859379 3.902152 2.550975 1.528008 0.000000 16 C 5.394840 2.910395 2.514707 1.500333 2.483947 17 C 7.097193 4.665211 4.789487 3.907882 4.700503 18 C 6.752719 4.300407 4.265616 3.664160 4.343744 19 C 10.826461 8.915056 8.948508 8.913051 9.234824 20 C 7.606428 5.292347 5.288231 4.924285 5.460381 21 C 8.636951 6.387206 6.563516 6.147282 6.741497 22 C 9.598546 7.465320 7.630941 7.343947 7.854141 23 C 9.655907 7.626077 7.650915 7.540936 7.912732 24 C 8.748202 6.738506 6.592393 6.587093 6.858822 25 C 7.686234 5.524747 5.327068 5.223711 5.555470 26 C 3.252571 2.522730 1.519439 2.531580 3.013199 27 C 3.901852 3.609173 2.533759 3.604254 3.642647 28 C 4.464428 4.744933 3.805773 4.752958 4.655995 29 C 4.516107 5.091702 4.348001 5.118654 5.136579 30 C 3.955617 4.385736 3.843151 4.429804 4.712377 31 C 3.280473 3.093660 2.554042 3.137766 3.689551 32 H 3.127972 4.465150 5.112067 6.634438 7.549210 33 H 1.081818 2.835319 3.696115 4.727705 5.892802 34 H 4.684855 2.641756 1.925449 2.490654 3.034816 35 H 4.659273 2.757718 2.164063 1.094464 2.151424 36 H 7.965609 5.605507 5.841497 4.944116 5.710942 37 H 8.836365 6.577484 6.872990 6.320295 7.014781 38 H 10.449381 8.351794 8.606140 8.278897 8.827537 39 H 9.031802 7.174477 6.919849 7.059921 7.207092 40 H 7.100952 4.990128 4.576312 4.590881 4.797947 41 H 4.392387 3.862852 2.732500 3.840445 3.757395 42 H 5.333018 6.139606 5.431476 6.168913 6.103258 43 H 4.450208 5.054825 4.690715 5.112632 5.449400 44 H 2.654832 1.091861 2.191283 2.684100 4.146066 45 H 3.293334 1.092533 2.170737 2.847178 4.224127 46 H 6.175624 4.193677 2.780532 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211822 5.753253 10.334797 6.777230 27 C 4.871327 7.233314 6.581510 10.626099 7.424089 28 C 6.121986 8.517957 7.931631 11.975369 8.805236 29 C 6.565183 8.951714 8.557413 12.993810 9.577493 30 C 5.853061 8.155462 7.944947 12.765803 9.093029 31 C 4.509653 6.790831 6.584661 11.501693 7.752116 32 H 7.064421 8.521717 7.756474 10.193269 8.079519 33 H 5.514233 7.236799 7.077891 11.541424 8.081075 34 H 2.488366 4.249095 3.241473 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833422 2.704987 2.726183 4.579901 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631411 2.673830 3.409633 40 H 3.771260 4.056150 2.687030 4.590163 2.152315 41 H 4.901614 7.161310 6.329641 9.897612 6.990266 42 H 7.629184 10.017768 9.635477 14.022761 10.651790 43 H 6.494493 8.698523 8.632659 13.637800 9.852164 44 H 3.084754 4.701800 4.655409 9.624156 5.808405 45 H 2.638943 3.937073 3.487877 7.937746 4.365935 46 H 2.766976 4.825592 4.180555 8.536403 5.059805 47 H 2.708563 4.544175 4.408536 9.406416 5.572402 48 H 3.437493 5.731136 5.398194 10.209328 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072675 9.121505 9.072824 7.945257 6.722275 27 C 8.779724 9.701896 9.458162 8.216736 7.113579 28 C 10.160801 11.087898 10.827324 9.568471 8.485932 29 C 10.891726 11.916413 11.784730 10.585184 9.424405 30 C 10.338810 11.457871 11.486555 10.383863 9.140114 31 C 8.975869 10.114293 10.197470 9.143244 7.870937 32 H 9.061007 9.637417 9.322219 8.368414 7.706128 33 H 9.089345 10.146016 10.312732 9.439429 8.297407 34 H 5.212458 6.096706 5.912686 4.755951 3.562434 35 H 6.809655 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227074 5.275315 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367151 9.176607 8.799596 7.502376 6.498114 42 H 11.971392 12.987706 12.831033 11.612759 10.471562 43 H 11.046837 12.216718 12.331116 11.278593 10.004509 44 H 6.798359 7.973107 8.295022 7.509534 6.250697 45 H 5.389916 6.443352 6.649803 5.852738 4.671703 46 H 6.402904 7.386545 7.277235 6.131822 4.910146 47 H 6.747114 7.899005 8.071535 7.124633 5.824918 48 H 7.806619 8.904873 8.910326 7.801076 6.525436 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395183 2.379456 2.719877 2.393996 1.385128 32 H 5.123574 5.023127 5.582659 6.192711 6.266752 33 H 3.349687 4.190870 4.594465 4.329889 3.505482 34 H 3.189671 3.605256 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003109 4.067249 36 H 7.256184 8.303954 9.581468 9.978697 9.132874 37 H 8.384251 9.227670 10.590399 11.206003 10.530966 38 H 10.109966 10.736324 12.122939 12.919477 12.413295 39 H 8.162549 8.251719 9.556346 10.668225 10.607053 40 H 5.880365 6.153287 7.509235 8.503332 8.314523 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886477 4.169326 5.142507 5.207093 4.245509 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366953 3.676535 4.786203 5.527838 5.329524 47 H 4.011891 4.693172 5.619038 5.980394 5.465028 48 H 2.673081 3.129213 3.896206 4.276423 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757246 0.000000 33 H 2.927146 4.162106 0.000000 34 H 4.428813 5.342999 5.237528 0.000000 35 H 2.810152 7.019533 4.429973 3.502278 0.000000 36 H 7.772070 9.374207 8.074721 5.289968 5.190198 37 H 9.150702 9.537917 9.184142 5.763892 6.831060 38 H 11.055707 10.491209 10.973470 7.134445 8.952000 39 H 9.438469 8.343271 9.794079 5.010613 8.070082 40 H 7.100610 7.114078 7.731221 2.713398 5.607697 41 H 3.368978 4.895057 4.883774 3.168807 4.475504 42 H 3.388161 6.865725 5.095610 6.928738 6.007462 43 H 2.136758 6.983763 3.771914 6.552545 4.550468 44 H 2.965225 5.171314 2.556058 3.554725 2.462537 45 H 4.145811 4.707146 3.725304 2.417712 3.245375 46 H 4.338607 7.418165 6.386853 2.590286 3.061165 47 H 4.487549 8.573835 6.703906 3.866606 2.511860 48 H 3.169498 7.583633 5.752455 3.683031 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926392 10.234429 7.432134 5.485972 42 H 11.039996 12.288505 13.995242 11.657790 9.532396 43 H 9.621761 11.153652 13.138345 11.556378 9.225884 44 H 5.560180 6.821124 8.793635 8.039173 5.806130 45 H 4.832521 5.591501 7.306748 6.366932 4.284120 46 H 5.849696 6.833033 8.404946 6.367763 4.052735 47 H 5.452438 6.920016 8.816342 7.554684 5.195034 48 H 6.739083 8.085732 9.890802 8.069297 5.696037 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216045 4.705935 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471084 6.488718 6.182404 4.678392 4.365542 47 H 4.830412 6.896402 6.074002 4.789839 4.920343 48 H 3.436948 5.176189 4.688482 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8167021029 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1116. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1116. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000644 0.000000507 0.000001789 2 9 -0.000001006 0.000000570 0.000001482 3 9 -0.000003117 0.000000060 -0.000001144 4 8 -0.000000621 -0.000000131 -0.000000412 5 7 0.000000231 -0.000000009 -0.000000172 6 7 0.000000426 -0.000000424 -0.000001015 7 7 -0.000000128 -0.000000320 -0.000000837 8 7 0.000000486 0.000000040 0.000000419 9 7 0.000003075 -0.000001144 -0.000002238 10 6 0.000000335 -0.000000423 -0.000001205 11 6 0.000000068 0.000000115 -0.000000041 12 6 0.000000079 -0.000000036 0.000000273 13 6 -0.000000530 0.000000208 0.000000181 14 6 -0.000000753 0.000000412 0.000000914 15 6 -0.000001407 0.000000496 0.000000830 16 6 -0.000000023 0.000000408 0.000001024 17 6 0.000001372 0.000000307 0.000001377 18 6 0.000001151 -0.000000024 0.000000524 19 6 0.000002743 -0.000001059 -0.000001841 20 6 0.000001534 -0.000000245 -0.000000020 21 6 0.000002292 -0.000000258 0.000000120 22 6 0.000002674 -0.000000503 -0.000000419 23 6 0.000002322 -0.000000683 -0.000001181 24 6 0.000001550 -0.000000650 -0.000001406 25 6 0.000001151 -0.000000443 -0.000000790 26 6 -0.000001356 0.000000247 0.000000125 27 6 -0.000001944 0.000000094 -0.000000473 28 6 -0.000002564 0.000000161 -0.000000465 29 6 -0.000002764 0.000000451 0.000000120 30 6 -0.000002223 0.000000563 0.000000784 31 6 -0.000001553 0.000000460 0.000000798 32 1 0.000000415 -0.000000672 -0.000001918 33 1 -0.000000032 0.000000157 0.000000545 34 1 -0.000000079 -0.000000207 -0.000000427 35 1 -0.000000724 0.000000619 0.000001455 36 1 0.000001872 0.000000295 0.000001711 37 1 0.000002613 -0.000000109 0.000000727 38 1 0.000003301 -0.000000559 -0.000000281 39 1 0.000001255 -0.000000817 -0.000001962 40 1 0.000000548 -0.000000366 -0.000000937 41 1 -0.000001826 -0.000000055 -0.000000992 42 1 -0.000003280 0.000000496 0.000000075 43 1 -0.000002299 0.000000751 0.000001303 44 1 0.000000239 0.000000280 0.000000970 45 1 0.000000766 -0.000000030 0.000000204 46 1 -0.000001442 0.000000279 0.000000259 47 1 -0.000001463 0.000000634 0.000001329 48 1 -0.000002007 0.000000558 0.000000839 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000041 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 72 DE= -1.09D-11 DEPred=-8.43D-12 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.75D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00262 0.00336 0.00372 0.00575 Eigenvalues --- 0.00809 0.00842 0.00961 0.01250 0.01610 Eigenvalues --- 0.01696 0.01826 0.01930 0.01981 0.02046 Eigenvalues --- 0.02064 0.02115 0.02123 0.02127 0.02145 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02226 Eigenvalues --- 0.02235 0.02243 0.02263 0.02283 0.02350 Eigenvalues --- 0.02433 0.02505 0.03648 0.04406 0.04586 Eigenvalues --- 0.04990 0.05098 0.05377 0.05430 0.05580 Eigenvalues --- 0.05624 0.05869 0.06464 0.06965 0.07112 Eigenvalues --- 0.08176 0.08380 0.08674 0.09586 0.12400 Eigenvalues --- 0.14832 0.15276 0.15667 0.15760 0.15935 Eigenvalues --- 0.15990 0.15997 0.16001 0.16009 0.16032 Eigenvalues --- 0.16048 0.16064 0.16126 0.16565 0.18162 Eigenvalues --- 0.18471 0.19402 0.20377 0.22038 0.22235 Eigenvalues --- 0.22853 0.22960 0.23470 0.23744 0.23794 Eigenvalues --- 0.24244 0.24506 0.24904 0.24973 0.25154 Eigenvalues --- 0.25219 0.25419 0.25656 0.26277 0.26486 Eigenvalues --- 0.28933 0.29806 0.29910 0.30933 0.32786 Eigenvalues --- 0.33391 0.33735 0.34450 0.34514 0.34543 Eigenvalues --- 0.34649 0.34826 0.35037 0.35267 0.35394 Eigenvalues --- 0.35430 0.35457 0.35488 0.35521 0.35628 Eigenvalues --- 0.35805 0.35956 0.36363 0.36812 0.37595 Eigenvalues --- 0.39055 0.41150 0.41497 0.41917 0.42319 Eigenvalues --- 0.43091 0.45027 0.45225 0.45755 0.46015 Eigenvalues --- 0.46399 0.46698 0.46917 0.47097 0.47654 Eigenvalues --- 0.48011 0.48718 0.48877 0.50862 0.51762 Eigenvalues --- 0.52154 0.53302 0.54430 0.55432 0.58379 Eigenvalues --- 0.62702 0.67400 1.23100 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.97489721D-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= 1.72597801D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001219 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 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D103 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.527529D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890923 8.120052 6.735566 2 9 0 -1.792283 10.948070 2.995957 3 9 0 2.395538 9.331942 -0.055778 4 8 0 1.184363 8.321255 4.471356 5 7 0 1.088255 11.290220 4.951494 6 7 0 2.380361 11.058414 5.302325 7 7 0 2.202656 12.983978 4.100517 8 7 0 -0.465262 7.306576 6.529040 9 7 0 3.545361 3.962386 12.095252 10 6 0 2.996078 12.105590 4.768810 11 6 0 1.008405 12.429733 4.233442 12 6 0 0.044446 10.326071 5.219840 13 6 0 0.057026 9.133084 4.227820 14 6 0 -1.258193 8.307035 4.409634 15 6 0 -1.273050 7.083616 3.494302 16 6 0 -1.414258 7.885438 5.841030 17 6 0 -2.157942 7.390897 8.100525 18 6 0 -0.863407 7.021897 7.818245 19 6 0 2.793418 4.484323 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238776 6.213868 10.098966 22 6 0 0.646698 5.595318 10.963374 23 6 0 1.877528 5.119690 10.482013 24 6 0 2.200558 5.275779 9.125385 25 6 0 1.305185 5.895233 8.269614 26 6 0 0.174643 9.632800 2.797734 27 6 0 1.247086 9.243676 1.993661 28 6 0 1.349125 9.725637 0.697485 29 6 0 0.418745 10.595249 0.149053 30 6 0 -0.651654 10.995788 0.941802 31 6 0 -0.751196 10.512505 2.236062 32 1 0 4.063573 12.240971 4.877283 33 1 0 0.069781 12.810147 3.853179 34 1 0 1.018972 7.872684 5.320255 35 1 0 -2.098628 8.958666 4.150988 36 1 0 -2.715094 7.262434 9.017293 37 1 0 -1.179701 6.586962 10.490858 38 1 0 0.397448 5.479967 12.012702 39 1 0 3.150558 4.908542 8.751942 40 1 0 1.553065 6.010456 7.220101 41 1 0 1.996152 8.568483 2.387283 42 1 0 0.533568 10.950595 -0.868305 43 1 0 -1.405621 11.680479 0.570739 44 1 0 -0.909613 10.855326 5.177145 45 1 0 0.183265 9.948506 6.235617 46 1 0 -0.412619 6.443313 3.702537 47 1 0 -2.183880 6.499848 3.644637 48 1 0 -1.230619 7.386445 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815534 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666378 4.235255 4.794098 0.000000 5 N 5.391357 3.498384 5.533229 3.009073 0.000000 6 N 6.202788 4.768907 5.629406 3.100477 1.358807 7 N 7.519694 4.617847 5.536186 4.787005 2.198833 8 N 2.566754 5.244439 7.459633 2.825757 4.557575 9 N 9.350839 12.652565 13.334233 9.093836 10.524629 10 C 7.376273 5.235576 5.597359 4.206183 2.082784 11 C 6.327617 3.401551 5.469722 4.119121 1.349246 12 C 3.972446 2.950612 5.860723 2.424650 1.446074 13 C 4.000678 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042828 5.860042 2.443377 3.833904 15 C 3.767958 3.930898 5.578224 2.919806 5.039314 16 C 1.742348 4.197268 7.167934 2.969643 4.318146 17 C 1.712320 6.232479 9.540813 5.020701 5.971508 18 C 2.547344 6.287456 8.829341 4.133202 5.499620 19 C 8.184517 11.527952 12.415801 8.054178 9.507612 20 C 3.979976 7.575138 9.565448 4.821159 6.289248 21 C 4.688270 8.676335 10.944442 6.175467 7.350294 22 C 6.063284 9.903551 11.766160 7.061594 8.292743 23 C 6.765808 10.172441 11.360301 6.845326 8.323763 24 C 6.302722 9.256757 10.039135 5.653986 7.404869 25 C 4.991036 7.933280 9.072596 4.508542 6.337418 26 C 5.214655 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600326 28 C 7.550784 4.079922 1.348103 4.030079 4.540107 29 C 7.775773 3.621877 2.354912 4.943635 4.898436 30 C 6.844843 2.350077 3.612331 4.793938 4.380822 31 C 5.527006 1.360522 4.067947 3.680286 3.370756 32 H 8.294588 6.285064 5.964887 4.880450 3.124412 33 H 6.250672 2.769376 5.725993 4.666325 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438072 35 H 2.830380 2.320705 6.167150 3.359607 4.029042 36 H 2.443911 7.119830 10.617064 6.082139 6.871626 37 H 4.402370 8.692989 11.469472 6.695594 7.612411 38 H 6.755116 10.770179 12.824909 8.097163 9.170437 39 H 7.132956 9.697367 9.884961 5.816867 7.708587 40 H 4.943097 7.308542 8.042416 3.609894 5.765287 41 H 6.556840 4.514993 2.590546 2.250218 3.848026 42 H 8.806700 4.510223 2.597531 5.987398 5.856029 43 H 7.272403 2.562736 4.511869 5.762570 5.055960 44 H 3.719675 2.354844 6.374026 3.362200 2.057067 45 H 3.611624 3.923941 6.697459 2.600530 2.065956 46 H 4.260599 4.763986 5.509524 2.582267 5.225421 47 H 3.560732 4.512295 6.533368 3.917404 5.946630 48 H 4.658812 3.647505 4.815331 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866076 6.726693 0.000000 9 N 9.892154 12.128799 7.632262 0.000000 10 C 1.326771 1.359301 6.173315 10.967691 0.000000 11 C 2.214789 1.323288 5.804154 11.829632 2.083874 12 C 2.449415 3.602114 3.330339 10.001210 3.475953 13 C 3.203021 4.410138 2.984046 10.039975 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693451 6.874758 3.148312 10.340963 6.713423 16 C 4.975653 6.488957 1.307299 8.894012 6.197613 17 C 6.471229 8.142323 2.311242 7.761457 7.739029 18 C 5.757200 7.666071 1.378988 6.862262 7.073797 19 C 8.954177 11.198399 6.480441 1.169301 10.083118 20 C 6.252325 8.352134 2.458021 5.398700 7.561383 21 C 7.303237 9.368904 3.740277 4.834670 8.578299 22 C 8.055959 10.203534 4.881411 3.514237 9.288479 23 C 7.896230 10.132928 5.088922 2.592983 9.093659 24 C 6.934478 9.201393 4.239309 3.514770 8.139957 25 C 6.051384 8.272674 2.855866 4.836300 7.326887 26 C 3.629125 4.128010 4.443360 11.399965 4.237962 27 C 3.940158 4.397932 5.220551 11.628252 4.353272 28 C 4.903499 4.788102 6.568935 12.959461 4.995230 29 C 5.533415 4.949993 7.231949 14.017214 5.501449 30 C 5.311422 4.698666 6.697929 13.837743 5.402185 31 C 4.416632 4.278973 5.365576 12.592383 4.795289 32 H 2.100548 2.149055 6.898326 10.995572 1.081499 33 H 3.241508 2.154194 6.142947 12.581507 3.146108 34 H 3.464474 5.386482 1.996144 8.220321 4.704310 35 H 5.078963 5.891242 3.324518 10.951200 6.020038 36 H 7.360307 9.005277 3.354861 7.717348 8.609486 37 H 7.719378 9.653942 4.089531 5.638146 8.979655 38 H 8.948752 11.053127 5.843913 3.495601 10.155083 39 H 7.093235 9.367333 4.875040 3.496971 8.227192 40 H 5.462981 7.667058 2.496225 5.650746 6.726200 41 H 3.852901 4.740718 4.980474 10.856374 4.379800 42 H 6.441967 5.622249 8.306459 15.031959 6.258996 43 H 6.091678 5.213262 7.450950 14.727376 6.097497 44 H 3.298612 3.921289 3.823440 10.734040 4.121203 45 H 2.632520 4.225006 2.736143 9.026221 3.836202 46 H 5.626652 7.055377 2.955861 9.605117 6.694589 47 H 6.660387 7.841776 3.453149 10.520258 7.714925 48 H 5.889598 6.772059 4.155994 11.298819 6.748023 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097179 4.665201 4.789483 3.907881 4.700505 18 C 6.752717 4.300403 4.265614 3.664160 4.343743 19 C 10.826474 8.915058 8.948508 8.913050 9.234818 20 C 7.606431 5.292345 5.288229 4.924284 5.460378 21 C 8.636944 6.387198 6.563511 6.147280 6.741496 22 C 9.598544 7.465314 7.630936 7.343945 7.854139 23 C 9.655918 7.626077 7.650914 7.540935 7.912727 24 C 8.748222 6.738512 6.592395 6.587092 6.858814 25 C 7.686251 5.524754 5.327071 5.223710 5.555462 26 C 3.252576 2.522731 1.519439 2.531579 3.013198 27 C 3.901865 3.609175 2.533759 3.604253 3.642646 28 C 4.464439 4.744934 3.805773 4.752956 4.655993 29 C 4.516112 5.091703 4.348000 5.118651 5.136577 30 C 3.955615 4.385736 3.843151 4.429801 4.712375 31 C 3.280471 3.093660 2.554041 3.137763 3.689550 32 H 3.127973 4.465151 5.112062 6.634436 7.549205 33 H 1.081818 2.835320 3.696121 4.727703 5.892805 34 H 4.684866 2.641759 1.925451 2.490656 3.034814 35 H 4.659267 2.757718 2.164063 1.094464 2.151424 36 H 7.965592 5.605496 5.841493 4.944115 5.710946 37 H 8.836347 6.577469 6.872982 6.320293 7.014783 38 H 10.449373 8.351785 8.606134 8.278895 8.827536 39 H 9.031831 7.174489 6.919854 7.059920 7.207082 40 H 7.100979 4.990141 4.576318 4.590879 4.797935 41 H 4.392402 3.862855 2.732500 3.840445 3.757393 42 H 5.333023 6.139607 5.431475 6.168910 6.103256 43 H 4.450202 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684096 4.146064 45 H 3.293334 1.092533 2.170737 2.847181 4.224128 46 H 6.175629 4.193676 2.780531 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211818 5.753251 10.334796 6.777228 27 C 4.871325 7.233311 6.581508 10.626099 7.424088 28 C 6.121984 8.517954 7.931629 11.975370 8.805235 29 C 6.565180 8.951709 8.557410 12.993810 9.577491 30 C 5.853057 8.155455 7.944943 12.765802 9.093026 31 C 4.509649 6.790825 6.584657 11.501691 7.752113 32 H 7.064426 8.521722 7.756489 10.193310 8.079543 33 H 5.514226 7.236779 7.077883 11.541430 8.081072 34 H 2.488368 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833420 2.704988 2.726183 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897612 6.990265 42 H 7.629181 10.017764 9.635474 14.022761 10.651788 43 H 6.494489 8.698516 8.632655 13.637799 9.852160 44 H 3.084744 4.701781 4.655397 9.624151 5.808396 45 H 2.638945 3.937067 3.487875 7.937746 4.365934 46 H 2.766976 4.825595 4.180552 8.536396 5.059801 47 H 2.708564 4.544181 4.408536 9.406410 5.572398 48 H 3.437493 5.731138 5.398193 10.209322 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072823 7.945259 6.722277 27 C 8.779720 9.701893 9.458162 8.216739 7.113581 28 C 10.160797 11.087895 10.827324 9.568473 8.485934 29 C 10.891721 11.916409 11.784730 10.585186 9.424407 30 C 10.338804 11.457866 11.486553 10.383865 9.140116 31 C 8.975863 10.114288 10.197468 9.143245 7.870938 32 H 9.061024 9.637439 9.322255 8.368458 7.706167 33 H 9.089332 10.146007 10.312736 9.439442 8.297419 34 H 5.212454 6.096702 5.912685 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176604 8.799596 7.502379 6.498117 42 H 11.971387 12.987702 12.831032 11.612761 10.471564 43 H 11.046831 12.216712 12.331114 11.278594 10.004510 44 H 6.798343 7.973094 8.295016 7.509534 6.250697 45 H 5.389908 6.443346 6.649802 5.852744 4.671710 46 H 6.402903 7.386542 7.277228 6.131811 4.910136 47 H 6.747115 7.899004 8.071529 7.124622 5.824907 48 H 7.806618 8.904870 8.910320 7.801068 6.525428 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123559 5.023112 5.582638 6.192684 6.266726 33 H 3.349700 4.190891 4.594489 4.329908 3.505493 34 H 3.189673 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067244 36 H 7.256179 8.303950 9.581464 9.978692 9.132867 37 H 8.384243 9.227663 10.590392 11.205995 10.530956 38 H 10.109960 10.736320 12.122935 12.919471 12.413288 39 H 8.162553 8.251724 9.556351 10.668230 10.607057 40 H 5.880371 6.153293 7.509240 8.503337 8.314527 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886482 4.169332 5.142514 5.207100 4.245516 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366953 3.676535 4.786202 5.527837 5.329523 47 H 4.011891 4.693169 5.619035 5.980391 5.465026 48 H 2.673080 3.129209 3.896202 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757225 0.000000 33 H 2.927154 4.162106 0.000000 34 H 4.428814 5.343010 5.237539 0.000000 35 H 2.810148 7.019527 4.429966 3.502281 0.000000 36 H 7.772063 9.374211 8.074696 5.289966 5.190198 37 H 9.150692 9.537922 9.184117 5.763886 6.831059 38 H 11.055701 10.491227 10.973455 7.134440 8.951999 39 H 9.438473 8.343326 9.794101 5.010616 8.070083 40 H 7.100614 7.114124 7.731242 2.713405 5.607697 41 H 3.368978 4.895048 4.883796 3.168808 4.475502 42 H 3.388161 6.865696 5.095629 6.928739 6.007457 43 H 2.136758 6.983735 3.771919 6.552546 4.550462 44 H 2.965231 5.171316 2.556056 3.554725 2.462535 45 H 4.145811 4.707149 3.725302 2.417711 3.245381 46 H 4.338606 7.418164 6.386859 2.590283 3.061165 47 H 4.487548 8.573831 6.703905 3.866605 2.511860 48 H 3.169497 7.583623 5.752461 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237635 8.926387 10.234426 7.432140 5.485979 42 H 11.039990 12.288497 13.995236 11.657795 9.532401 43 H 9.621752 11.153641 13.138338 11.556382 9.225888 44 H 5.560159 6.821101 8.793618 8.039179 5.806136 45 H 4.832514 5.591487 7.306739 6.366942 4.284134 46 H 5.849699 6.833034 8.404944 6.367750 4.052720 47 H 5.452445 6.920022 8.816344 7.554671 5.195018 48 H 6.739086 8.085732 9.890800 8.069287 5.696026 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632111 6.216053 4.705941 0.000000 45 H 4.472213 7.182798 6.133118 1.771176 0.000000 46 H 3.471083 6.488718 6.182404 4.678389 4.365541 47 H 4.830410 6.896399 6.074000 4.789835 4.920345 48 H 3.436945 5.176186 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8170675329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000001 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 4.92D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 4.31D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000750 0.000000525 0.000001935 2 9 -0.000001000 0.000000673 0.000001436 3 9 -0.000003078 0.000000052 -0.000001181 4 8 -0.000000648 -0.000000040 -0.000000627 5 7 0.000000320 -0.000000167 -0.000000181 6 7 0.000000313 -0.000000341 -0.000000995 7 7 0.000000208 -0.000000170 -0.000000643 8 7 0.000000381 0.000000062 0.000000360 9 7 0.000003034 -0.000001187 -0.000002328 10 6 0.000000224 -0.000000455 -0.000001356 11 6 0.000000015 -0.000000175 -0.000000206 12 6 0.000000234 0.000000046 0.000000327 13 6 -0.000000560 0.000000240 0.000000279 14 6 -0.000000705 0.000000269 0.000000916 15 6 -0.000001455 0.000000521 0.000000848 16 6 0.000000131 0.000000261 0.000000963 17 6 0.000001321 0.000000189 0.000001413 18 6 0.000001065 0.000000120 0.000000606 19 6 0.000002731 -0.000000909 -0.000001741 20 6 0.000001523 -0.000000214 -0.000000017 21 6 0.000002303 -0.000000271 0.000000175 22 6 0.000002711 -0.000000536 -0.000000416 23 6 0.000002297 -0.000000729 -0.000001211 24 6 0.000001572 -0.000000684 -0.000001381 25 6 0.000001163 -0.000000416 -0.000000813 26 6 -0.000001390 0.000000243 0.000000296 27 6 -0.000001886 0.000000131 -0.000000481 28 6 -0.000002658 0.000000249 -0.000000495 29 6 -0.000002730 0.000000417 0.000000120 30 6 -0.000002203 0.000000567 0.000000797 31 6 -0.000001495 0.000000477 0.000000769 32 1 0.000000330 -0.000000677 -0.000001885 33 1 -0.000000197 0.000000237 0.000000538 34 1 -0.000000315 -0.000000046 -0.000000486 35 1 -0.000000647 0.000000542 0.000001506 36 1 0.000001855 0.000000286 0.000001690 37 1 0.000002613 -0.000000140 0.000000741 38 1 0.000003292 -0.000000557 -0.000000298 39 1 0.000001259 -0.000000819 -0.000001981 40 1 0.000000571 -0.000000392 -0.000000928 41 1 -0.000001799 -0.000000082 -0.000000981 42 1 -0.000003296 0.000000482 0.000000092 43 1 -0.000002281 0.000000734 0.000001291 44 1 0.000000340 0.000000252 0.000000915 45 1 0.000000711 -0.000000027 0.000000206 46 1 -0.000001442 0.000000292 0.000000276 47 1 -0.000001465 0.000000631 0.000001315 48 1 -0.000002016 0.000000536 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003296 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000233 RMS 0.000000037 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 73 DE= 1.50D-11 DEPred=-3.53D-12 R=-4.25D+00 Trust test=-4.25D+00 RLast= 4.01D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00231 0.00329 0.00371 0.00574 Eigenvalues --- 0.00806 0.00838 0.00959 0.01243 0.01608 Eigenvalues --- 0.01695 0.01825 0.01930 0.02011 0.02046 Eigenvalues --- 0.02083 0.02113 0.02123 0.02128 0.02151 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02226 Eigenvalues --- 0.02236 0.02244 0.02263 0.02283 0.02362 Eigenvalues --- 0.02435 0.02511 0.03658 0.04427 0.04588 Eigenvalues --- 0.04986 0.05101 0.05385 0.05485 0.05577 Eigenvalues --- 0.05627 0.05885 0.06454 0.06941 0.07111 Eigenvalues --- 0.08232 0.08360 0.08766 0.09575 0.12397 Eigenvalues --- 0.14835 0.15368 0.15645 0.15745 0.15934 Eigenvalues --- 0.15989 0.15997 0.16001 0.16010 0.16033 Eigenvalues --- 0.16049 0.16062 0.16131 0.16557 0.18189 Eigenvalues --- 0.18428 0.19379 0.20357 0.22037 0.22251 Eigenvalues --- 0.22858 0.22963 0.23498 0.23747 0.23789 Eigenvalues --- 0.24237 0.24513 0.24897 0.24975 0.25169 Eigenvalues --- 0.25213 0.25405 0.25661 0.26280 0.26447 Eigenvalues --- 0.28982 0.29797 0.29891 0.30953 0.32763 Eigenvalues --- 0.33382 0.33686 0.34452 0.34515 0.34544 Eigenvalues --- 0.34650 0.34823 0.35058 0.35271 0.35394 Eigenvalues --- 0.35432 0.35458 0.35490 0.35521 0.35642 Eigenvalues --- 0.35796 0.35956 0.36362 0.36787 0.37631 Eigenvalues --- 0.39070 0.41140 0.41497 0.41951 0.42318 Eigenvalues --- 0.43121 0.45080 0.45255 0.45755 0.46112 Eigenvalues --- 0.46402 0.46698 0.46916 0.47103 0.47656 Eigenvalues --- 0.48009 0.48711 0.48990 0.50835 0.51718 Eigenvalues --- 0.52153 0.53299 0.54421 0.55374 0.58384 Eigenvalues --- 0.62691 0.67427 1.23070 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.65036519D-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= 1.72534359D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 -0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 -0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 -0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95884 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 0.00000 0.00000 0.00000 0.00000 3.04151 D10 -0.01255 -0.00000 0.00000 -0.00000 -0.00000 -0.01255 D11 -3.13623 0.00000 0.00000 0.00000 0.00000 -3.13623 D12 -3.03452 -0.00000 0.00000 -0.00000 -0.00000 -3.03452 D13 0.12497 0.00000 0.00000 0.00000 0.00000 0.12498 D14 -1.34261 -0.00000 0.00000 -0.00001 -0.00001 -1.34262 D15 2.80389 -0.00000 0.00000 -0.00001 -0.00001 2.80388 D16 0.76579 -0.00000 0.00000 -0.00001 -0.00001 0.76578 D17 1.66666 -0.00000 0.00000 -0.00001 -0.00001 1.66665 D18 -0.47003 0.00000 0.00000 -0.00001 -0.00001 -0.47004 D19 -2.50813 -0.00000 0.00000 -0.00001 -0.00001 -2.50814 D20 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D24 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D25 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13129 D26 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D27 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D28 0.00890 0.00000 0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000064 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-3.261909D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120039 6.735565 2 9 0 -1.792290 10.948072 2.995952 3 9 0 2.395537 9.331946 -0.055777 4 8 0 1.184358 8.321257 4.471353 5 7 0 1.088260 11.290215 4.951495 6 7 0 2.380360 11.058405 5.302345 7 7 0 2.202680 12.983961 4.100520 8 7 0 -0.465263 7.306579 6.529041 9 7 0 3.545371 3.962399 12.095252 10 6 0 2.996089 12.105574 4.768831 11 6 0 1.008425 12.429723 4.233433 12 6 0 0.044442 10.326073 5.219836 13 6 0 0.057020 9.133086 4.227818 14 6 0 -1.258198 8.307036 4.409634 15 6 0 -1.273058 7.083618 3.494301 16 6 0 -1.414261 7.885436 5.841031 17 6 0 -2.157947 7.390884 8.100523 18 6 0 -0.863408 7.021894 7.818245 19 6 0 2.793425 4.484335 11.367637 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238778 6.213862 10.098964 22 6 0 0.646699 5.595315 10.963373 23 6 0 1.877534 5.119698 10.482013 24 6 0 2.200567 5.275795 9.125387 25 6 0 1.305191 5.895245 8.269616 26 6 0 0.174637 9.632802 2.797732 27 6 0 1.247081 9.243679 1.993661 28 6 0 1.349122 9.725640 0.697484 29 6 0 0.418742 10.595250 0.149051 30 6 0 -0.651659 10.995789 0.941799 31 6 0 -0.751202 10.512506 2.236058 32 1 0 4.063583 12.240951 4.877317 33 1 0 0.069807 12.810139 3.853157 34 1 0 1.018966 7.872689 5.320254 35 1 0 -2.098634 8.958667 4.150991 36 1 0 -2.715100 7.262415 9.017289 37 1 0 -1.179706 6.586947 10.490855 38 1 0 0.397446 5.479958 12.012700 39 1 0 3.150570 4.908566 8.751945 40 1 0 1.553074 6.010473 7.220104 41 1 0 1.996147 8.568486 2.387283 42 1 0 0.533566 10.950597 -0.868307 43 1 0 -1.405625 11.680479 0.570734 44 1 0 -0.909612 10.855335 5.177135 45 1 0 0.183253 9.948510 6.235615 46 1 0 -0.412626 6.443316 3.702533 47 1 0 -2.183887 6.499850 3.644638 48 1 0 -1.230630 7.386449 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815546 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794096 0.000000 5 N 5.391369 3.498396 5.533224 3.009066 0.000000 6 N 6.202790 4.768923 5.629420 3.100476 1.358807 7 N 7.519710 4.617867 5.536173 4.786993 2.198833 8 N 2.566754 5.244444 7.459633 2.825757 4.557569 9 N 9.350838 12.652569 13.334229 9.093837 10.524616 10 C 7.376280 5.235597 5.597367 4.206176 2.082784 11 C 6.327637 3.401566 5.469700 4.119107 1.349246 12 C 3.972458 2.950615 5.860719 2.424649 1.446074 13 C 4.000682 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042832 5.860044 2.443377 3.833905 15 C 3.767953 3.930898 5.578227 2.919807 5.039314 16 C 1.742348 4.197275 7.167935 2.969642 4.318148 17 C 1.712320 6.232490 9.540815 5.020704 5.971516 18 C 2.547344 6.287464 8.829342 4.133203 5.499620 19 C 8.184517 11.527957 12.415797 8.054179 9.507600 20 C 3.979975 7.575144 9.565447 4.821160 6.289243 21 C 4.688270 8.676343 10.944443 6.175470 7.350294 22 C 6.063283 9.903558 11.766159 7.061597 8.292740 23 C 6.765808 10.172446 11.360299 6.845327 8.323753 24 C 6.302722 9.256760 10.039131 5.653986 7.404853 25 C 4.991036 7.933283 9.072593 4.508540 6.337404 26 C 5.214659 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644571 3.600322 28 C 7.550788 4.079922 1.348103 4.030078 4.540105 29 C 7.775780 3.621876 2.354912 4.943634 4.898439 30 C 6.844851 2.350077 3.612330 4.793937 4.380829 31 C 5.527014 1.360522 4.067947 3.680286 3.370763 32 H 8.294590 6.285087 5.964906 4.880445 3.124412 33 H 6.250702 2.769386 5.725959 4.666310 2.133955 34 H 4.165521 4.771113 5.738126 0.974269 3.438061 35 H 2.830379 2.320710 6.167156 3.359607 4.029046 36 H 2.443911 7.119842 10.617066 6.082142 6.871637 37 H 4.402370 8.693000 11.469474 6.695598 7.612418 38 H 6.755116 10.770188 12.824909 8.097167 9.170437 39 H 7.132956 9.697368 9.884955 5.816865 7.708565 40 H 4.943097 7.308543 8.042411 3.609890 5.765267 41 H 6.556842 4.514993 2.590546 2.250216 3.848019 42 H 8.806706 4.510222 2.597532 5.987397 5.856032 43 H 7.272413 2.562735 4.511868 5.762570 5.055970 44 H 3.719699 2.354842 6.374017 3.362200 2.057067 45 H 3.611627 3.923941 6.697460 2.600535 2.065955 46 H 4.260595 4.763985 5.509524 2.582267 5.225418 47 H 3.560723 4.512297 6.533372 3.917404 5.946630 48 H 4.658807 3.647502 4.815336 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866061 6.726685 0.000000 9 N 9.892125 12.128773 7.632262 0.000000 10 C 1.326771 1.359301 6.173301 10.967655 0.000000 11 C 2.214789 1.323288 5.804151 11.829618 2.083874 12 C 2.449415 3.602114 3.330339 10.001210 3.475952 13 C 3.203025 4.410136 2.984047 10.039976 4.215033 14 C 4.648233 5.826393 2.474176 10.050814 5.714619 15 C 5.693454 6.874758 3.148316 10.340969 6.713425 16 C 4.975647 6.488959 1.307299 8.894012 6.197609 17 C 6.471224 8.142333 2.311242 7.761456 7.739028 18 C 5.757187 7.666068 1.378989 6.862262 7.073785 19 C 8.954148 11.198375 6.480441 1.169301 10.083084 20 C 6.252305 8.352124 2.458021 5.398700 7.561363 21 C 7.303221 9.368900 3.740277 4.834670 8.578284 22 C 8.055940 10.203524 4.881412 3.514238 9.288458 23 C 7.896204 10.132907 5.088922 2.592983 9.093628 24 C 6.934447 9.201365 4.239309 3.514770 8.139921 25 C 6.051356 8.272650 2.855866 4.836299 7.326856 26 C 3.629139 4.128012 4.443361 11.399965 4.237974 27 C 3.940171 4.397924 5.220551 11.628250 4.353279 28 C 4.903515 4.788096 6.568935 12.959459 4.995242 29 C 5.533435 4.949999 7.231950 14.017213 5.501469 30 C 5.311443 4.698681 6.697932 13.837744 5.402208 31 C 4.416650 4.278986 5.365578 12.592384 4.795308 32 H 2.100548 2.149055 6.898309 10.995524 1.081499 33 H 3.241508 2.154194 6.142950 12.581502 3.146108 34 H 3.464463 5.386467 1.996142 8.220322 4.704295 35 H 5.078967 5.891251 3.324517 10.951199 6.020046 36 H 7.360303 9.005291 3.354861 7.717348 8.609487 37 H 7.719368 9.653948 4.089532 5.638147 8.979648 38 H 8.948736 11.053122 5.843913 3.495602 10.155066 39 H 7.093199 9.367297 4.875040 3.496970 8.227149 40 H 5.462949 7.667028 2.496226 5.650745 6.726164 41 H 3.852908 4.740702 4.980473 10.856371 4.379799 42 H 6.441989 5.622255 8.306460 15.031957 6.259018 43 H 6.091700 5.213283 7.450953 14.727377 6.097524 44 H 3.298611 3.921290 3.823449 10.734048 4.121203 45 H 2.632516 4.225006 2.736142 9.026223 3.836199 46 H 5.626652 7.055370 2.955866 9.605125 6.694586 47 H 6.660388 7.841778 3.453153 10.520263 7.714927 48 H 5.889606 6.772061 4.155997 11.298825 6.748030 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431183 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394842 2.910396 2.514708 1.500333 2.483947 17 C 7.097196 4.665212 4.789487 3.907882 4.700503 18 C 6.752721 4.300409 4.265616 3.664160 4.343744 19 C 10.826461 8.915058 8.948508 8.913052 9.234824 20 C 7.606429 5.292348 5.288231 4.924285 5.460381 21 C 8.636950 6.387205 6.563514 6.147281 6.741497 22 C 9.598545 7.465320 7.630940 7.343946 7.854142 23 C 9.655908 7.626078 7.650915 7.540936 7.912732 24 C 8.748206 6.738510 6.592395 6.587093 6.858821 25 C 7.686237 5.524752 5.327070 5.223711 5.555469 26 C 3.252569 2.522730 1.519439 2.531581 3.013198 27 C 3.901847 3.609173 2.533759 3.604255 3.642647 28 C 4.464423 4.744932 3.805772 4.752958 4.655995 29 C 4.516104 5.091701 4.348001 5.118655 5.136579 30 C 3.955616 4.385736 3.843151 4.429804 4.712375 31 C 3.280474 3.093661 2.554042 3.137766 3.689550 32 H 3.127972 4.465150 5.112066 6.634438 7.549208 33 H 1.081818 2.835320 3.696114 4.727706 5.892801 34 H 4.684853 2.641756 1.925449 2.490654 3.034816 35 H 4.659275 2.757717 2.164063 1.094464 2.151424 36 H 7.965613 5.605508 5.841498 4.944116 5.710942 37 H 8.836361 6.577480 6.872987 6.320294 7.014782 38 H 10.449378 8.351792 8.606138 8.278896 8.827538 39 H 9.031807 7.174483 6.919851 7.059922 7.207091 40 H 7.100958 4.990135 4.576315 4.590881 4.797945 41 H 4.392381 3.862852 2.732500 3.840446 3.757396 42 H 5.333015 6.139606 5.431476 6.168914 6.103258 43 H 4.450209 5.054825 4.690715 5.112632 5.449399 44 H 2.654833 1.091861 2.191283 2.684101 4.146067 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175622 4.193677 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211822 5.753253 10.334797 6.777230 27 C 4.871327 7.233314 6.581509 10.626098 7.424088 28 C 6.121986 8.517957 7.931630 11.975368 8.805235 29 C 6.565183 8.951715 8.557413 12.993809 9.577493 30 C 5.853062 8.155463 7.944947 12.765803 9.093029 31 C 4.509653 6.790832 6.584661 11.501693 7.752117 32 H 7.064420 8.521715 7.756471 10.193264 8.079515 33 H 5.514236 7.236804 7.077894 11.541426 8.081078 34 H 2.488366 4.249095 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897610 6.990264 42 H 7.629184 10.017769 9.635477 14.022760 10.651789 43 H 6.494494 8.698525 8.632660 13.637801 9.852164 44 H 3.084757 4.701803 4.655412 9.624159 5.808408 45 H 2.638943 3.937074 3.487878 7.937749 4.365937 46 H 2.766976 4.825593 4.180555 8.536404 5.059806 47 H 2.708563 4.544175 4.408536 9.406415 5.572401 48 H 3.437493 5.731136 5.398194 10.209328 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072673 9.121504 9.072824 7.945258 6.722276 27 C 8.779722 9.701894 9.458161 8.216737 7.113579 28 C 10.160799 11.087897 10.827323 9.568471 8.485932 29 C 10.891725 11.916412 11.784730 10.585184 9.424406 30 C 10.338809 11.457870 11.486555 10.383864 9.140116 31 C 8.975868 10.114292 10.197470 9.143245 7.870938 32 H 9.060999 9.637409 9.322214 8.368413 7.706128 33 H 9.089346 10.146017 10.312735 9.439433 8.297412 34 H 5.212456 6.096705 5.912686 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367148 9.176604 8.799594 7.502376 6.498114 42 H 11.971391 12.987705 12.831032 11.612760 10.471562 43 H 11.046837 12.216718 12.331116 11.278594 10.004511 44 H 6.798360 7.973109 8.295025 7.509539 6.250703 45 H 5.389914 6.443352 6.649805 5.852744 4.671709 46 H 6.402906 7.386547 7.277235 6.131821 4.910145 47 H 6.747115 7.899005 8.071534 7.124630 5.824915 48 H 7.806620 8.904873 8.910326 7.801075 6.525435 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123575 5.023126 5.582660 6.192714 6.266756 33 H 3.349684 4.190864 4.594458 4.329883 3.505479 34 H 3.189671 3.605256 4.991235 5.874858 5.631661 35 H 2.730115 3.991130 4.939836 5.003111 4.067250 36 H 7.256184 8.303953 9.581468 9.978698 9.132876 37 H 8.384248 9.227667 10.590396 11.206001 10.530964 38 H 10.109964 10.736322 12.122937 12.919475 12.413293 39 H 8.162551 8.251720 9.556346 10.668227 10.607055 40 H 5.880368 6.153289 7.509237 8.503334 8.314526 41 H 2.149218 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886476 4.169325 5.142505 5.207091 4.245508 45 H 3.452359 4.429751 5.663904 6.125357 5.460619 46 H 3.366951 3.676534 4.786201 5.527835 5.329521 47 H 4.011891 4.693172 5.619038 5.980394 5.465028 48 H 2.673081 3.129214 3.896206 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757249 0.000000 33 H 2.927145 4.162106 0.000000 34 H 4.428814 5.342995 5.237527 0.000000 35 H 2.810153 7.019534 4.429975 3.502278 0.000000 36 H 7.772071 9.374206 8.074727 5.289967 5.190198 37 H 9.150700 9.537906 9.184141 5.763889 6.831058 38 H 11.055706 10.491199 10.973470 7.134443 8.951999 39 H 9.438472 8.343273 9.794084 5.010615 8.070083 40 H 7.100613 7.114082 7.731227 2.713402 5.607697 41 H 3.368978 4.895054 4.883768 3.168806 4.475505 42 H 3.388161 6.865728 5.095604 6.928738 6.007463 43 H 2.136758 6.983768 3.771913 6.552545 4.550469 44 H 2.965225 5.171314 2.556060 3.554726 2.462538 45 H 4.145811 4.707145 3.725305 2.417713 3.245374 46 H 4.338605 7.418162 6.386851 2.590286 3.061165 47 H 4.487549 8.573833 6.703907 3.866606 2.511860 48 H 3.169496 7.583633 5.752453 3.683032 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455370 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237637 8.926389 10.234427 7.432135 5.485973 42 H 11.039996 12.288503 13.995240 11.657791 9.532398 43 H 9.621762 11.153650 13.138344 11.556381 9.225887 44 H 5.560184 6.821122 8.793635 8.039180 5.806137 45 H 4.832522 5.591497 7.306746 6.366940 4.284129 46 H 5.849697 6.833035 8.404948 6.367762 4.052732 47 H 5.452438 6.920019 8.816344 7.554681 5.195029 48 H 6.739083 8.085732 9.890803 8.069296 5.696035 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632104 6.216044 4.705934 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471083 6.488716 6.182402 4.678393 4.365543 47 H 4.830412 6.896402 6.074001 4.789840 4.920342 48 H 3.436950 5.176188 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8166979063 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 740. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 368. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000609 0.000000508 0.000001851 2 9 -0.000001027 0.000000557 0.000001518 3 9 -0.000003191 0.000000090 -0.000001098 4 8 -0.000000627 -0.000000146 -0.000000399 5 7 0.000000076 -0.000000187 -0.000000172 6 7 0.000000437 -0.000000388 -0.000001038 7 7 0.000000051 -0.000000432 -0.000000744 8 7 0.000000446 0.000000076 0.000000382 9 7 0.000003042 -0.000001120 -0.000002283 10 6 0.000000364 -0.000000272 -0.000001293 11 6 0.000000034 0.000000155 0.000000040 12 6 0.000000162 0.000000148 0.000000305 13 6 -0.000000651 0.000000088 0.000000183 14 6 -0.000000611 0.000000517 0.000000906 15 6 -0.000001449 0.000000426 0.000000823 16 6 0.000000082 0.000000339 0.000001003 17 6 0.000001385 0.000000317 0.000001362 18 6 0.000001114 -0.000000033 0.000000560 19 6 0.000002909 -0.000001181 -0.000001646 20 6 0.000001529 -0.000000234 -0.000000025 21 6 0.000002303 -0.000000272 0.000000084 22 6 0.000002544 -0.000000445 -0.000000405 23 6 0.000002281 -0.000000648 -0.000001248 24 6 0.000001545 -0.000000616 -0.000001523 25 6 0.000001118 -0.000000410 -0.000000793 26 6 -0.000001384 0.000000281 0.000000100 27 6 -0.000001940 0.000000078 -0.000000520 28 6 -0.000002498 0.000000161 -0.000000566 29 6 -0.000002776 0.000000431 0.000000155 30 6 -0.000002183 0.000000559 0.000000765 31 6 -0.000001501 0.000000461 0.000000803 32 1 0.000000378 -0.000000685 -0.000001916 33 1 -0.000000114 0.000000131 0.000000492 34 1 -0.000000097 -0.000000184 -0.000000436 35 1 -0.000000737 0.000000630 0.000001444 36 1 0.000001881 0.000000298 0.000001701 37 1 0.000002620 -0.000000119 0.000000736 38 1 0.000003319 -0.000000572 -0.000000253 39 1 0.000001287 -0.000000835 -0.000001954 40 1 0.000000554 -0.000000375 -0.000000929 41 1 -0.000001818 -0.000000048 -0.000000973 42 1 -0.000003274 0.000000490 0.000000084 43 1 -0.000002304 0.000000751 0.000001303 44 1 0.000000246 0.000000265 0.000000959 45 1 0.000000762 -0.000000055 0.000000219 46 1 -0.000001438 0.000000294 0.000000266 47 1 -0.000001463 0.000000639 0.000001332 48 1 -0.000001997 0.000000568 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000276 RMS 0.000000047 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 74 DE= 3.37D-11 DEPred=-3.26D-12 R=-1.03D+01 Trust test=-1.03D+01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 ITU= -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00244 0.00336 0.00372 0.00578 Eigenvalues --- 0.00805 0.00838 0.00959 0.01244 0.01611 Eigenvalues --- 0.01696 0.01825 0.01930 0.02001 0.02045 Eigenvalues --- 0.02072 0.02112 0.02122 0.02128 0.02148 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02226 Eigenvalues --- 0.02235 0.02244 0.02263 0.02283 0.02357 Eigenvalues --- 0.02433 0.02509 0.03646 0.04418 0.04589 Eigenvalues --- 0.04985 0.05103 0.05384 0.05482 0.05574 Eigenvalues --- 0.05626 0.05886 0.06423 0.06937 0.07116 Eigenvalues --- 0.08228 0.08366 0.08768 0.09567 0.12424 Eigenvalues --- 0.14837 0.15343 0.15631 0.15750 0.15932 Eigenvalues --- 0.15989 0.15997 0.16001 0.16010 0.16033 Eigenvalues --- 0.16046 0.16062 0.16130 0.16545 0.18190 Eigenvalues --- 0.18507 0.19389 0.20368 0.22037 0.22239 Eigenvalues --- 0.22858 0.22953 0.23486 0.23753 0.23792 Eigenvalues --- 0.24212 0.24514 0.24876 0.24974 0.25142 Eigenvalues --- 0.25211 0.25413 0.25667 0.26290 0.26443 Eigenvalues --- 0.28968 0.29791 0.29892 0.30944 0.32766 Eigenvalues --- 0.33385 0.33667 0.34451 0.34516 0.34544 Eigenvalues --- 0.34650 0.34827 0.35047 0.35270 0.35394 Eigenvalues --- 0.35432 0.35459 0.35489 0.35521 0.35640 Eigenvalues --- 0.35798 0.35956 0.36357 0.36783 0.37666 Eigenvalues --- 0.39062 0.41161 0.41493 0.41979 0.42318 Eigenvalues --- 0.43107 0.45077 0.45263 0.45767 0.46100 Eigenvalues --- 0.46402 0.46700 0.46916 0.47104 0.47657 Eigenvalues --- 0.48008 0.48717 0.48968 0.50812 0.51690 Eigenvalues --- 0.52162 0.53305 0.54419 0.55355 0.58391 Eigenvalues --- 0.62687 0.67374 1.23084 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.47640581D-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= 1.64050209D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.195616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890921 8.120056 6.735566 2 9 0 -1.792280 10.948070 2.995959 3 9 0 2.395537 9.331940 -0.055780 4 8 0 1.184365 8.321253 4.471355 5 7 0 1.088255 11.290220 4.951495 6 7 0 2.380363 11.058415 5.302319 7 7 0 2.202650 12.983982 4.100519 8 7 0 -0.465263 7.306575 6.529040 9 7 0 3.545360 3.962385 12.095253 10 6 0 2.996076 12.105593 4.768806 11 6 0 1.008401 12.429736 4.233447 12 6 0 0.044448 10.326069 5.219841 13 6 0 0.057028 9.133083 4.227820 14 6 0 -1.258191 8.307034 4.409633 15 6 0 -1.273049 7.083615 3.494301 16 6 0 -1.414258 7.885438 5.841030 17 6 0 -2.157941 7.390900 8.100525 18 6 0 -0.863407 7.021898 7.818245 19 6 0 2.793416 4.484322 11.367636 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238777 6.213868 10.098965 22 6 0 0.646697 5.595318 10.963374 23 6 0 1.877527 5.119689 10.482013 24 6 0 2.200557 5.275779 9.125385 25 6 0 1.305184 5.895233 8.269615 26 6 0 0.174645 9.632800 2.797734 27 6 0 1.247086 9.243675 1.993660 28 6 0 1.349125 9.725636 0.697484 29 6 0 0.418745 10.595248 0.149053 30 6 0 -0.651653 10.995788 0.941803 31 6 0 -0.751194 10.512505 2.236063 32 1 0 4.063571 12.240975 4.877274 33 1 0 0.069774 12.810149 3.853189 34 1 0 1.018973 7.872682 5.320254 35 1 0 -2.098626 8.958666 4.150986 36 1 0 -2.715093 7.262439 9.017294 37 1 0 -1.179702 6.586962 10.490858 38 1 0 0.397446 5.479967 12.012702 39 1 0 3.150557 4.908542 8.751942 40 1 0 1.553065 6.010456 7.220102 41 1 0 1.996153 8.568481 2.387282 42 1 0 0.533568 10.950595 -0.868305 43 1 0 -1.405619 11.680480 0.570741 44 1 0 -0.909611 10.855322 5.177149 45 1 0 0.183270 9.948503 6.235617 46 1 0 -0.412618 6.443312 3.702537 47 1 0 -2.183879 6.499848 3.644636 48 1 0 -1.230617 7.386444 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815531 0.000000 3 F 8.691242 5.427965 0.000000 4 O 4.666378 4.235254 4.794099 0.000000 5 N 5.391354 3.498380 5.533231 3.009076 0.000000 6 N 6.202789 4.768902 5.629403 3.100478 1.358807 7 N 7.519689 4.617841 5.536193 4.787010 2.198833 8 N 2.566754 5.244437 7.459633 2.825758 4.557575 9 N 9.350839 12.652563 13.334235 9.093836 10.524629 10 C 7.376272 5.235570 5.597359 4.206186 2.082784 11 C 6.327611 3.401547 5.469731 4.119126 1.349246 12 C 3.972444 2.950611 5.860724 2.424650 1.446074 13 C 4.000677 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042827 5.860041 2.443377 3.833904 15 C 3.767959 3.930898 5.578223 2.919805 5.039315 16 C 1.742348 4.197267 7.167933 2.969643 4.318146 17 C 1.712320 6.232476 9.540813 5.020701 5.971505 18 C 2.547344 6.287454 8.829342 4.133202 5.499619 19 C 8.184518 11.527950 12.415802 8.054177 9.507613 20 C 3.979976 7.575136 9.565449 4.821159 6.289248 21 C 4.688270 8.676332 10.944443 6.175467 7.350294 22 C 6.063284 9.903548 11.766161 7.061594 8.292743 23 C 6.765809 10.172439 11.360302 6.845326 8.323763 24 C 6.302722 9.256755 10.039136 5.653986 7.404869 25 C 4.991036 7.933278 9.072597 4.508541 6.337418 26 C 5.214653 2.374453 3.628418 2.353869 2.867126 27 C 6.393066 3.625923 2.350944 2.644573 3.600328 28 C 7.550783 4.079922 1.348103 4.030080 4.540108 29 C 7.775771 3.621877 2.354912 4.943635 4.898436 30 C 6.844841 2.350077 3.612330 4.793938 4.380821 31 C 5.527004 1.360522 4.067947 3.680286 3.370754 32 H 8.294588 6.285057 5.964885 4.880453 3.124413 33 H 6.250663 2.769373 5.726006 4.666330 2.133955 34 H 4.165522 4.771112 5.738128 0.974269 3.438074 35 H 2.830380 2.320704 6.167148 3.359607 4.029041 36 H 2.443911 7.119826 10.617064 6.082139 6.871622 37 H 4.402371 8.692987 11.469473 6.695594 7.612411 38 H 6.755117 10.770177 12.824910 8.097163 9.170437 39 H 7.132956 9.697365 9.884962 5.816866 7.708587 40 H 4.943096 7.308540 8.042417 3.609893 5.765287 41 H 6.556840 4.514992 2.590546 2.250219 3.848029 42 H 8.806698 4.510223 2.597531 5.987399 5.856030 43 H 7.272401 2.562736 4.511868 5.762571 5.055958 44 H 3.719669 2.354845 6.374029 3.362200 2.057067 45 H 3.611623 3.923942 6.697459 2.600529 2.065956 46 H 4.260600 4.763986 5.509524 2.582266 5.225421 47 H 3.560734 4.512296 6.533367 3.917403 5.946629 48 H 4.658813 3.647507 4.815329 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866079 6.726695 0.000000 9 N 9.892159 12.128803 7.632263 0.000000 10 C 1.326771 1.359301 6.173319 10.967697 0.000000 11 C 2.214789 1.323288 5.804154 11.829632 2.083874 12 C 2.449415 3.602114 3.330338 10.001207 3.475953 13 C 3.203020 4.410139 2.984046 10.039974 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714616 15 C 5.693450 6.874759 3.148312 10.340963 6.713423 16 C 4.975654 6.488956 1.307299 8.894013 6.197614 17 C 6.471230 8.142320 2.311242 7.761457 7.739029 18 C 5.757203 7.666071 1.378988 6.862262 7.073800 19 C 8.954182 11.198403 6.480441 1.169301 10.083125 20 C 6.252329 8.352135 2.458021 5.398700 7.561387 21 C 7.303242 9.368905 3.740277 4.834670 8.578304 22 C 8.055964 10.203535 4.881411 3.514238 9.288484 23 C 7.896235 10.132930 5.088922 2.592984 9.093665 24 C 6.934482 9.201396 4.239309 3.514771 8.139963 25 C 6.051388 8.272676 2.855865 4.836300 7.326892 26 C 3.629121 4.128011 4.443360 11.399964 4.237960 27 C 3.940155 4.397937 5.220552 11.628253 4.353271 28 C 4.903495 4.788107 6.568935 12.959462 4.995228 29 C 5.533410 4.949995 7.231948 14.017214 5.501445 30 C 5.311417 4.698664 6.697929 13.837743 5.402179 31 C 4.416627 4.278970 5.365575 12.592382 4.795284 32 H 2.100548 2.149055 6.898331 10.995582 1.081499 33 H 3.241508 2.154194 6.142945 12.581505 3.146108 34 H 3.464476 5.386486 1.996145 8.220320 4.704314 35 H 5.078962 5.891239 3.324518 10.951200 6.020037 36 H 7.360308 9.005272 3.354861 7.717349 8.609485 37 H 7.719383 9.653942 4.089531 5.638147 8.979659 38 H 8.948758 11.053129 5.843913 3.495601 10.155089 39 H 7.093238 9.367337 4.875040 3.496972 8.227198 40 H 5.462984 7.667061 2.496225 5.650747 6.726204 41 H 3.852899 4.740725 4.980475 10.856375 4.379802 42 H 6.441962 5.622251 8.306458 15.031959 6.258992 43 H 6.091672 5.213258 7.450949 14.727375 6.097491 44 H 3.298613 3.921288 3.823436 10.734036 4.121203 45 H 2.632521 4.225006 2.736142 9.026217 3.836203 46 H 5.626652 7.055380 2.955860 9.605117 6.694591 47 H 6.660387 7.841777 3.453148 10.520258 7.714925 48 H 5.889596 6.772060 4.155993 11.298819 6.748022 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431190 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859382 3.902152 2.550975 1.528008 0.000000 16 C 5.394835 2.910391 2.514706 1.500332 2.483947 17 C 7.097174 4.665198 4.789482 3.907881 4.700506 18 C 6.752714 4.300401 4.265613 3.664159 4.343743 19 C 10.826474 8.915056 8.948507 8.913050 9.234818 20 C 7.606430 5.292342 5.288229 4.924284 5.460377 21 C 8.636942 6.387195 6.563510 6.147280 6.741496 22 C 9.598542 7.465312 7.630936 7.343945 7.854139 23 C 9.655917 7.626075 7.650913 7.540935 7.912727 24 C 8.748223 6.738510 6.592394 6.587091 6.858813 25 C 7.686251 5.524751 5.327070 5.223709 5.555461 26 C 3.252580 2.522732 1.519439 2.531579 3.013199 27 C 3.901872 3.609177 2.533760 3.604252 3.642645 28 C 4.464447 4.744936 3.805773 4.752955 4.655992 29 C 4.516117 5.091704 4.348000 5.118650 5.136577 30 C 3.955617 4.385737 3.843150 4.429800 4.712375 31 C 3.280471 3.093661 2.554041 3.137763 3.689551 32 H 3.127972 4.465151 5.112062 6.634435 7.549205 33 H 1.081818 2.835320 3.696123 4.727702 5.892807 34 H 4.684870 2.641758 1.925451 2.490656 3.034814 35 H 4.659264 2.757718 2.164063 1.094464 2.151425 36 H 7.965585 5.605492 5.841491 4.944115 5.710947 37 H 8.836345 6.577467 6.872981 6.320293 7.014783 38 H 10.449371 8.351783 8.606133 8.278895 8.827536 39 H 9.031832 7.174486 6.919852 7.059920 7.207081 40 H 7.100980 4.990138 4.576317 4.590879 4.797935 41 H 4.392411 3.862856 2.732501 3.840444 3.757392 42 H 5.333029 6.139608 5.431475 6.168909 6.103256 43 H 4.450202 5.054825 4.690714 5.112628 5.449399 44 H 2.654830 1.091862 2.191284 2.684094 4.146063 45 H 3.293333 1.092533 2.170736 2.847182 4.224128 46 H 6.175632 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699646 3.506522 2.169802 1.092244 48 H 5.800592 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450744 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450628 2.426210 25 C 4.153830 3.776089 2.485135 3.715272 1.403666 26 C 3.852212 6.211817 5.753250 10.334796 6.777227 27 C 4.871325 7.233311 6.581509 10.626100 7.424088 28 C 6.121983 8.517953 7.931629 11.975371 8.805235 29 C 6.565179 8.951708 8.557409 12.993810 9.577491 30 C 5.853056 8.155453 7.944941 12.765802 9.093025 31 C 4.509648 6.790823 6.584655 11.501691 7.752112 32 H 7.064428 8.521725 7.756493 10.193319 8.079549 33 H 5.514222 7.236770 7.077878 11.541427 8.081068 34 H 2.488369 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601949 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631411 2.673830 3.409633 40 H 3.771259 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897613 6.990266 42 H 7.629180 10.017762 9.635473 14.022762 10.651787 43 H 6.494487 8.698513 8.632653 13.637798 9.852159 44 H 3.084740 4.701774 4.655391 9.624146 5.808390 45 H 2.638945 3.937065 3.487873 7.937743 4.365931 46 H 2.766976 4.825595 4.180552 8.536395 5.059800 47 H 2.708564 4.544182 4.408536 9.406410 5.572398 48 H 3.437493 5.731139 5.398193 10.209321 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121500 9.072823 7.945258 6.722276 27 C 8.779720 9.701893 9.458162 8.216739 7.113581 28 C 10.160797 11.087896 10.827325 9.568474 8.485934 29 C 10.891721 11.916409 11.784730 10.585186 9.424407 30 C 10.338803 11.457865 11.486553 10.383864 9.140115 31 C 8.975861 10.114287 10.197467 9.143244 7.870936 32 H 9.061031 9.637448 9.322263 8.368466 7.706174 33 H 9.089327 10.146003 10.312733 9.439440 8.297417 34 H 5.212454 6.096702 5.912684 4.755951 3.562435 35 H 6.809655 8.078213 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275315 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084676 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367149 9.176606 8.799597 7.502380 6.498118 42 H 11.971387 12.987702 12.831032 11.612761 10.471563 43 H 11.046829 12.216711 12.331113 11.278593 10.004509 44 H 6.798338 7.973089 8.295011 7.509529 6.250692 45 H 5.389906 6.443343 6.649799 5.852739 4.671706 46 H 6.402902 7.386541 7.277227 6.131810 4.910135 47 H 6.747115 7.899004 8.071529 7.124622 5.824907 48 H 7.806617 8.904870 8.910319 7.801067 6.525427 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123555 5.023109 5.582633 6.192677 6.266719 33 H 3.349706 4.190901 4.594500 4.329918 3.505500 34 H 3.189673 3.605258 4.991237 5.874859 5.631662 35 H 2.730112 3.991125 4.939829 5.003102 4.067242 36 H 7.256178 8.303950 9.581464 9.978690 9.132865 37 H 8.384243 9.227664 10.590392 11.205995 10.530955 38 H 10.109960 10.736321 12.122935 12.919471 12.413287 39 H 8.162552 8.251724 9.556352 10.668230 10.607056 40 H 5.880370 6.153293 7.509241 8.503336 8.314526 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886484 4.169335 5.142517 5.207103 4.245519 45 H 3.452359 4.429750 5.663904 6.125357 5.460620 46 H 3.366954 3.676535 4.786203 5.527838 5.329524 47 H 4.011891 4.693169 5.619034 5.980390 5.465025 48 H 2.673081 3.129208 3.896201 4.276420 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757219 0.000000 33 H 2.927158 4.162106 0.000000 34 H 4.428814 5.343014 5.237542 0.000000 35 H 2.810147 7.019525 4.429963 3.502281 0.000000 36 H 7.772060 9.374213 8.074686 5.289966 5.190199 37 H 9.150691 9.537929 9.184111 5.763886 6.831059 38 H 11.055700 10.491236 10.973450 7.134440 8.952000 39 H 9.438472 8.343334 9.794101 5.010615 8.070082 40 H 7.100612 7.114130 7.731241 2.713404 5.607696 41 H 3.368978 4.895048 4.883807 3.168808 4.475501 42 H 3.388161 6.865688 5.095640 6.928739 6.007454 43 H 2.136758 6.983726 3.771923 6.552546 4.550460 44 H 2.965233 5.171316 2.556055 3.554724 2.462534 45 H 4.145812 4.707150 3.725301 2.417710 3.245383 46 H 4.338607 7.418165 6.386862 2.590282 3.061165 47 H 4.487548 8.573831 6.703906 3.866605 2.511860 48 H 3.169499 7.583621 5.752465 3.683028 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926388 10.234427 7.432140 5.485979 42 H 11.039988 12.288497 13.995236 11.657795 9.532400 43 H 9.621749 11.153640 13.138337 11.556381 9.225887 44 H 5.560151 6.821096 8.793613 8.039174 5.806131 45 H 4.832512 5.591486 7.306736 6.366937 4.284129 46 H 5.849700 6.833033 8.404943 6.367749 4.052719 47 H 5.452447 6.920022 8.816344 7.554670 5.195018 48 H 6.739087 8.085732 9.890800 8.069286 5.696025 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632113 6.216056 4.705944 0.000000 45 H 4.472213 7.182799 6.133118 1.771176 0.000000 46 H 3.471083 6.488718 6.182405 4.678388 4.365540 47 H 4.830409 6.896398 6.073999 4.789834 4.920345 48 H 3.436943 5.176186 4.688483 4.427336 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171240114 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000005 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1855. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 910 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3086 1484. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.30D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000751 0.000000536 0.000001898 2 9 -0.000000939 0.000000692 0.000001394 3 9 -0.000002991 0.000000018 -0.000001240 4 8 -0.000000617 0.000000004 -0.000000680 5 7 0.000000542 0.000000033 -0.000000263 6 7 0.000000254 -0.000000377 -0.000000964 7 7 0.000000094 0.000000004 -0.000000722 8 7 0.000000347 0.000000065 0.000000390 9 7 0.000003060 -0.000001233 -0.000002313 10 6 0.000000204 -0.000000673 -0.000001268 11 6 -0.000000113 -0.000000330 -0.000000242 12 6 0.000000233 -0.000000021 0.000000331 13 6 -0.000000541 0.000000294 0.000000253 14 6 -0.000000783 0.000000216 0.000000935 15 6 -0.000001434 0.000000554 0.000000846 16 6 0.000000120 0.000000265 0.000000966 17 6 0.000001318 0.000000179 0.000001416 18 6 0.000001119 0.000000111 0.000000591 19 6 0.000002602 -0.000000763 -0.000001851 20 6 0.000001530 -0.000000211 -0.000000012 21 6 0.000002304 -0.000000267 0.000000186 22 6 0.000002820 -0.000000590 -0.000000413 23 6 0.000002303 -0.000000758 -0.000001213 24 6 0.000001584 -0.000000719 -0.000001287 25 6 0.000001181 -0.000000428 -0.000000793 26 6 -0.000001350 0.000000222 0.000000300 27 6 -0.000001902 0.000000170 -0.000000409 28 6 -0.000002727 0.000000246 -0.000000391 29 6 -0.000002716 0.000000427 0.000000071 30 6 -0.000002244 0.000000581 0.000000836 31 6 -0.000001544 0.000000465 0.000000820 32 1 0.000000383 -0.000000654 -0.000001875 33 1 -0.000000127 0.000000263 0.000000565 34 1 -0.000000341 -0.000000049 -0.000000486 35 1 -0.000000634 0.000000508 0.000001526 36 1 0.000001843 0.000000279 0.000001707 37 1 0.000002604 -0.000000140 0.000000739 38 1 0.000003284 -0.000000550 -0.000000323 39 1 0.000001230 -0.000000807 -0.000001981 40 1 0.000000572 -0.000000396 -0.000000927 41 1 -0.000001809 -0.000000088 -0.000000997 42 1 -0.000003299 0.000000491 0.000000079 43 1 -0.000002276 0.000000734 0.000001286 44 1 0.000000341 0.000000258 0.000000905 45 1 0.000000699 -0.000000009 0.000000187 46 1 -0.000001446 0.000000280 0.000000272 47 1 -0.000001466 0.000000634 0.000001314 48 1 -0.000002023 0.000000531 0.000000834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000272 RMS 0.000000057 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 75 DE= -2.32D-11 DEPred=-5.20D-12 R= 4.46D+00 Trust test= 4.46D+00 RLast= 5.72D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 ITU= -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00169 0.00228 0.00333 0.00373 0.00575 Eigenvalues --- 0.00803 0.00834 0.00958 0.01240 0.01609 Eigenvalues --- 0.01695 0.01825 0.01930 0.02016 0.02046 Eigenvalues --- 0.02091 0.02113 0.02123 0.02128 0.02152 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02226 Eigenvalues --- 0.02236 0.02244 0.02263 0.02283 0.02376 Eigenvalues --- 0.02434 0.02513 0.03646 0.04421 0.04591 Eigenvalues --- 0.04986 0.05104 0.05384 0.05475 0.05571 Eigenvalues --- 0.05629 0.05888 0.06381 0.06952 0.07112 Eigenvalues --- 0.08237 0.08362 0.08789 0.09567 0.12395 Eigenvalues --- 0.14814 0.15372 0.15627 0.15738 0.15932 Eigenvalues --- 0.15988 0.15997 0.16001 0.16010 0.16033 Eigenvalues --- 0.16046 0.16064 0.16131 0.16536 0.18119 Eigenvalues --- 0.18447 0.19389 0.20342 0.22037 0.22256 Eigenvalues --- 0.22857 0.22964 0.23508 0.23753 0.23792 Eigenvalues --- 0.24275 0.24520 0.24864 0.24976 0.25126 Eigenvalues --- 0.25217 0.25417 0.25672 0.26292 0.26457 Eigenvalues --- 0.29017 0.29785 0.29891 0.30939 0.32758 Eigenvalues --- 0.33400 0.33646 0.34452 0.34515 0.34544 Eigenvalues --- 0.34650 0.34821 0.35052 0.35271 0.35393 Eigenvalues --- 0.35428 0.35459 0.35489 0.35521 0.35645 Eigenvalues --- 0.35798 0.35956 0.36359 0.36777 0.37680 Eigenvalues --- 0.39042 0.41157 0.41502 0.41992 0.42318 Eigenvalues --- 0.43123 0.45081 0.45259 0.45775 0.46099 Eigenvalues --- 0.46402 0.46698 0.46915 0.47105 0.47656 Eigenvalues --- 0.48007 0.48711 0.49028 0.50840 0.51619 Eigenvalues --- 0.52160 0.53304 0.54417 0.55366 0.58385 Eigenvalues --- 0.62681 0.67349 1.23132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-3.80807736D-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= 1.69333393D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001876 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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-3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11499 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.298764D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890931 8.120034 6.735564 2 9 0 -1.792292 10.948073 2.995950 3 9 0 2.395537 9.331947 -0.055776 4 8 0 1.184356 8.321259 4.471353 5 7 0 1.088261 11.290214 4.951494 6 7 0 2.380359 11.058403 5.302352 7 7 0 2.202689 12.983954 4.100519 8 7 0 -0.465263 7.306581 6.529042 9 7 0 3.545374 3.962403 12.095252 10 6 0 2.996092 12.105568 4.768836 11 6 0 1.008432 12.429719 4.233427 12 6 0 0.044440 10.326075 5.219835 13 6 0 0.057018 9.133087 4.227818 14 6 0 -1.258200 8.307037 4.409635 15 6 0 -1.273060 7.083620 3.494301 16 6 0 -1.414262 7.885436 5.841032 17 6 0 -2.157948 7.390879 8.100522 18 6 0 -0.863408 7.021893 7.818245 19 6 0 2.793428 4.484338 11.367637 20 6 0 0.071503 6.373065 8.738634 21 6 0 -0.238778 6.213859 10.098964 22 6 0 0.646699 5.595314 10.963373 23 6 0 1.877535 5.119700 10.482014 24 6 0 2.200569 5.275799 9.125388 25 6 0 1.305193 5.895248 8.269617 26 6 0 0.174635 9.632802 2.797732 27 6 0 1.247079 9.243680 1.993661 28 6 0 1.349121 9.725641 0.697485 29 6 0 0.418741 10.595251 0.149050 30 6 0 -0.651660 10.995789 0.941798 31 6 0 -0.751204 10.512507 2.236057 32 1 0 4.063586 12.240944 4.877328 33 1 0 0.069817 12.810136 3.853146 34 1 0 1.018964 7.872691 5.320254 35 1 0 -2.098637 8.958667 4.150993 36 1 0 -2.715102 7.262407 9.017288 37 1 0 -1.179708 6.586942 10.490854 38 1 0 0.397446 5.479955 12.012699 39 1 0 3.150574 4.908573 8.751947 40 1 0 1.553077 6.010478 7.220105 41 1 0 1.996146 8.568488 2.387284 42 1 0 0.533566 10.950598 -0.868307 43 1 0 -1.405626 11.680480 0.570733 44 1 0 -0.909613 10.855339 5.177131 45 1 0 0.183248 9.948514 6.235614 46 1 0 -0.412628 6.443317 3.702532 47 1 0 -2.183889 6.499851 3.644638 48 1 0 -1.230634 7.386451 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815551 0.000000 3 F 8.691247 5.427965 0.000000 4 O 4.666381 4.235257 4.794095 0.000000 5 N 5.391374 3.498400 5.533221 3.009063 0.000000 6 N 6.202791 4.768929 5.629424 3.100474 1.358807 7 N 7.519718 4.617874 5.536166 4.786987 2.198833 8 N 2.566753 5.244446 7.459632 2.825756 4.557568 9 N 9.350838 12.652572 13.334227 9.093837 10.524614 10 C 7.376283 5.235604 5.597367 4.206172 2.082784 11 C 6.327646 3.401570 5.469690 4.119102 1.349246 12 C 3.972463 2.950615 5.860718 2.424649 1.446074 13 C 4.000684 2.869080 4.884403 1.410413 2.498072 14 C 2.847934 3.042833 5.860045 2.443376 3.833906 15 C 3.767950 3.930897 5.578227 2.919807 5.039314 16 C 1.742348 4.197278 7.167935 2.969642 4.318149 17 C 1.712320 6.232495 9.540816 5.020704 5.971521 18 C 2.547344 6.287467 8.829341 4.133203 5.499621 19 C 8.184517 11.527959 12.415796 8.054179 9.507598 20 C 3.979975 7.575147 9.565447 4.821161 6.289243 21 C 4.688269 8.676346 10.944442 6.175471 7.350296 22 C 6.063283 9.903561 11.766159 7.061598 8.292740 23 C 6.765808 10.172449 11.360297 6.845328 8.323751 24 C 6.302722 9.256762 10.039129 5.653986 7.404850 25 C 4.991036 7.933285 9.072591 4.508540 6.337401 26 C 5.214661 2.374453 3.628419 2.353867 2.867127 27 C 6.393071 3.625923 2.350944 2.644570 3.600319 28 C 7.550790 4.079921 1.348103 4.030077 4.540103 29 C 7.775783 3.621876 2.354912 4.943633 4.898438 30 C 6.844855 2.350077 3.612331 4.793936 4.380831 31 C 5.527018 1.360522 4.067947 3.680286 3.370765 32 H 8.294592 6.285094 5.964911 4.880442 3.124412 33 H 6.250714 2.769388 5.725944 4.666304 2.133955 34 H 4.165521 4.771113 5.738125 0.974269 3.438059 35 H 2.830379 2.320713 6.167158 3.359607 4.029048 36 H 2.443911 7.119847 10.617067 6.082143 6.871643 37 H 4.402370 8.693004 11.469474 6.695599 7.612421 38 H 6.755116 10.770191 12.824909 8.097168 9.170438 39 H 7.132956 9.697370 9.884953 5.816865 7.708561 40 H 4.943097 7.308544 8.042409 3.609889 5.765263 41 H 6.556842 4.514993 2.590545 2.250215 3.848015 42 H 8.806709 4.510222 2.597532 5.987396 5.856032 43 H 7.272417 2.562735 4.511868 5.762570 5.055972 44 H 3.719709 2.354840 6.374013 3.362200 2.057068 45 H 3.611630 3.923940 6.697460 2.600537 2.065955 46 H 4.260593 4.763985 5.509523 2.582268 5.225417 47 H 3.560719 4.512297 6.533374 3.917404 5.946630 48 H 4.658805 3.647500 4.815338 3.288239 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866056 6.726683 0.000000 9 N 9.892117 12.128766 7.632263 0.000000 10 C 1.326771 1.359301 6.173296 10.967645 0.000000 11 C 2.214789 1.323288 5.804151 11.829616 2.083874 12 C 2.449414 3.602114 3.330340 10.001212 3.475952 13 C 3.203027 4.410135 2.984047 10.039977 4.215033 14 C 4.648233 5.826393 2.474176 10.050815 5.714619 15 C 5.693454 6.874757 3.148318 10.340970 6.713424 16 C 4.975645 6.488960 1.307299 8.894013 6.197608 17 C 6.471223 8.142339 2.311242 7.761456 7.739029 18 C 5.757183 7.666069 1.378989 6.862262 7.073782 19 C 8.954140 11.198368 6.480441 1.169301 10.083074 20 C 6.252299 8.352121 2.458021 5.398700 7.561357 21 C 7.303216 9.368900 3.740277 4.834670 8.578280 22 C 8.055934 10.203523 4.881412 3.514238 9.288452 23 C 7.896196 10.132902 5.088923 2.592984 9.093620 24 C 6.934438 9.201357 4.239310 3.514769 8.139911 25 C 6.051348 8.272644 2.855867 4.836299 7.326846 26 C 3.629143 4.128011 4.443361 11.399965 4.237977 27 C 3.940175 4.397919 5.220551 11.628250 4.353280 28 C 4.903520 4.788091 6.568935 12.959458 4.995244 29 C 5.533441 4.949997 7.231951 14.017213 5.501474 30 C 5.311449 4.698683 6.697933 13.837744 5.402215 31 C 4.416656 4.278989 5.365579 12.592385 4.795314 32 H 2.100548 2.149055 6.898302 10.995509 1.081499 33 H 3.241508 2.154194 6.142951 12.581503 3.146108 34 H 3.464459 5.386462 1.996141 8.220323 4.704290 35 H 5.078968 5.891255 3.324517 10.951199 6.020048 36 H 7.360303 9.005298 3.354861 7.717348 8.609489 37 H 7.719365 9.653951 4.089531 5.638147 8.979646 38 H 8.948731 11.053122 5.843913 3.495602 10.155061 39 H 7.093190 9.367286 4.875041 3.496970 8.227136 40 H 5.462940 7.667019 2.496226 5.650745 6.726153 41 H 3.852911 4.740694 4.980472 10.856370 4.379797 42 H 6.441995 5.622253 8.306461 15.031957 6.259023 43 H 6.091706 5.213288 7.450955 14.727378 6.097532 44 H 3.298611 3.921290 3.823454 10.734053 4.121202 45 H 2.632514 4.225006 2.736142 9.026227 3.836198 46 H 5.626653 7.055367 2.955868 9.605128 6.694585 47 H 6.660388 7.841778 3.453154 10.520265 7.714926 48 H 5.889608 6.772060 4.155999 11.298827 6.748031 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431180 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859376 3.902152 2.550975 1.528008 0.000000 16 C 5.394844 2.910398 2.514708 1.500333 2.483947 17 C 7.097203 4.665217 4.789489 3.907882 4.700501 18 C 6.752724 4.300412 4.265617 3.664161 4.343744 19 C 10.826460 8.915060 8.948510 8.913052 9.234826 20 C 7.606430 5.292351 5.288232 4.924286 5.460382 21 C 8.636953 6.387208 6.563516 6.147281 6.741498 22 C 9.598547 7.465323 7.630941 7.343947 7.854143 23 C 9.655907 7.626081 7.650916 7.540937 7.912734 24 C 8.748202 6.738511 6.592395 6.587094 6.858823 25 C 7.686234 5.524753 5.327071 5.223712 5.555471 26 C 3.252565 2.522729 1.519439 2.531581 3.013198 27 C 3.901839 3.609171 2.533759 3.604255 3.642648 28 C 4.464414 4.744930 3.805772 4.752959 4.655995 29 C 4.516098 5.091700 4.348001 5.118656 5.136579 30 C 3.955614 4.385735 3.843151 4.429806 4.712375 31 C 3.280473 3.093660 2.554042 3.137767 3.689550 32 H 3.127972 4.465150 5.112067 6.634438 7.549209 33 H 1.081818 2.835320 3.696110 4.727707 5.892799 34 H 4.684848 2.641756 1.925449 2.490654 3.034816 35 H 4.659278 2.757717 2.164063 1.094464 2.151424 36 H 7.965622 5.605514 5.841500 4.944116 5.710940 37 H 8.836368 6.577485 6.872989 6.320294 7.014782 38 H 10.449382 8.351796 8.606140 8.278897 8.827538 39 H 9.031800 7.174483 6.919852 7.059923 7.207094 40 H 7.100953 4.990135 4.576315 4.590882 4.797948 41 H 4.392372 3.862850 2.732500 3.840446 3.757396 42 H 5.333009 6.139604 5.431476 6.168915 6.103258 43 H 4.450210 5.054825 4.690715 5.112634 5.449399 44 H 2.654834 1.091861 2.191283 2.684103 4.146068 45 H 3.293336 1.092533 2.170737 2.847177 4.224127 46 H 6.175618 4.193677 2.780531 2.165280 1.092562 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800583 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153831 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211824 5.753254 10.334798 6.777230 27 C 4.871327 7.233314 6.581509 10.626098 7.424088 28 C 6.121986 8.517958 7.931630 11.975368 8.805235 29 C 6.565184 8.951717 8.557414 12.993809 9.577494 30 C 5.853063 8.155466 7.944949 12.765804 9.093031 31 C 4.509655 6.790835 6.584663 11.501695 7.752118 32 H 7.064418 8.521714 7.756465 10.193250 8.079507 33 H 5.514241 7.236815 7.077900 11.541428 8.081082 34 H 2.488365 4.249095 3.241472 7.155453 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178420 5.896321 4.631412 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901613 7.161309 6.329639 9.897609 6.990263 42 H 7.629185 10.017771 9.635478 14.022760 10.651790 43 H 6.494496 8.698528 8.632662 13.637802 9.852166 44 H 3.084763 4.701813 4.655419 9.624164 5.808415 45 H 2.638943 3.937077 3.487881 7.937752 4.365940 46 H 2.766977 4.825592 4.180556 8.536406 5.059807 47 H 2.708563 4.544172 4.408536 9.406417 5.572402 48 H 3.437493 5.731135 5.398195 10.209330 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072674 9.121505 9.072825 7.945258 6.722276 27 C 8.779722 9.701894 9.458161 8.216736 7.113578 28 C 10.160799 11.087897 10.827323 9.568470 8.485931 29 C 10.891726 11.916413 11.784730 10.585184 9.424406 30 C 10.338811 11.457872 11.486556 10.383865 9.140116 31 C 8.975870 10.114294 10.197472 9.143246 7.870939 32 H 9.060992 9.637399 9.322201 8.368398 7.706115 33 H 9.089353 10.146023 10.312737 9.439432 8.297412 34 H 5.212457 6.096706 5.912687 4.755953 3.562436 35 H 6.809655 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367148 9.176604 8.799594 7.502375 6.498112 42 H 11.971392 12.987706 12.831032 11.612759 10.471562 43 H 11.046839 12.216720 12.331118 11.278595 10.004512 44 H 6.798367 7.973116 8.295031 7.509543 6.250707 45 H 5.389918 6.443356 6.649809 5.852746 4.671711 46 H 6.402907 7.386548 7.277237 6.131824 4.910148 47 H 6.747115 7.899005 8.071535 7.124633 5.824918 48 H 7.806620 8.904874 8.910328 7.801078 6.525438 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123579 5.023130 5.582666 6.192722 6.266766 33 H 3.349677 4.190852 4.594445 4.329871 3.505471 34 H 3.189671 3.605255 4.991234 5.874857 5.631661 35 H 2.730117 3.991131 4.939838 5.003113 4.067252 36 H 7.256186 8.303954 9.581470 9.978700 9.132879 37 H 8.384250 9.227668 10.590397 11.206003 10.530966 38 H 10.109966 10.736322 12.122937 12.919476 12.413295 39 H 8.162551 8.251719 9.556345 10.668226 10.607055 40 H 5.880368 6.153287 7.509235 8.503333 8.314526 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886473 4.169322 5.142502 5.207087 4.245505 45 H 3.452359 4.429751 5.663904 6.125356 5.460618 46 H 3.366951 3.676534 4.786201 5.527835 5.329521 47 H 4.011891 4.693172 5.619039 5.980395 5.465028 48 H 2.673080 3.129215 3.896208 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757257 0.000000 33 H 2.927140 4.162106 0.000000 34 H 4.428813 5.342990 5.237523 0.000000 35 H 2.810155 7.019536 4.429979 3.502277 0.000000 36 H 7.772074 9.374205 8.074741 5.289968 5.190198 37 H 9.150702 9.537901 9.184151 5.763889 6.831058 38 H 11.055709 10.491190 10.973477 7.134444 8.951999 39 H 9.438472 8.343256 9.794081 5.010616 8.070083 40 H 7.100613 7.114068 7.731224 2.713402 5.607698 41 H 3.368978 4.895055 4.883756 3.168805 4.475506 42 H 3.388161 6.865737 5.095592 6.928737 6.007466 43 H 2.136758 6.983779 3.771908 6.552545 4.550472 44 H 2.965222 5.171314 2.556061 3.554727 2.462539 45 H 4.145810 4.707144 3.725306 2.417715 3.245372 46 H 4.338604 7.418161 6.386847 2.590287 3.061165 47 H 4.487549 8.573833 6.703906 3.866606 2.511860 48 H 3.169495 7.583636 5.752448 3.683033 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237637 8.926389 10.234426 7.432133 5.485971 42 H 11.039999 12.288505 13.995241 11.657790 9.532397 43 H 9.621766 11.153653 13.138347 11.556381 9.225887 44 H 5.560195 6.821131 8.793643 8.039182 5.806140 45 H 4.832527 5.591501 7.306750 6.366942 4.284131 46 H 5.849695 6.833035 8.404949 6.367766 4.052736 47 H 5.452434 6.920017 8.816344 7.554685 5.195033 48 H 6.739081 8.085732 9.890803 8.069300 5.696039 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632102 6.216040 4.705931 0.000000 45 H 4.472216 7.182798 6.133116 1.771176 0.000000 46 H 3.471083 6.488715 6.182401 4.678394 4.365544 47 H 4.830413 6.896404 6.074002 4.789842 4.920342 48 H 3.436951 5.176189 4.688479 4.427333 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8165908999 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000007 -0.000003 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2121 336. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 577. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3038 1535. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 0.000000500 0.000001821 2 9 -0.000001084 0.000000519 0.000001551 3 9 -0.000003253 0.000000116 -0.000001062 4 8 -0.000000675 -0.000000201 -0.000000297 5 7 0.000000031 -0.000000206 -0.000000158 6 7 0.000000434 -0.000000371 -0.000001092 7 7 -0.000000124 -0.000000433 -0.000000860 8 7 0.000000445 0.000000061 0.000000359 9 7 0.000003085 -0.000001110 -0.000002212 10 6 0.000000469 -0.000000353 -0.000001151 11 6 0.000000104 0.000000261 0.000000133 12 6 0.000000150 0.000000211 0.000000323 13 6 -0.000000613 0.000000043 0.000000155 14 6 -0.000000587 0.000000561 0.000000890 15 6 -0.000001451 0.000000395 0.000000825 16 6 0.000000082 0.000000362 0.000001030 17 6 0.000001381 0.000000344 0.000001379 18 6 0.000001145 -0.000000043 0.000000522 19 6 0.000002735 -0.000001142 -0.000001869 20 6 0.000001525 -0.000000244 -0.000000032 21 6 0.000002321 -0.000000292 0.000000133 22 6 0.000002610 -0.000000454 -0.000000465 23 6 0.000002380 -0.000000675 -0.000001153 24 6 0.000001487 -0.000000608 -0.000001425 25 6 0.000001162 -0.000000445 -0.000000786 26 6 -0.000001376 0.000000289 0.000000030 27 6 -0.000001998 0.000000042 -0.000000514 28 6 -0.000002378 0.000000097 -0.000000597 29 6 -0.000002813 0.000000467 0.000000147 30 6 -0.000002209 0.000000565 0.000000769 31 6 -0.000001438 0.000000442 0.000000780 32 1 0.000000408 -0.000000663 -0.000001936 33 1 -0.000000085 0.000000093 0.000000491 34 1 -0.000000029 -0.000000185 -0.000000445 35 1 -0.000000751 0.000000678 0.000001421 36 1 0.000001872 0.000000301 0.000001715 37 1 0.000002612 -0.000000109 0.000000734 38 1 0.000003312 -0.000000565 -0.000000266 39 1 0.000001271 -0.000000819 -0.000001959 40 1 0.000000545 -0.000000360 -0.000000942 41 1 -0.000001823 -0.000000019 -0.000000983 42 1 -0.000003265 0.000000487 0.000000073 43 1 -0.000002305 0.000000752 0.000001302 44 1 0.000000222 0.000000261 0.000000982 45 1 0.000000774 -0.000000067 0.000000209 46 1 -0.000001444 0.000000313 0.000000266 47 1 -0.000001463 0.000000634 0.000001335 48 1 -0.000001991 0.000000569 0.000000830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000069 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 76 DE= 5.46D-12 DEPred=-8.30D-12 R=-6.58D-01 Trust test=-6.58D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 ITU= -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00245 0.00341 0.00373 0.00580 Eigenvalues --- 0.00804 0.00838 0.00956 0.01245 0.01613 Eigenvalues --- 0.01696 0.01825 0.01931 0.01999 0.02045 Eigenvalues --- 0.02070 0.02112 0.02122 0.02128 0.02146 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02226 Eigenvalues --- 0.02235 0.02244 0.02262 0.02283 0.02360 Eigenvalues --- 0.02434 0.02510 0.03630 0.04407 0.04590 Eigenvalues --- 0.04984 0.05106 0.05375 0.05445 0.05572 Eigenvalues --- 0.05626 0.05890 0.06367 0.06955 0.07123 Eigenvalues --- 0.08222 0.08382 0.08764 0.09559 0.12435 Eigenvalues --- 0.14831 0.15322 0.15617 0.15746 0.15932 Eigenvalues --- 0.15988 0.15997 0.16001 0.16010 0.16033 Eigenvalues --- 0.16046 0.16063 0.16131 0.16524 0.18149 Eigenvalues --- 0.18570 0.19408 0.20357 0.22038 0.22238 Eigenvalues --- 0.22857 0.22946 0.23491 0.23755 0.23794 Eigenvalues --- 0.24234 0.24517 0.24827 0.24973 0.25095 Eigenvalues --- 0.25214 0.25421 0.25677 0.26291 0.26455 Eigenvalues --- 0.28969 0.29781 0.29897 0.30924 0.32771 Eigenvalues --- 0.33417 0.33654 0.34451 0.34516 0.34543 Eigenvalues --- 0.34650 0.34827 0.35051 0.35271 0.35394 Eigenvalues --- 0.35430 0.35460 0.35489 0.35520 0.35641 Eigenvalues --- 0.35809 0.35956 0.36360 0.36787 0.37656 Eigenvalues --- 0.39046 0.41222 0.41501 0.41964 0.42319 Eigenvalues --- 0.43103 0.45070 0.45256 0.45791 0.46065 Eigenvalues --- 0.46371 0.46697 0.46916 0.47103 0.47655 Eigenvalues --- 0.48006 0.48720 0.48978 0.50833 0.51630 Eigenvalues --- 0.52155 0.53310 0.54419 0.55371 0.58384 Eigenvalues --- 0.62670 0.67332 1.23177 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-6.16185848D-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= 1.62756939D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002205 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92784 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10104 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14176 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00001 0.00001 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95884 D8 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01254 D11 -3.13623 -0.00000 0.00000 -0.00001 -0.00001 -3.13624 D12 -3.03452 0.00000 0.00000 0.00000 0.00000 -3.03452 D13 0.12498 -0.00000 0.00000 -0.00000 -0.00000 0.12497 D14 -1.34262 0.00000 0.00000 0.00002 0.00002 -1.34260 D15 2.80388 0.00000 0.00000 0.00002 0.00002 2.80390 D16 0.76578 0.00000 0.00000 0.00002 0.00002 0.76580 D17 1.66665 0.00000 0.00000 0.00002 0.00002 1.66666 D18 -0.47004 -0.00000 0.00000 0.00002 0.00002 -0.47002 D19 -2.50814 0.00000 0.00000 0.00002 0.00002 -2.50812 D20 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D21 3.12650 0.00000 0.00000 0.00000 0.00000 3.12651 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13341 D24 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D25 3.13129 0.00000 0.00000 0.00001 0.00001 3.13130 D26 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D27 3.14131 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D28 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D29 -3.13980 0.00000 0.00000 0.00000 0.00000 -3.13980 D30 1.22663 0.00000 0.00000 0.00002 0.00002 1.22665 D31 -2.94484 0.00000 0.00000 0.00002 0.00002 -2.94482 D32 -0.82572 -0.00000 0.00000 0.00002 0.00002 -0.82571 D33 -2.95255 0.00000 0.00000 0.00002 0.00002 -2.95252 D34 -0.84083 0.00000 0.00000 0.00002 0.00002 -0.84081 D35 1.27829 -0.00000 0.00000 0.00002 0.00002 1.27831 D36 -0.87183 0.00000 0.00000 0.00002 0.00002 -0.87182 D37 1.23988 0.00000 0.00000 0.00002 0.00002 1.23990 D38 -2.92418 -0.00000 0.00000 0.00002 0.00002 -2.92417 D39 -0.99559 -0.00000 0.00000 0.00001 0.00001 -0.99558 D40 1.14384 -0.00000 0.00000 0.00001 0.00001 1.14385 D41 -3.08139 -0.00000 0.00000 0.00001 0.00001 -3.08138 D42 -3.10111 0.00000 0.00000 0.00001 0.00001 -3.10110 D43 -0.96168 0.00000 0.00000 0.00001 0.00001 -0.96167 D44 1.09628 0.00000 0.00000 0.00001 0.00001 1.09628 D45 1.06215 0.00000 0.00000 0.00001 0.00001 1.06216 D46 -3.08160 0.00000 0.00000 0.00001 0.00001 -3.08159 D47 -1.02365 -0.00000 0.00000 0.00001 0.00001 -1.02364 D48 0.02179 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3.13824 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D88 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D89 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D90 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D93 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D94 0.00237 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D95 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D96 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D99 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.12453 -0.00000 0.00000 -0.00000 -0.00000 -3.12453 D102 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D103 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11499 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.279498D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890919 8.120062 6.735566 2 9 0 -1.792279 10.948068 2.995960 3 9 0 2.395537 9.331940 -0.055781 4 8 0 1.184366 8.321252 4.471355 5 7 0 1.088253 11.290221 4.951495 6 7 0 2.380364 11.058416 5.302314 7 7 0 2.202644 12.983987 4.100520 8 7 0 -0.465263 7.306573 6.529039 9 7 0 3.545357 3.962381 12.095254 10 6 0 2.996073 12.105597 4.768802 11 6 0 1.008395 12.429739 4.233451 12 6 0 0.044449 10.326067 5.219842 13 6 0 0.057030 9.133082 4.227820 14 6 0 -1.258190 8.307034 4.409632 15 6 0 -1.273047 7.083614 3.494302 16 6 0 -1.414256 7.885438 5.841029 17 6 0 -2.157939 7.390907 8.100526 18 6 0 -0.863406 7.021899 7.818245 19 6 0 2.793414 4.484318 11.367635 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238778 6.213869 10.098965 22 6 0 0.646696 5.595317 10.963374 23 6 0 1.877525 5.119687 10.482012 24 6 0 2.200556 5.275776 9.125385 25 6 0 1.305183 5.895231 8.269614 26 6 0 0.174647 9.632799 2.797734 27 6 0 1.247087 9.243674 1.993660 28 6 0 1.349126 9.725635 0.697483 29 6 0 0.418745 10.595248 0.149053 30 6 0 -0.651653 10.995788 0.941804 31 6 0 -0.751192 10.512504 2.236063 32 1 0 4.063569 12.240981 4.877266 33 1 0 0.069767 12.810152 3.853196 34 1 0 1.018975 7.872680 5.320254 35 1 0 -2.098624 8.958665 4.150985 36 1 0 -2.715091 7.262449 9.017295 37 1 0 -1.179701 6.586964 10.490858 38 1 0 0.397446 5.479967 12.012702 39 1 0 3.150555 4.908538 8.751942 40 1 0 1.553064 6.010454 7.220101 41 1 0 1.996154 8.568480 2.387281 42 1 0 0.533568 10.950595 -0.868304 43 1 0 -1.405619 11.680479 0.570742 44 1 0 -0.909611 10.855319 5.177152 45 1 0 0.183273 9.948501 6.235617 46 1 0 -0.412617 6.443311 3.702539 47 1 0 -2.183878 6.499847 3.644637 48 1 0 -1.230614 7.386442 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815525 0.000000 3 F 8.691241 5.427965 0.000000 4 O 4.666378 4.235254 4.794100 0.000000 5 N 5.391348 3.498378 5.533233 3.009078 0.000000 6 N 6.202786 4.768898 5.629400 3.100479 1.358807 7 N 7.519682 4.617838 5.536199 4.787015 2.198833 8 N 2.566754 5.244435 7.459634 2.825758 4.557577 9 N 9.350839 12.652562 13.334238 9.093836 10.524632 10 C 7.376268 5.235566 5.597359 4.206189 2.082784 11 C 6.327602 3.401545 5.469739 4.119130 1.349246 12 C 3.972439 2.950611 5.860725 2.424650 1.446074 13 C 4.000676 2.869076 4.884404 1.410413 2.498075 14 C 2.847935 3.042825 5.860040 2.443377 3.833903 15 C 3.767961 3.930898 5.578223 2.919805 5.039315 16 C 1.742348 4.197264 7.167933 2.969643 4.318145 17 C 1.712321 6.232471 9.540813 5.020700 5.971501 18 C 2.547344 6.287451 8.829342 4.133202 5.499619 19 C 8.184518 11.527948 12.415804 8.054177 9.507615 20 C 3.979976 7.575133 9.565450 4.821159 6.289249 21 C 4.688270 8.676330 10.944444 6.175467 7.350294 22 C 6.063284 9.903546 11.766162 7.061594 8.292743 23 C 6.765809 10.172437 11.360304 6.845326 8.323765 24 C 6.302722 9.256753 10.039138 5.653985 7.404872 25 C 4.991036 7.933275 9.072599 4.508541 6.337420 26 C 5.214652 2.374453 3.628418 2.353869 2.867126 27 C 6.393065 3.625923 2.350944 2.644574 3.600329 28 C 7.550781 4.079922 1.348103 4.030081 4.540110 29 C 7.775769 3.621877 2.354912 4.943636 4.898436 30 C 6.844837 2.350077 3.612330 4.793938 4.380820 31 C 5.527001 1.360522 4.067947 3.680286 3.370752 32 H 8.294586 6.285053 5.964882 4.880455 3.124413 33 H 6.250653 2.769372 5.726017 4.666334 2.133955 34 H 4.165523 4.771111 5.738129 0.974269 3.438076 35 H 2.830380 2.320701 6.167147 3.359607 4.029039 36 H 2.443911 7.119821 10.617063 6.082138 6.871617 37 H 4.402371 8.692984 11.469474 6.695594 7.612410 38 H 6.755117 10.770175 12.824911 8.097163 9.170437 39 H 7.132956 9.697363 9.884964 5.816866 7.708590 40 H 4.943096 7.308537 8.042418 3.609893 5.765289 41 H 6.556840 4.514992 2.590546 2.250220 3.848032 42 H 8.806695 4.510223 2.597531 5.987399 5.856029 43 H 7.272396 2.562736 4.511869 5.762571 5.055956 44 H 3.719660 2.354846 6.374031 3.362200 2.057067 45 H 3.611620 3.923942 6.697459 2.600528 2.065956 46 H 4.260602 4.763986 5.509526 2.582266 5.225423 47 H 3.560737 4.512295 6.533367 3.917403 5.946629 48 H 4.658815 3.647507 4.815328 3.288235 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866083 6.726697 0.000000 9 N 9.892166 12.128809 7.632262 0.000000 10 C 1.326771 1.359301 6.173322 10.967706 0.000000 11 C 2.214789 1.323288 5.804155 11.829635 2.083874 12 C 2.449415 3.602114 3.330337 10.001207 3.475953 13 C 3.203019 4.410140 2.984046 10.039974 4.215031 14 C 4.648231 5.826389 2.474174 10.050812 5.714616 15 C 5.693450 6.874761 3.148310 10.340961 6.713424 16 C 4.975655 6.488955 1.307299 8.894012 6.197614 17 C 6.471230 8.142315 2.311242 7.761457 7.739027 18 C 5.757206 7.666070 1.378988 6.862262 7.073802 19 C 8.954189 11.198408 6.480441 1.169301 10.083133 20 C 6.252334 8.352137 2.458020 5.398700 7.561391 21 C 7.303246 9.368906 3.740277 4.834670 8.578308 22 C 8.055970 10.203538 4.881411 3.514237 9.288490 23 C 7.896241 10.132935 5.088922 2.592984 9.093672 24 C 6.934488 9.201402 4.239308 3.514771 8.139971 25 C 6.051394 8.272681 2.855865 4.836301 7.326899 26 C 3.629117 4.128012 4.443360 11.399964 4.237958 27 C 3.940152 4.397942 5.220552 11.628254 4.353271 28 C 4.903491 4.788111 6.568935 12.959464 4.995227 29 C 5.533405 4.949996 7.231948 14.017215 5.501441 30 C 5.311412 4.698663 6.697928 13.837743 5.402175 31 C 4.416623 4.278969 5.365574 12.592382 4.795280 32 H 2.100549 2.149055 6.898336 10.995594 1.081499 33 H 3.241508 2.154194 6.142944 12.581505 3.146108 34 H 3.464479 5.386491 1.996146 8.220320 4.704317 35 H 5.078961 5.891237 3.324518 10.951200 6.020035 36 H 7.360306 9.005265 3.354861 7.717349 8.609482 37 H 7.719387 9.653941 4.089532 5.638146 8.979662 38 H 8.948764 11.053130 5.843913 3.495600 10.155094 39 H 7.093245 9.367344 4.875039 3.496972 8.227207 40 H 5.462989 7.667066 2.496224 5.650747 6.726211 41 H 3.852897 4.740731 4.980476 10.856377 4.379803 42 H 6.441957 5.622252 8.306458 15.031960 6.258988 43 H 6.091667 5.213255 7.450948 14.727375 6.097485 44 H 3.298613 3.921287 3.823433 10.734033 4.121203 45 H 2.632522 4.225006 2.736142 9.026216 3.836203 46 H 5.626653 7.055383 2.955858 9.605114 6.694593 47 H 6.660386 7.841777 3.453147 10.520256 7.714925 48 H 5.889594 6.772062 4.155992 11.298816 6.748021 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431192 1.551606 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859384 3.902152 2.550975 1.528008 0.000000 16 C 5.394833 2.910389 2.514705 1.500332 2.483947 17 C 7.097167 4.665193 4.789480 3.907881 4.700507 18 C 6.752712 4.300399 4.265612 3.664159 4.343742 19 C 10.826476 8.915055 8.948506 8.913049 9.234816 20 C 7.606429 5.292341 5.288228 4.924284 5.460376 21 C 8.636941 6.387194 6.563510 6.147280 6.741495 22 C 9.598542 7.465310 7.630935 7.343945 7.854137 23 C 9.655919 7.626074 7.650913 7.540934 7.912725 24 C 8.748225 6.738509 6.592394 6.587090 6.858811 25 C 7.686253 5.524751 5.327069 5.223708 5.555459 26 C 3.252583 2.522732 1.519439 2.531578 3.013199 27 C 3.901878 3.609178 2.533760 3.604252 3.642645 28 C 4.464454 4.744937 3.805773 4.752954 4.655992 29 C 4.516122 5.091704 4.348000 5.118649 5.136577 30 C 3.955619 4.385737 3.843150 4.429799 4.712375 31 C 3.280472 3.093661 2.554040 3.137762 3.689551 32 H 3.127973 4.465151 5.112061 6.634435 7.549205 33 H 1.081818 2.835319 3.696126 4.727701 5.892809 34 H 4.684873 2.641759 1.925452 2.490657 3.034814 35 H 4.659263 2.757718 2.164063 1.094464 2.151425 36 H 7.965576 5.605486 5.841489 4.944115 5.710948 37 H 8.836341 6.577465 6.872981 6.320293 7.014782 38 H 10.449370 8.351781 8.606133 8.278895 8.827535 39 H 9.031837 7.174486 6.919852 7.059919 7.207079 40 H 7.100983 4.990137 4.576316 4.590878 4.797932 41 H 4.392418 3.862857 2.732501 3.840444 3.757393 42 H 5.333033 6.139608 5.431475 6.168908 6.103256 43 H 4.450202 5.054825 4.690714 5.112627 5.449399 44 H 2.654829 1.091862 2.191284 2.684092 4.146062 45 H 3.293332 1.092533 2.170736 2.847183 4.224128 46 H 6.175635 4.193676 2.780532 2.165280 1.092561 47 H 6.760246 4.699646 3.506522 2.169802 1.092244 48 H 5.800594 4.238802 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153829 3.776089 2.485134 3.715272 1.403666 26 C 3.852211 6.211815 5.753249 10.334796 6.777227 27 C 4.871325 7.233310 6.581509 10.626100 7.424088 28 C 6.121983 8.517952 7.931629 11.975372 8.805236 29 C 6.565178 8.951706 8.557408 12.993810 9.577490 30 C 5.853055 8.155450 7.944940 12.765801 9.093024 31 C 4.509646 6.790820 6.584654 11.501690 7.752110 32 H 7.064429 8.521724 7.756497 10.193331 8.079556 33 H 5.514219 7.236761 7.077873 11.541427 8.081065 34 H 2.488370 4.249095 3.241473 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896322 4.631411 2.673830 3.409633 40 H 3.771259 4.056149 2.687029 4.590163 2.152315 41 H 4.901615 7.161309 6.329642 9.897615 6.990267 42 H 7.629178 10.017760 9.635472 14.022762 10.651787 43 H 6.494485 8.698510 8.632651 13.637798 9.852157 44 H 3.084735 4.701765 4.655386 9.624143 5.808386 45 H 2.638945 3.937061 3.487871 7.937741 4.365929 46 H 2.766976 4.825596 4.180551 8.536392 5.059798 47 H 2.708564 4.544184 4.408536 9.406407 5.572397 48 H 3.437493 5.731140 5.398192 10.209318 6.506414 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121500 9.072822 7.945258 6.722276 27 C 8.779721 9.701894 9.458163 8.216740 7.113582 28 C 10.160798 11.087896 10.827326 9.568475 8.485935 29 C 10.891721 11.916409 11.784730 10.585186 9.424407 30 C 10.338802 11.457864 11.486552 10.383863 9.140114 31 C 8.975860 10.114285 10.197466 9.143243 7.870935 32 H 9.061038 9.637456 9.322274 8.368477 7.706183 33 H 9.089322 10.145999 10.312732 9.439441 8.297417 34 H 5.212454 6.096702 5.912684 4.755950 3.562435 35 H 6.809656 8.078214 8.404132 7.535998 6.159029 36 H 2.898561 4.227075 5.275315 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084676 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367150 9.176607 8.799598 7.502381 6.498119 42 H 11.971387 12.987702 12.831033 11.612762 10.471564 43 H 11.046827 12.216710 12.331112 11.278592 10.004508 44 H 6.798333 7.973085 8.295008 7.509526 6.250689 45 H 5.389904 6.443342 6.649797 5.852738 4.671704 46 H 6.402900 7.386539 7.277224 6.131807 4.910132 47 H 6.747115 7.899002 8.071527 7.124620 5.824905 48 H 7.806616 8.904868 8.910317 7.801064 6.525425 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123552 5.023107 5.582629 6.192672 6.266712 33 H 3.349712 4.190910 4.594510 4.329927 3.505506 34 H 3.189673 3.605258 4.991238 5.874859 5.631663 35 H 2.730111 3.991124 4.939828 5.003100 4.067239 36 H 7.256176 8.303949 9.581462 9.978687 9.132861 37 H 8.384243 9.227664 10.590393 11.205994 10.530954 38 H 10.109960 10.736321 12.122936 12.919471 12.413286 39 H 8.162552 8.251725 9.556353 10.668231 10.607056 40 H 5.880369 6.153293 7.509241 8.503337 8.314526 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886486 4.169337 5.142519 5.207105 4.245520 45 H 3.452359 4.429750 5.663904 6.125356 5.460620 46 H 3.366955 3.676536 4.786205 5.527839 5.329526 47 H 4.011891 4.693168 5.619033 5.980389 5.465025 48 H 2.673081 3.129207 3.896200 4.276420 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757214 0.000000 33 H 2.927162 4.162106 0.000000 34 H 4.428814 5.343018 5.237545 0.000000 35 H 2.810145 7.019523 4.429960 3.502282 0.000000 36 H 7.772057 9.374212 8.074674 5.289966 5.190198 37 H 9.150690 9.537935 9.184105 5.763886 6.831060 38 H 11.055698 10.491244 10.973446 7.134440 8.952000 39 H 9.438471 8.343346 9.794103 5.010614 8.070081 40 H 7.100612 7.114139 7.731242 2.713403 5.607695 41 H 3.368977 4.895048 4.883815 3.168809 4.475500 42 H 3.388161 6.865682 5.095648 6.928740 6.007452 43 H 2.136758 6.983719 3.771927 6.552546 4.550458 44 H 2.965235 5.171316 2.556053 3.554723 2.462533 45 H 4.145812 4.707151 3.725300 2.417709 3.245385 46 H 4.338608 7.418167 6.386866 2.590281 3.061165 47 H 4.487548 8.573831 6.703906 3.866605 2.511860 48 H 3.169500 7.583619 5.752468 3.683028 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926389 10.234428 7.432142 5.485980 42 H 11.039986 12.288496 13.995236 11.657796 9.532401 43 H 9.621745 11.153638 13.138335 11.556381 9.225886 44 H 5.560142 6.821091 8.793609 8.039172 5.806128 45 H 4.832507 5.591485 7.306735 6.366936 4.284127 46 H 5.849701 6.833032 8.404941 6.367746 4.052716 47 H 5.452450 6.920022 8.816343 7.554668 5.195015 48 H 6.739089 8.085732 9.890799 8.069282 5.696022 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632114 6.216058 4.705945 0.000000 45 H 4.472212 7.182799 6.133118 1.771176 0.000000 46 H 3.471085 6.488720 6.182406 4.678387 4.365538 47 H 4.830409 6.896398 6.073999 4.789832 4.920345 48 H 3.436941 5.176186 4.688484 4.427336 4.788810 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8172264623 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000010 0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2560. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 2560. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1105 591. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000840 0.000000535 0.000001947 2 9 -0.000000931 0.000000758 0.000001382 3 9 -0.000002944 -0.000000001 -0.000001262 4 8 -0.000000570 0.000000053 -0.000000799 5 7 0.000000482 -0.000000012 -0.000000214 6 7 0.000000363 -0.000000378 -0.000000910 7 7 0.000000264 -0.000000061 -0.000000538 8 7 0.000000432 0.000000060 0.000000418 9 7 0.000003038 -0.000001264 -0.000002374 10 6 0.000000088 -0.000000527 -0.000001454 11 6 -0.000000023 -0.000000332 -0.000000460 12 6 0.000000182 -0.000000177 0.000000303 13 6 -0.000000519 0.000000371 0.000000338 14 6 -0.000000848 0.000000094 0.000000930 15 6 -0.000001432 0.000000629 0.000000862 16 6 0.000000021 0.000000269 0.000000923 17 6 0.000001308 0.000000130 0.000001415 18 6 0.000001029 0.000000147 0.000000661 19 6 0.000002742 -0.000000766 -0.000001635 20 6 0.000001531 -0.000000200 -0.000000006 21 6 0.000002264 -0.000000232 0.000000164 22 6 0.000002731 -0.000000576 -0.000000348 23 6 0.000002251 -0.000000768 -0.000001273 24 6 0.000001644 -0.000000724 -0.000001409 25 6 0.000001156 -0.000000403 -0.000000826 26 6 -0.000001386 0.000000212 0.000000438 27 6 -0.000001782 0.000000196 -0.000000483 28 6 -0.000002879 0.000000341 -0.000000385 29 6 -0.000002660 0.000000376 0.000000101 30 6 -0.000002187 0.000000567 0.000000800 31 6 -0.000001604 0.000000499 0.000000766 32 1 0.000000290 -0.000000690 -0.000001856 33 1 -0.000000192 0.000000301 0.000000591 34 1 -0.000000440 -0.000000026 -0.000000476 35 1 -0.000000609 0.000000477 0.000001544 36 1 0.000001856 0.000000278 0.000001673 37 1 0.000002618 -0.000000150 0.000000738 38 1 0.000003280 -0.000000552 -0.000000309 39 1 0.000001251 -0.000000822 -0.000001989 40 1 0.000000581 -0.000000409 -0.000000919 41 1 -0.000001795 -0.000000125 -0.000000986 42 1 -0.000003317 0.000000484 0.000000108 43 1 -0.000002272 0.000000728 0.000001292 44 1 0.000000373 0.000000274 0.000000890 45 1 0.000000695 -0.000000004 0.000000219 46 1 -0.000001431 0.000000259 0.000000277 47 1 -0.000001461 0.000000639 0.000001309 48 1 -0.000002032 0.000000524 0.000000824 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003317 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000086 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 77 DE= -9.09D-13 DEPred=-1.28D-11 R= 7.11D-02 Trust test= 7.11D-02 RLast= 8.92D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 ITU= 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00180 0.00255 0.00308 0.00372 0.00565 Eigenvalues --- 0.00802 0.00847 0.00962 0.01250 0.01615 Eigenvalues --- 0.01695 0.01825 0.01930 0.02021 0.02045 Eigenvalues --- 0.02095 0.02119 0.02128 0.02129 0.02157 Eigenvalues --- 0.02174 0.02186 0.02207 0.02216 0.02226 Eigenvalues --- 0.02236 0.02244 0.02263 0.02284 0.02398 Eigenvalues --- 0.02434 0.02519 0.03678 0.04444 0.04591 Eigenvalues --- 0.04968 0.05103 0.05384 0.05482 0.05587 Eigenvalues --- 0.05639 0.05893 0.06420 0.06977 0.07111 Eigenvalues --- 0.08294 0.08379 0.08767 0.09594 0.12444 Eigenvalues --- 0.14790 0.15376 0.15710 0.15775 0.15925 Eigenvalues --- 0.15993 0.15997 0.16001 0.16010 0.16033 Eigenvalues --- 0.16047 0.16080 0.16128 0.16651 0.18315 Eigenvalues --- 0.18453 0.19364 0.20314 0.22036 0.22271 Eigenvalues --- 0.22869 0.22948 0.23507 0.23756 0.23807 Eigenvalues --- 0.24290 0.24528 0.24965 0.24974 0.25213 Eigenvalues --- 0.25330 0.25423 0.25692 0.26284 0.26819 Eigenvalues --- 0.29219 0.29770 0.30253 0.31064 0.32803 Eigenvalues --- 0.33433 0.33714 0.34452 0.34514 0.34546 Eigenvalues --- 0.34650 0.34858 0.35068 0.35270 0.35394 Eigenvalues --- 0.35433 0.35460 0.35490 0.35521 0.35632 Eigenvalues --- 0.35804 0.35957 0.36354 0.36785 0.37712 Eigenvalues --- 0.38953 0.41142 0.41503 0.41975 0.42322 Eigenvalues --- 0.43139 0.45125 0.45301 0.45808 0.46065 Eigenvalues --- 0.46347 0.46699 0.46915 0.47098 0.47666 Eigenvalues --- 0.48006 0.48749 0.49076 0.50944 0.51539 Eigenvalues --- 0.52439 0.53299 0.54446 0.55442 0.58379 Eigenvalues --- 0.62712 0.67360 1.23178 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-8.32689875D-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= 1.80072373D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001839 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A83 2.15134 -0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00001 -0.00001 3.13705 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95884 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 0.00000 0.00000 0.00000 0.00000 3.04151 D10 -0.01254 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10972 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000088 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.174271D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890928 8.120041 6.735565 2 9 0 -1.792287 10.948074 2.995954 3 9 0 2.395533 9.331942 -0.055781 4 8 0 1.184358 8.321255 4.471352 5 7 0 1.088262 11.290213 4.951494 6 7 0 2.380363 11.058404 5.302341 7 7 0 2.202679 12.983963 4.100522 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545371 3.962400 12.095253 10 6 0 2.996090 12.105574 4.768828 11 6 0 1.008425 12.429723 4.233435 12 6 0 0.044445 10.326072 5.219836 13 6 0 0.057021 9.133085 4.227817 14 6 0 -1.258198 8.307036 4.409634 15 6 0 -1.273059 7.083618 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157947 7.390886 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793425 4.484336 11.367638 20 6 0 0.071501 6.373065 8.738635 21 6 0 -0.238782 6.213855 10.098963 22 6 0 0.646695 5.595309 10.963372 23 6 0 1.877533 5.119699 10.482014 24 6 0 2.200569 5.275802 9.125389 25 6 0 1.305193 5.895252 8.269618 26 6 0 0.174637 9.632801 2.797731 27 6 0 1.247080 9.243677 1.993659 28 6 0 1.349120 9.725638 0.697482 29 6 0 0.418741 10.595250 0.149050 30 6 0 -0.651658 10.995791 0.941800 31 6 0 -0.751200 10.512508 2.236059 32 1 0 4.063584 12.240952 4.877313 33 1 0 0.069806 12.810140 3.853161 34 1 0 1.018966 7.872687 5.320252 35 1 0 -2.098633 8.958668 4.150991 36 1 0 -2.715100 7.262418 9.017290 37 1 0 -1.179713 6.586935 10.490853 38 1 0 0.397440 5.479947 12.012698 39 1 0 3.150575 4.908579 8.751949 40 1 0 1.553079 6.010485 7.220108 41 1 0 1.996146 8.568483 2.387280 42 1 0 0.533565 10.950597 -0.868307 43 1 0 -1.405623 11.680482 0.570736 44 1 0 -0.909610 10.855333 5.177136 45 1 0 0.183257 9.948508 6.235614 46 1 0 -0.412628 6.443315 3.702534 47 1 0 -2.183889 6.499851 3.644638 48 1 0 -1.230630 7.386448 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815545 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794097 0.000000 5 N 5.391368 3.498393 5.533225 3.009067 0.000000 6 N 6.202791 4.768920 5.629420 3.100477 1.358807 7 N 7.519709 4.617864 5.536180 4.786997 2.198833 8 N 2.566753 5.244443 7.459634 2.825757 4.557569 9 N 9.350839 12.652568 13.334232 9.093837 10.524615 10 C 7.376280 5.235593 5.597370 4.206179 2.082784 11 C 6.327635 3.401562 5.469707 4.119110 1.349246 12 C 3.972458 2.950614 5.860720 2.424649 1.446074 13 C 4.000683 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042832 5.860044 2.443376 3.833905 15 C 3.767952 3.930899 5.578226 2.919806 5.039314 16 C 1.742348 4.197275 7.167935 2.969643 4.318147 17 C 1.712320 6.232489 9.540816 5.020704 5.971516 18 C 2.547344 6.287463 8.829343 4.133204 5.499620 19 C 8.184518 11.527955 12.415800 8.054179 9.507600 20 C 3.979975 7.575143 9.565449 4.821161 6.289243 21 C 4.688270 8.676344 10.944446 6.175473 7.350299 22 C 6.063283 9.903559 11.766163 7.061599 8.292743 23 C 6.765808 10.172445 11.360301 6.845328 8.323752 24 C 6.302722 9.256757 10.039132 5.653984 7.404848 25 C 4.991036 7.933280 9.072593 4.508539 6.337398 26 C 5.214659 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644572 3.600323 28 C 7.550788 4.079922 1.348103 4.030078 4.540105 29 C 7.775779 3.621877 2.354912 4.943634 4.898438 30 C 6.844851 2.350077 3.612330 4.793937 4.380828 31 C 5.527014 1.360522 4.067947 3.680286 3.370761 32 H 8.294591 6.285083 5.964909 4.880448 3.124412 33 H 6.250698 2.769382 5.725966 4.666313 2.133955 34 H 4.165521 4.771112 5.738126 0.974269 3.438062 35 H 2.830379 2.320711 6.167155 3.359606 4.029045 36 H 2.443911 7.119841 10.617067 6.082143 6.871637 37 H 4.402370 8.693003 11.469478 6.695603 7.612427 38 H 6.755116 10.770189 12.824914 8.097170 9.170443 39 H 7.132956 9.697364 9.884955 5.816862 7.708557 40 H 4.943097 7.308538 8.042410 3.609885 5.765257 41 H 6.556842 4.514993 2.590546 2.250217 3.848020 42 H 8.806706 4.510222 2.597531 5.987397 5.856032 43 H 7.272412 2.562735 4.511868 5.762570 5.055967 44 H 3.719697 2.354841 6.374018 3.362200 2.057067 45 H 3.611628 3.923940 6.697460 2.600534 2.065955 46 H 4.260594 4.763987 5.509525 2.582267 5.225418 47 H 3.560723 4.512298 6.533372 3.917404 5.946630 48 H 4.658807 3.647505 4.815335 3.288237 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866063 6.726686 0.000000 9 N 9.892126 12.128773 7.632263 0.000000 10 C 1.326771 1.359301 6.173303 10.967657 0.000000 11 C 2.214789 1.323288 5.804151 11.829617 2.083874 12 C 2.449415 3.602114 3.330339 10.001208 3.475952 13 C 3.203026 4.410138 2.984047 10.039976 4.215034 14 C 4.648233 5.826393 2.474176 10.050814 5.714619 15 C 5.693454 6.874760 3.148316 10.340969 6.713426 16 C 4.975648 6.488959 1.307299 8.894013 6.197610 17 C 6.471226 8.142332 2.311242 7.761457 7.739029 18 C 5.757189 7.666068 1.378989 6.862262 7.073787 19 C 8.954150 11.198375 6.480441 1.169301 10.083086 20 C 6.252308 8.352124 2.458021 5.398700 7.561365 21 C 7.303229 9.368905 3.740278 4.834670 8.578291 22 C 8.055947 10.203529 4.881412 3.514238 9.288465 23 C 7.896206 10.132907 5.088922 2.592984 9.093631 24 C 6.934444 9.201361 4.239309 3.514770 8.139918 25 C 6.051352 8.272646 2.855866 4.836300 7.326852 26 C 3.629137 4.128014 4.443361 11.399965 4.237974 27 C 3.940171 4.397929 5.220552 11.628252 4.353281 28 C 4.903514 4.788102 6.568936 12.959460 4.995244 29 C 5.533433 4.950001 7.231951 14.017214 5.501468 30 C 5.311440 4.698680 6.697932 13.837744 5.402206 31 C 4.416648 4.278985 5.365579 12.592384 4.795306 32 H 2.100548 2.149055 6.898311 10.995528 1.081499 33 H 3.241508 2.154194 6.142948 12.581499 3.146108 34 H 3.464464 5.386470 1.996143 8.220323 4.704298 35 H 5.078967 5.891251 3.324517 10.951200 6.020045 36 H 7.360305 9.005289 3.354861 7.717349 8.609488 37 H 7.719380 9.653957 4.089533 5.638147 8.979659 38 H 8.948745 11.053129 5.843913 3.495602 10.155075 39 H 7.093192 9.367289 4.875040 3.496971 8.227142 40 H 5.462939 7.667019 2.496225 5.650745 6.726155 41 H 3.852909 4.740708 4.980474 10.856373 4.379803 42 H 6.441986 5.622257 8.306461 15.031958 6.259017 43 H 6.091696 5.213281 7.450953 14.727377 6.097520 44 H 3.298611 3.921289 3.823447 10.734045 4.121202 45 H 2.632516 4.225005 2.736140 9.026221 3.836199 46 H 5.626654 7.055374 2.955866 9.605125 6.694589 47 H 6.660389 7.841780 3.453153 10.520265 7.714928 48 H 5.889606 6.772063 4.155997 11.298826 6.748031 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431184 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859379 3.902152 2.550975 1.528008 0.000000 16 C 5.394841 2.910396 2.514707 1.500333 2.483947 17 C 7.097194 4.665212 4.789487 3.907882 4.700502 18 C 6.752720 4.300408 4.265616 3.664161 4.343744 19 C 10.826461 8.915057 8.948509 8.913052 9.234825 20 C 7.606428 5.292347 5.288231 4.924285 5.460381 21 C 8.636953 6.387207 6.563517 6.147282 6.741496 22 C 9.598547 7.465321 7.630941 7.343947 7.854141 23 C 9.655907 7.626077 7.650915 7.540936 7.912733 24 C 8.748201 6.738505 6.592393 6.587093 6.858822 25 C 7.686232 5.524746 5.327068 5.223711 5.555471 26 C 3.252571 2.522730 1.519439 2.531581 3.013199 27 C 3.901852 3.609173 2.533759 3.604254 3.642647 28 C 4.464427 4.744932 3.805773 4.752958 4.655995 29 C 4.516107 5.091702 4.348001 5.118654 5.136580 30 C 3.955616 4.385736 3.843151 4.429804 4.712377 31 C 3.280474 3.093660 2.554042 3.137767 3.689552 32 H 3.127972 4.465150 5.112067 6.634439 7.549210 33 H 1.081818 2.835320 3.696115 4.727705 5.892802 34 H 4.684854 2.641755 1.925449 2.490654 3.034815 35 H 4.659274 2.757718 2.164063 1.094464 2.151424 36 H 7.965610 5.605508 5.841498 4.944116 5.710942 37 H 8.836368 6.577486 6.872991 6.320295 7.014781 38 H 10.449383 8.351796 8.606141 8.278897 8.827537 39 H 9.031799 7.174476 6.919848 7.059921 7.207093 40 H 7.100949 4.990125 4.576311 4.590881 4.797948 41 H 4.392387 3.862852 2.732500 3.840445 3.757395 42 H 5.333018 6.139606 5.431476 6.168913 6.103259 43 H 4.450208 5.054825 4.690715 5.112633 5.449401 44 H 2.654832 1.091861 2.191283 2.684100 4.146066 45 H 3.293334 1.092533 2.170737 2.847178 4.224127 46 H 6.175624 4.193677 2.780532 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211822 5.753253 10.334797 6.777230 27 C 4.871327 7.233314 6.581510 10.626099 7.424089 28 C 6.121986 8.517958 7.931631 11.975370 8.805236 29 C 6.565183 8.951714 8.557413 12.993810 9.577494 30 C 5.853062 8.155462 7.944947 12.765803 9.093029 31 C 4.509653 6.790832 6.584661 11.501693 7.752116 32 H 7.064421 8.521717 7.756474 10.193268 8.079519 33 H 5.514234 7.236800 7.077892 11.541424 8.081075 34 H 2.488366 4.249095 3.241473 7.155452 3.851220 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833422 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771260 4.056150 2.687030 4.590163 2.152315 41 H 4.901614 7.161310 6.329641 9.897612 6.990266 42 H 7.629184 10.017769 9.635477 14.022762 10.651790 43 H 6.494494 8.698524 8.632660 13.637801 9.852164 44 H 3.084755 4.701801 4.655410 9.624156 5.808406 45 H 2.638943 3.937074 3.487878 7.937746 4.365935 46 H 2.766976 4.825592 4.180555 8.536404 5.059805 47 H 2.708563 4.544175 4.408536 9.406417 5.572402 48 H 3.437493 5.731136 5.398194 10.209328 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072675 9.121506 9.072825 7.945256 6.722275 27 C 8.779724 9.701897 9.458163 8.216736 7.113578 28 C 10.160802 11.087899 10.827325 9.568470 8.485932 29 C 10.891727 11.916414 11.784731 10.585183 9.424405 30 C 10.338811 11.457872 11.486555 10.383863 9.140114 31 C 8.975870 10.114294 10.197470 9.143243 7.870936 32 H 9.061008 9.637417 9.322217 8.368410 7.706125 33 H 9.089347 10.146018 10.312732 9.439427 8.297406 34 H 5.212459 6.096707 5.912687 4.755951 3.562434 35 H 6.809656 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227074 5.275315 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367151 9.176607 8.799596 7.502376 6.498114 42 H 11.971393 12.987707 12.831033 11.612759 10.471562 43 H 11.046838 12.216719 12.331116 11.278592 10.004509 44 H 6.798360 7.973109 8.295022 7.509533 6.250696 45 H 5.389917 6.443354 6.649803 5.852737 4.671702 46 H 6.402904 7.386545 7.277235 6.131823 4.910147 47 H 6.747114 7.899004 8.071535 7.124634 5.824919 48 H 7.806619 8.904873 8.910326 7.801076 6.525436 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395183 2.379457 2.719877 2.393996 1.385128 32 H 5.123575 5.023128 5.582661 6.192712 6.266753 33 H 3.349687 4.190869 4.594464 4.329888 3.505481 34 H 3.189671 3.605256 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003110 4.067249 36 H 7.256184 8.303954 9.581468 9.978697 9.132875 37 H 8.384253 9.227671 10.590400 11.206005 10.530967 38 H 10.109967 10.736326 12.122940 12.919478 12.413296 39 H 8.162548 8.251718 9.556345 10.668225 10.607052 40 H 5.880364 6.153286 7.509235 8.503332 8.314523 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886476 4.169326 5.142507 5.207092 4.245509 45 H 3.452359 4.429751 5.663905 6.125356 5.460619 46 H 3.366953 3.676535 4.786203 5.527838 5.329524 47 H 4.011891 4.693172 5.619038 5.980394 5.465029 48 H 2.673081 3.129213 3.896206 4.276424 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757247 0.000000 33 H 2.927146 4.162106 0.000000 34 H 4.428813 5.342999 5.237528 0.000000 35 H 2.810153 7.019534 4.429974 3.502278 0.000000 36 H 7.772070 9.374207 8.074722 5.289968 5.190198 37 H 9.150703 9.537919 9.184146 5.763893 6.831060 38 H 11.055709 10.491211 10.973472 7.134446 8.952000 39 H 9.438468 8.343266 9.794076 5.010613 8.070082 40 H 7.100609 7.114073 7.731218 2.713397 5.607696 41 H 3.368978 4.895058 4.883774 3.168807 4.475504 42 H 3.388161 6.865727 5.095609 6.928738 6.007462 43 H 2.136758 6.983764 3.771913 6.552545 4.550468 44 H 2.965225 5.171314 2.556058 3.554724 2.462537 45 H 4.145811 4.707145 3.725304 2.417712 3.245375 46 H 4.338607 7.418166 6.386853 2.590286 3.061165 47 H 4.487550 8.573835 6.703906 3.866606 2.511860 48 H 3.169498 7.583634 5.752455 3.683031 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797349 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926394 10.234431 7.432134 5.485971 42 H 11.039996 12.288506 13.995243 11.657789 9.532396 43 H 9.621761 11.153653 13.138347 11.556378 9.225884 44 H 5.560181 6.821127 8.793637 8.039172 5.806128 45 H 4.832522 5.591504 7.306750 6.366931 4.284118 46 H 5.849696 6.833032 8.404945 6.367764 4.052736 47 H 5.452438 6.920015 8.816342 7.554686 5.195036 48 H 6.739083 8.085731 9.890802 8.069298 5.696038 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216045 4.705935 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471084 6.488718 6.182404 4.678392 4.365542 47 H 4.830412 6.896403 6.074003 4.789839 4.920343 48 H 3.436948 5.176189 4.688483 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8166367913 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000003 -0.000004 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2404 613. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2430 1663. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000630 0.000000507 0.000001775 2 9 -0.000001000 0.000000559 0.000001477 3 9 -0.000003113 0.000000056 -0.000001145 4 8 -0.000000615 -0.000000129 -0.000000415 5 7 0.000000189 0.000000016 -0.000000170 6 7 0.000000436 -0.000000422 -0.000001032 7 7 -0.000000152 -0.000000325 -0.000000853 8 7 0.000000509 0.000000027 0.000000440 9 7 0.000003103 -0.000001161 -0.000002213 10 6 0.000000372 -0.000000431 -0.000001180 11 6 0.000000074 0.000000113 -0.000000026 12 6 0.000000067 -0.000000042 0.000000278 13 6 -0.000000514 0.000000233 0.000000163 14 6 -0.000000775 0.000000410 0.000000903 15 6 -0.000001399 0.000000492 0.000000829 16 6 -0.000000053 0.000000432 0.000001028 17 6 0.000001380 0.000000315 0.000001369 18 6 0.000001156 -0.000000032 0.000000507 19 6 0.000002673 -0.000001017 -0.000001904 20 6 0.000001537 -0.000000250 -0.000000015 21 6 0.000002299 -0.000000259 0.000000121 22 6 0.000002701 -0.000000515 -0.000000422 23 6 0.000002338 -0.000000691 -0.000001172 24 6 0.000001547 -0.000000654 -0.000001376 25 6 0.000001157 -0.000000452 -0.000000783 26 6 -0.000001357 0.000000246 0.000000109 27 6 -0.000001962 0.000000095 -0.000000458 28 6 -0.000002554 0.000000151 -0.000000457 29 6 -0.000002775 0.000000458 0.000000122 30 6 -0.000002231 0.000000561 0.000000788 31 6 -0.000001552 0.000000449 0.000000804 32 1 0.000000425 -0.000000667 -0.000001921 33 1 -0.000000028 0.000000147 0.000000547 34 1 -0.000000050 -0.000000232 -0.000000409 35 1 -0.000000730 0.000000625 0.000001455 36 1 0.000001874 0.000000295 0.000001712 37 1 0.000002612 -0.000000104 0.000000724 38 1 0.000003302 -0.000000557 -0.000000289 39 1 0.000001247 -0.000000813 -0.000001959 40 1 0.000000544 -0.000000363 -0.000000940 41 1 -0.000001824 -0.000000053 -0.000000991 42 1 -0.000003277 0.000000500 0.000000072 43 1 -0.000002300 0.000000754 0.000001302 44 1 0.000000235 0.000000284 0.000000977 45 1 0.000000769 -0.000000030 0.000000197 46 1 -0.000001445 0.000000278 0.000000256 47 1 -0.000001465 0.000000634 0.000001331 48 1 -0.000002007 0.000000562 0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000049 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 78 DE= -3.41D-11 DEPred=-1.17D-11 R= 2.90D+00 Trust test= 2.90D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00263 0.00334 0.00368 0.00573 Eigenvalues --- 0.00805 0.00841 0.00962 0.01251 0.01611 Eigenvalues --- 0.01696 0.01826 0.01931 0.01974 0.02045 Eigenvalues --- 0.02061 0.02114 0.02122 0.02128 0.02144 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02226 Eigenvalues --- 0.02235 0.02244 0.02262 0.02284 0.02352 Eigenvalues --- 0.02435 0.02509 0.03643 0.04431 0.04589 Eigenvalues --- 0.04986 0.05100 0.05379 0.05443 0.05580 Eigenvalues --- 0.05624 0.05880 0.06471 0.06977 0.07139 Eigenvalues --- 0.08192 0.08376 0.08697 0.09564 0.12410 Eigenvalues --- 0.14797 0.15227 0.15660 0.15745 0.15931 Eigenvalues --- 0.15989 0.15997 0.16001 0.16010 0.16032 Eigenvalues --- 0.16050 0.16067 0.16128 0.16538 0.18148 Eigenvalues --- 0.18511 0.19395 0.20330 0.22038 0.22239 Eigenvalues --- 0.22855 0.22940 0.23482 0.23755 0.23799 Eigenvalues --- 0.24241 0.24513 0.24896 0.24972 0.25145 Eigenvalues --- 0.25219 0.25429 0.25687 0.26291 0.26543 Eigenvalues --- 0.28940 0.29787 0.29913 0.30926 0.32774 Eigenvalues --- 0.33437 0.33706 0.34450 0.34515 0.34542 Eigenvalues --- 0.34648 0.34835 0.35052 0.35269 0.35394 Eigenvalues --- 0.35428 0.35460 0.35488 0.35521 0.35628 Eigenvalues --- 0.35809 0.35956 0.36369 0.36813 0.37565 Eigenvalues --- 0.39036 0.41204 0.41505 0.41955 0.42320 Eigenvalues --- 0.43095 0.45047 0.45232 0.45802 0.45981 Eigenvalues --- 0.46379 0.46698 0.46917 0.47097 0.47659 Eigenvalues --- 0.48008 0.48717 0.48907 0.50826 0.51767 Eigenvalues --- 0.52147 0.53316 0.54441 0.55448 0.58390 Eigenvalues --- 0.62715 0.67357 1.23171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-2.75539639D-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= 1.72098571D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001425 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 -0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 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 0.000073 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.806590D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890922 8.120054 6.735566 2 9 0 -1.792283 10.948069 2.995957 3 9 0 2.395539 9.331943 -0.055778 4 8 0 1.184364 8.321255 4.471356 5 7 0 1.088254 11.290221 4.951494 6 7 0 2.380361 11.058415 5.302324 7 7 0 2.202654 12.983978 4.100516 8 7 0 -0.465262 7.306576 6.529040 9 7 0 3.545361 3.962384 12.095252 10 6 0 2.996077 12.105591 4.768809 11 6 0 1.008404 12.429734 4.233442 12 6 0 0.044446 10.326071 5.219840 13 6 0 0.057027 9.133084 4.227820 14 6 0 -1.258192 8.307035 4.409634 15 6 0 -1.273049 7.083615 3.494302 16 6 0 -1.414258 7.885438 5.841030 17 6 0 -2.157942 7.390898 8.100525 18 6 0 -0.863406 7.021897 7.818245 19 6 0 2.793417 4.484322 11.367636 20 6 0 0.071501 6.373063 8.738634 21 6 0 -0.238776 6.213869 10.098966 22 6 0 0.646698 5.595319 10.963374 23 6 0 1.877528 5.119689 10.482013 24 6 0 2.200558 5.275778 9.125385 25 6 0 1.305184 5.895232 8.269614 26 6 0 0.174644 9.632800 2.797734 27 6 0 1.247086 9.243676 1.993662 28 6 0 1.349126 9.725638 0.697485 29 6 0 0.418745 10.595249 0.149053 30 6 0 -0.651654 10.995788 0.941802 31 6 0 -0.751196 10.512505 2.236062 32 1 0 4.063572 12.240972 4.877281 33 1 0 0.069779 12.810147 3.853179 34 1 0 1.018972 7.872684 5.320255 35 1 0 -2.098628 8.958665 4.150987 36 1 0 -2.715094 7.262436 9.017293 37 1 0 -1.179700 6.586964 10.490858 38 1 0 0.397448 5.479968 12.012702 39 1 0 3.150557 4.908540 8.751942 40 1 0 1.553065 6.010454 7.220101 41 1 0 1.996153 8.568484 2.387284 42 1 0 0.533569 10.950596 -0.868304 43 1 0 -1.405621 11.680478 0.570739 44 1 0 -0.909613 10.855325 5.177146 45 1 0 0.183266 9.948506 6.235617 46 1 0 -0.412618 6.443313 3.702538 47 1 0 -2.183879 6.499848 3.644637 48 1 0 -1.230618 7.386445 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815533 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666378 4.235255 4.794098 0.000000 5 N 5.391356 3.498383 5.533229 3.009074 0.000000 6 N 6.202788 4.768906 5.629405 3.100477 1.358807 7 N 7.519693 4.617846 5.536185 4.787006 2.198833 8 N 2.566754 5.244439 7.459633 2.825758 4.557575 9 N 9.350839 12.652566 13.334234 9.093836 10.524630 10 C 7.376273 5.235575 5.597357 4.206183 2.082784 11 C 6.327615 3.401551 5.469722 4.119121 1.349246 12 C 3.972445 2.950612 5.860723 2.424650 1.446074 13 C 4.000678 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042827 5.860042 2.443377 3.833904 15 C 3.767958 3.930897 5.578224 2.919806 5.039314 16 C 1.742348 4.197268 7.167934 2.969643 4.318146 17 C 1.712320 6.232479 9.540813 5.020701 5.971507 18 C 2.547344 6.287456 8.829341 4.133202 5.499620 19 C 8.184518 11.527952 12.415801 8.054178 9.507613 20 C 3.979976 7.575138 9.565449 4.821159 6.289249 21 C 4.688270 8.676334 10.944442 6.175467 7.350294 22 C 6.063284 9.903550 11.766160 7.061594 8.292743 23 C 6.765808 10.172441 11.360301 6.845326 8.323764 24 C 6.302722 9.256757 10.039136 5.653987 7.404871 25 C 4.991036 7.933280 9.072597 4.508542 6.337419 26 C 5.214654 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600326 28 C 7.550784 4.079922 1.348103 4.030079 4.540107 29 C 7.775773 3.621877 2.354912 4.943635 4.898435 30 C 6.844842 2.350077 3.612331 4.793938 4.380822 31 C 5.527006 1.360522 4.067947 3.680286 3.370755 32 H 8.294588 6.285063 5.964885 4.880450 3.124413 33 H 6.250671 2.769375 5.725994 4.666325 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438072 35 H 2.830379 2.320705 6.167150 3.359607 4.029042 36 H 2.443911 7.119829 10.617064 6.082139 6.871625 37 H 4.402370 8.692988 11.469471 6.695593 7.612410 38 H 6.755117 10.770179 12.824909 8.097163 9.170437 39 H 7.132956 9.697368 9.884962 5.816868 7.708589 40 H 4.943096 7.308542 8.042417 3.609895 5.765289 41 H 6.556840 4.514993 2.590546 2.250218 3.848026 42 H 8.806699 4.510223 2.597531 5.987398 5.856029 43 H 7.272403 2.562736 4.511869 5.762570 5.055960 44 H 3.719674 2.354844 6.374026 3.362200 2.057067 45 H 3.611623 3.923941 6.697458 2.600530 2.065956 46 H 4.260600 4.763986 5.509525 2.582267 5.225421 47 H 3.560733 4.512295 6.533369 3.917404 5.946629 48 H 4.658812 3.647505 4.815331 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866077 6.726694 0.000000 9 N 9.892156 12.128802 7.632263 0.000000 10 C 1.326771 1.359301 6.173316 10.967693 0.000000 11 C 2.214789 1.323288 5.804155 11.829633 2.083874 12 C 2.449415 3.602114 3.330339 10.001210 3.475953 13 C 3.203021 4.410138 2.984047 10.039975 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714616 15 C 5.693451 6.874758 3.148312 10.340963 6.713423 16 C 4.975653 6.488957 1.307299 8.894012 6.197613 17 C 6.471228 8.142323 2.311242 7.761457 7.739029 18 C 5.757201 7.666071 1.378988 6.862262 7.073797 19 C 8.954179 11.198401 6.480441 1.169301 10.083121 20 C 6.252326 8.352135 2.458021 5.398700 7.561384 21 C 7.303237 9.368904 3.740277 4.834670 8.578300 22 C 8.055960 10.203535 4.881411 3.514238 9.288480 23 C 7.896232 10.132929 5.088922 2.592984 9.093661 24 C 6.934480 9.201395 4.239309 3.514770 8.139960 25 C 6.051386 8.272676 2.855866 4.836300 7.326890 26 C 3.629124 4.128010 4.443360 11.399965 4.237961 27 C 3.940157 4.397932 5.220551 11.628252 4.353271 28 C 4.903497 4.788101 6.568935 12.959461 4.995228 29 C 5.533414 4.949992 7.231948 14.017214 5.501447 30 C 5.311421 4.698665 6.697929 13.837744 5.402184 31 C 4.416631 4.278972 5.365576 12.592383 4.795288 32 H 2.100548 2.149055 6.898327 10.995575 1.081499 33 H 3.241508 2.154194 6.142947 12.581508 3.146108 34 H 3.464474 5.386483 1.996144 8.220321 4.704310 35 H 5.078963 5.891241 3.324518 10.951200 6.020038 36 H 7.360306 9.005276 3.354861 7.717348 8.609485 37 H 7.719378 9.653942 4.089531 5.638147 8.979655 38 H 8.948753 11.053128 5.843913 3.495601 10.155084 39 H 7.093238 9.367336 4.875040 3.496971 8.227196 40 H 5.462984 7.667061 2.496225 5.650746 6.726203 41 H 3.852900 4.740717 4.980474 10.856374 4.379799 42 H 6.441966 5.622248 8.306459 15.031959 6.258994 43 H 6.091677 5.213261 7.450950 14.727376 6.097496 44 H 3.298613 3.921289 3.823440 10.734041 4.121203 45 H 2.632520 4.225006 2.736144 9.026221 3.836202 46 H 5.626652 7.055377 2.955861 9.605117 6.694589 47 H 6.660387 7.841776 3.453149 10.520257 7.714925 48 H 5.889598 6.772059 4.155993 11.298819 6.748022 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097178 4.665200 4.789482 3.907881 4.700505 18 C 6.752717 4.300403 4.265613 3.664159 4.343743 19 C 10.826475 8.915058 8.948508 8.913050 9.234818 20 C 7.606431 5.292345 5.288229 4.924284 5.460377 21 C 8.636944 6.387197 6.563510 6.147280 6.741496 22 C 9.598544 7.465314 7.630936 7.343945 7.854139 23 C 9.655919 7.626078 7.650914 7.540935 7.912727 24 C 8.748224 6.738513 6.592396 6.587092 6.858813 25 C 7.686253 5.524755 5.327071 5.223710 5.555461 26 C 3.252576 2.522731 1.519439 2.531579 3.013198 27 C 3.901865 3.609176 2.533759 3.604253 3.642646 28 C 4.464440 4.744935 3.805773 4.752956 4.655993 29 C 4.516112 5.091703 4.348000 5.118651 5.136577 30 C 3.955615 4.385736 3.843150 4.429801 4.712375 31 C 3.280470 3.093660 2.554041 3.137763 3.689550 32 H 3.127973 4.465151 5.112062 6.634436 7.549205 33 H 1.081818 2.835320 3.696121 4.727702 5.892804 34 H 4.684867 2.641759 1.925451 2.490656 3.034814 35 H 4.659266 2.757718 2.164063 1.094464 2.151424 36 H 7.965591 5.605495 5.841492 4.944115 5.710946 37 H 8.836346 6.577468 6.872981 6.320292 7.014783 38 H 10.449373 8.351784 8.606134 8.278895 8.827536 39 H 9.031834 7.174490 6.919854 7.059920 7.207081 40 H 7.100981 4.990142 4.576319 4.590879 4.797934 41 H 4.392403 3.862855 2.732500 3.840445 3.757394 42 H 5.333023 6.139607 5.431475 6.168910 6.103256 43 H 4.450202 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684095 4.146064 45 H 3.293334 1.092533 2.170737 2.847182 4.224128 46 H 6.175629 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211817 5.753251 10.334797 6.777228 27 C 4.871325 7.233311 6.581508 10.626099 7.424088 28 C 6.121984 8.517954 7.931629 11.975370 8.805235 29 C 6.565180 8.951709 8.557410 12.993810 9.577491 30 C 5.853057 8.155455 7.944942 12.765802 9.093026 31 C 4.509649 6.790824 6.584656 11.501692 7.752113 32 H 7.064426 8.521723 7.756490 10.193313 8.079544 33 H 5.514225 7.236777 7.077882 11.541431 8.081071 34 H 2.488369 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726183 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161308 6.329641 9.897612 6.990265 42 H 7.629180 10.017763 9.635473 14.022762 10.651788 43 H 6.494489 8.698515 8.632654 13.637799 9.852160 44 H 3.084743 4.701779 4.655396 9.624151 5.808395 45 H 2.638945 3.937067 3.487875 7.937746 4.365934 46 H 2.766976 4.825595 4.180552 8.536395 5.059800 47 H 2.708564 4.544181 4.408536 9.406409 5.572398 48 H 3.437493 5.731139 5.398192 10.209321 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121501 9.072823 7.945259 6.722277 27 C 8.779720 9.701893 9.458162 8.216739 7.113581 28 C 10.160797 11.087895 10.827324 9.568474 8.485934 29 C 10.891721 11.916409 11.784730 10.585186 9.424407 30 C 10.338804 11.457866 11.486553 10.383865 9.140116 31 C 8.975862 10.114287 10.197468 9.143245 7.870938 32 H 9.061025 9.637441 9.322257 8.368462 7.706170 33 H 9.089331 10.146007 10.312736 9.439443 8.297420 34 H 5.212454 6.096702 5.912685 4.755952 3.562437 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176604 8.799596 7.502380 6.498117 42 H 11.971387 12.987702 12.831032 11.612762 10.471564 43 H 11.046830 12.216712 12.331114 11.278594 10.004510 44 H 6.798342 7.973093 8.295016 7.509534 6.250697 45 H 5.389907 6.443346 6.649803 5.852744 4.671710 46 H 6.402902 7.386542 7.277227 6.131811 4.910135 47 H 6.747116 7.899004 8.071528 7.124621 5.824907 48 H 7.806617 8.904870 8.910319 7.801067 6.525428 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123558 5.023110 5.582636 6.192682 6.266725 33 H 3.349701 4.190892 4.594489 4.329908 3.505493 34 H 3.189673 3.605257 4.991236 5.874859 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067243 36 H 7.256179 8.303950 9.581464 9.978691 9.132867 37 H 8.384243 9.227663 10.590392 11.205994 10.530956 38 H 10.109960 10.736320 12.122935 12.919471 12.413288 39 H 8.162554 8.251725 9.556352 10.668231 10.607058 40 H 5.880371 6.153293 7.509241 8.503337 8.314528 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886482 4.169333 5.142515 5.207100 4.245516 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366953 3.676535 4.786203 5.527837 5.329524 47 H 4.011890 4.693170 5.619035 5.980390 5.465026 48 H 2.673080 3.129209 3.896202 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757224 0.000000 33 H 2.927154 4.162106 0.000000 34 H 4.428814 5.343010 5.237539 0.000000 35 H 2.810148 7.019526 4.429965 3.502281 0.000000 36 H 7.772062 9.374211 8.074694 5.289966 5.190198 37 H 9.150691 9.537922 9.184116 5.763885 6.831058 38 H 11.055700 10.491229 10.973454 7.134440 8.951999 39 H 9.438474 8.343330 9.794103 5.010616 8.070083 40 H 7.100614 7.114128 7.731243 2.713406 5.607697 41 H 3.368978 4.895047 4.883797 3.168807 4.475502 42 H 3.388161 6.865693 5.095630 6.928739 6.007457 43 H 2.136758 6.983733 3.771919 6.552546 4.550462 44 H 2.965231 5.171316 2.556056 3.554725 2.462534 45 H 4.145811 4.707149 3.725302 2.417712 3.245382 46 H 4.338606 7.418164 6.386860 2.590282 3.061165 47 H 4.487547 8.573831 6.703905 3.866605 2.511860 48 H 3.169497 7.583622 5.752461 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237635 8.926387 10.234426 7.432140 5.485979 42 H 11.039990 12.288497 13.995236 11.657796 9.532401 43 H 9.621752 11.153641 13.138338 11.556383 9.225888 44 H 5.560157 6.821099 8.793617 8.039179 5.806137 45 H 4.832513 5.591486 7.306738 6.366943 4.284135 46 H 5.849700 6.833034 8.404944 6.367749 4.052719 47 H 5.452446 6.920022 8.816344 7.554670 5.195017 48 H 6.739087 8.085732 9.890800 8.069286 5.696025 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632111 6.216053 4.705942 0.000000 45 H 4.472213 7.182798 6.133118 1.771177 0.000000 46 H 3.471084 6.488718 6.182404 4.678389 4.365541 47 H 4.830410 6.896399 6.074000 4.789835 4.920345 48 H 3.436945 5.176186 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8170938233 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000002 0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2032. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2343 102. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2032. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2426 96. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000770 0.000000525 0.000001943 2 9 -0.000001008 0.000000686 0.000001438 3 9 -0.000003073 0.000000052 -0.000001184 4 8 -0.000000656 -0.000000041 -0.000000629 5 7 0.000000355 -0.000000189 -0.000000171 6 7 0.000000309 -0.000000334 -0.000000988 7 7 0.000000226 -0.000000165 -0.000000628 8 7 0.000000377 0.000000069 0.000000346 9 7 0.000003024 -0.000001182 -0.000002339 10 6 0.000000199 -0.000000456 -0.000001368 11 6 0.000000014 -0.000000174 -0.000000238 12 6 0.000000232 0.000000035 0.000000317 13 6 -0.000000553 0.000000246 0.000000297 14 6 -0.000000708 0.000000250 0.000000918 15 6 -0.000001460 0.000000536 0.000000853 16 6 0.000000137 0.000000250 0.000000964 17 6 0.000001312 0.000000177 0.000001423 18 6 0.000001055 0.000000134 0.000000611 19 6 0.000002735 -0.000000908 -0.000001737 20 6 0.000001523 -0.000000213 -0.000000018 21 6 0.000002298 -0.000000269 0.000000186 22 6 0.000002715 -0.000000538 -0.000000417 23 6 0.000002300 -0.000000733 -0.000001203 24 6 0.000001575 -0.000000685 -0.000001379 25 6 0.000001169 -0.000000418 -0.000000819 26 6 -0.000001398 0.000000243 0.000000320 27 6 -0.000001871 0.000000130 -0.000000491 28 6 -0.000002674 0.000000259 -0.000000495 29 6 -0.000002721 0.000000416 0.000000118 30 6 -0.000002200 0.000000568 0.000000795 31 6 -0.000001489 0.000000479 0.000000752 32 1 0.000000321 -0.000000681 -0.000001882 33 1 -0.000000205 0.000000248 0.000000545 34 1 -0.000000336 -0.000000028 -0.000000496 35 1 -0.000000639 0.000000537 0.000001508 36 1 0.000001852 0.000000285 0.000001689 37 1 0.000002612 -0.000000142 0.000000742 38 1 0.000003288 -0.000000556 -0.000000299 39 1 0.000001260 -0.000000818 -0.000001985 40 1 0.000000573 -0.000000393 -0.000000928 41 1 -0.000001800 -0.000000085 -0.000000984 42 1 -0.000003299 0.000000479 0.000000095 43 1 -0.000002280 0.000000732 0.000001291 44 1 0.000000348 0.000000248 0.000000912 45 1 0.000000710 -0.000000024 0.000000210 46 1 -0.000001440 0.000000292 0.000000278 47 1 -0.000001462 0.000000629 0.000001312 48 1 -0.000002017 0.000000529 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003299 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000044 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 79 DE= 2.09D-11 DEPred=-4.81D-12 R=-4.35D+00 Trust test=-4.35D+00 RLast= 4.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 ITU= 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00231 0.00325 0.00367 0.00572 Eigenvalues --- 0.00802 0.00838 0.00960 0.01244 0.01608 Eigenvalues --- 0.01695 0.01826 0.01931 0.02010 0.02045 Eigenvalues --- 0.02080 0.02112 0.02122 0.02128 0.02149 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02236 0.02244 0.02262 0.02285 0.02366 Eigenvalues --- 0.02438 0.02514 0.03653 0.04450 0.04591 Eigenvalues --- 0.04982 0.05103 0.05386 0.05497 0.05577 Eigenvalues --- 0.05627 0.05893 0.06459 0.06955 0.07136 Eigenvalues --- 0.08249 0.08358 0.08796 0.09556 0.12405 Eigenvalues --- 0.14791 0.15344 0.15643 0.15727 0.15931 Eigenvalues --- 0.15988 0.15997 0.16001 0.16010 0.16034 Eigenvalues --- 0.16052 0.16064 0.16132 0.16530 0.18209 Eigenvalues --- 0.18416 0.19369 0.20307 0.22037 0.22257 Eigenvalues --- 0.22859 0.22947 0.23521 0.23755 0.23794 Eigenvalues --- 0.24239 0.24519 0.24887 0.24974 0.25151 Eigenvalues --- 0.25217 0.25415 0.25691 0.26297 0.26518 Eigenvalues --- 0.28994 0.29780 0.29896 0.30941 0.32751 Eigenvalues --- 0.33431 0.33663 0.34452 0.34516 0.34543 Eigenvalues --- 0.34649 0.34831 0.35077 0.35272 0.35394 Eigenvalues --- 0.35432 0.35460 0.35490 0.35520 0.35643 Eigenvalues --- 0.35798 0.35956 0.36372 0.36799 0.37592 Eigenvalues --- 0.39055 0.41188 0.41510 0.41947 0.42319 Eigenvalues --- 0.43130 0.45098 0.45275 0.45801 0.46098 Eigenvalues --- 0.46387 0.46699 0.46916 0.47101 0.47660 Eigenvalues --- 0.48006 0.48707 0.49025 0.50801 0.51744 Eigenvalues --- 0.52144 0.53312 0.54430 0.55396 0.58396 Eigenvalues --- 0.62700 0.67400 1.23141 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-2.26489337D-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= 1.72762973D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001381 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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2.65254 R35 2.61430 -0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000072 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.297238D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120039 6.735565 2 9 0 -1.792290 10.948073 2.995952 3 9 0 2.395536 9.331946 -0.055777 4 8 0 1.184357 8.321257 4.471353 5 7 0 1.088260 11.290214 4.951495 6 7 0 2.380360 11.058404 5.302346 7 7 0 2.202682 12.983960 4.100520 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545372 3.962400 12.095253 10 6 0 2.996090 12.105573 4.768832 11 6 0 1.008427 12.429722 4.233432 12 6 0 0.044442 10.326074 5.219836 13 6 0 0.057020 9.133086 4.227818 14 6 0 -1.258198 8.307036 4.409635 15 6 0 -1.273058 7.083619 3.494301 16 6 0 -1.414261 7.885436 5.841031 17 6 0 -2.157947 7.390884 8.100523 18 6 0 -0.863408 7.021894 7.818245 19 6 0 2.793426 4.484336 11.367637 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238779 6.213861 10.098964 22 6 0 0.646698 5.595314 10.963373 23 6 0 1.877534 5.119698 10.482013 24 6 0 2.200567 5.275796 9.125387 25 6 0 1.305191 5.895246 8.269617 26 6 0 0.174637 9.632802 2.797732 27 6 0 1.247081 9.243679 1.993661 28 6 0 1.349122 9.725640 0.697484 29 6 0 0.418741 10.595250 0.149050 30 6 0 -0.651659 10.995789 0.941799 31 6 0 -0.751202 10.512507 2.236058 32 1 0 4.063584 12.240950 4.877319 33 1 0 0.069809 12.810139 3.853155 34 1 0 1.018965 7.872689 5.320254 35 1 0 -2.098634 8.958667 4.150992 36 1 0 -2.715101 7.262414 9.017289 37 1 0 -1.179707 6.586945 10.490855 38 1 0 0.397445 5.479957 12.012699 39 1 0 3.150571 4.908569 8.751946 40 1 0 1.553075 6.010476 7.220105 41 1 0 1.996147 8.568486 2.387283 42 1 0 0.533566 10.950597 -0.868307 43 1 0 -1.405625 11.680480 0.570734 44 1 0 -0.909612 10.855336 5.177134 45 1 0 0.183252 9.948511 6.235615 46 1 0 -0.412626 6.443316 3.702533 47 1 0 -2.183887 6.499850 3.644638 48 1 0 -1.230631 7.386449 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815547 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794096 0.000000 5 N 5.391370 3.498397 5.533223 3.009066 0.000000 6 N 6.202790 4.768924 5.629421 3.100476 1.358807 7 N 7.519712 4.617868 5.536173 4.786992 2.198833 8 N 2.566753 5.244444 7.459633 2.825757 4.557569 9 N 9.350839 12.652570 13.334229 9.093837 10.524615 10 C 7.376280 5.235598 5.597367 4.206175 2.082784 11 C 6.327639 3.401567 5.469699 4.119107 1.349246 12 C 3.972459 2.950615 5.860719 2.424649 1.446074 13 C 4.000683 2.869080 4.884403 1.410413 2.498073 14 C 2.847934 3.042832 5.860044 2.443377 3.833905 15 C 3.767952 3.930898 5.578227 2.919807 5.039314 16 C 1.742348 4.197276 7.167935 2.969642 4.318148 17 C 1.712320 6.232491 9.540816 5.020704 5.971517 18 C 2.547344 6.287464 8.829342 4.133203 5.499620 19 C 8.184517 11.527957 12.415798 8.054179 9.507600 20 C 3.979975 7.575145 9.565448 4.821161 6.289243 21 C 4.688270 8.676344 10.944443 6.175471 7.350295 22 C 6.063283 9.903559 11.766160 7.061598 8.292740 23 C 6.765808 10.172447 11.360299 6.845328 8.323752 24 C 6.302722 9.256760 10.039131 5.653986 7.404852 25 C 4.991036 7.933283 9.072593 4.508540 6.337402 26 C 5.214659 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644571 3.600321 28 C 7.550788 4.079922 1.348103 4.030078 4.540104 29 C 7.775780 3.621876 2.354912 4.943634 4.898439 30 C 6.844852 2.350077 3.612330 4.793937 4.380830 31 C 5.527015 1.360522 4.067947 3.680286 3.370763 32 H 8.294591 6.285088 5.964908 4.880445 3.124412 33 H 6.250704 2.769386 5.725957 4.666309 2.133955 34 H 4.165521 4.771113 5.738126 0.974269 3.438061 35 H 2.830379 2.320711 6.167156 3.359607 4.029046 36 H 2.443911 7.119843 10.617067 6.082142 6.871638 37 H 4.402370 8.693001 11.469475 6.695599 7.612420 38 H 6.755116 10.770189 12.824910 8.097168 9.170438 39 H 7.132956 9.697368 9.884955 5.816865 7.708564 40 H 4.943097 7.308543 8.042410 3.609889 5.765265 41 H 6.556842 4.514993 2.590545 2.250216 3.848018 42 H 8.806707 4.510222 2.597532 5.987397 5.856032 43 H 7.272414 2.562735 4.511868 5.762570 5.055970 44 H 3.719701 2.354841 6.374016 3.362200 2.057067 45 H 3.611627 3.923940 6.697460 2.600535 2.065955 46 H 4.260595 4.763985 5.509523 2.582267 5.225417 47 H 3.560723 4.512297 6.533373 3.917404 5.946630 48 H 4.658807 3.647502 4.815337 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866060 6.726685 0.000000 9 N 9.892123 12.128771 7.632263 0.000000 10 C 1.326771 1.359301 6.173300 10.967653 0.000000 11 C 2.214789 1.323288 5.804151 11.829617 2.083874 12 C 2.449415 3.602114 3.330340 10.001210 3.475952 13 C 3.203026 4.410136 2.984047 10.039976 4.215033 14 C 4.648233 5.826393 2.474176 10.050814 5.714619 15 C 5.693454 6.874758 3.148316 10.340969 6.713425 16 C 4.975647 6.488960 1.307299 8.894013 6.197609 17 C 6.471224 8.142334 2.311242 7.761457 7.739028 18 C 5.757186 7.666068 1.378989 6.862262 7.073784 19 C 8.954147 11.198373 6.480441 1.169301 10.083082 20 C 6.252304 8.352123 2.458021 5.398700 7.561362 21 C 7.303221 9.368900 3.740277 4.834670 8.578284 22 C 8.055939 10.203524 4.881412 3.514238 9.288457 23 C 7.896202 10.132906 5.088922 2.592984 9.093627 24 C 6.934445 9.201363 4.239309 3.514770 8.139919 25 C 6.051354 8.272648 2.855866 4.836300 7.326854 26 C 3.629140 4.128012 4.443361 11.399965 4.237974 27 C 3.940172 4.397924 5.220551 11.628251 4.353280 28 C 4.903516 4.788096 6.568935 12.959459 4.995243 29 C 5.533437 4.949999 7.231950 14.017213 5.501470 30 C 5.311444 4.698681 6.697932 13.837744 5.402210 31 C 4.416652 4.278987 5.365579 12.592385 4.795310 32 H 2.100548 2.149055 6.898308 10.995521 1.081499 33 H 3.241508 2.154194 6.142950 12.581502 3.146108 34 H 3.464462 5.386466 1.996142 8.220322 4.704295 35 H 5.078967 5.891252 3.324517 10.951200 6.020046 36 H 7.360303 9.005292 3.354861 7.717348 8.609487 37 H 7.719369 9.653949 4.089532 5.638147 8.979648 38 H 8.948736 11.053123 5.843913 3.495602 10.155066 39 H 7.093197 9.367294 4.875040 3.496970 8.227146 40 H 5.462947 7.667025 2.496226 5.650745 6.726161 41 H 3.852909 4.740701 4.980473 10.856371 4.379799 42 H 6.441990 5.622255 8.306460 15.031957 6.259019 43 H 6.091701 5.213284 7.450954 14.727377 6.097526 44 H 3.298611 3.921290 3.823450 10.734049 4.121202 45 H 2.632515 4.225006 2.736142 9.026224 3.836199 46 H 5.626652 7.055370 2.955867 9.605126 6.694586 47 H 6.660388 7.841779 3.453153 10.520264 7.714927 48 H 5.889607 6.772061 4.155998 11.298826 6.748030 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431183 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394842 2.910397 2.514708 1.500333 2.483947 17 C 7.097197 4.665213 4.789488 3.907882 4.700502 18 C 6.752721 4.300409 4.265616 3.664160 4.343744 19 C 10.826461 8.915058 8.948509 8.913052 9.234825 20 C 7.606429 5.292348 5.288231 4.924285 5.460381 21 C 8.636950 6.387206 6.563515 6.147281 6.741497 22 C 9.598545 7.465320 7.630940 7.343946 7.854142 23 C 9.655908 7.626079 7.650916 7.540936 7.912733 24 C 8.748204 6.738509 6.592395 6.587093 6.858822 25 C 7.686236 5.524752 5.327070 5.223711 5.555469 26 C 3.252569 2.522730 1.519439 2.531581 3.013198 27 C 3.901846 3.609172 2.533759 3.604255 3.642647 28 C 4.464421 4.744932 3.805772 4.752959 4.655995 29 C 4.516103 5.091701 4.348001 5.118655 5.136579 30 C 3.955616 4.385736 3.843151 4.429805 4.712375 31 C 3.280474 3.093661 2.554042 3.137767 3.689550 32 H 3.127972 4.465150 5.112066 6.634438 7.549208 33 H 1.081818 2.835320 3.696113 4.727706 5.892801 34 H 4.684852 2.641756 1.925449 2.490654 3.034816 35 H 4.659275 2.757717 2.164063 1.094464 2.151424 36 H 7.965614 5.605509 5.841498 4.944116 5.710942 37 H 8.836363 6.577482 6.872988 6.320294 7.014782 38 H 10.449379 8.351793 8.606139 8.278896 8.827538 39 H 9.031805 7.174482 6.919851 7.059922 7.207092 40 H 7.100956 4.990134 4.576315 4.590881 4.797945 41 H 4.392380 3.862852 2.732500 3.840446 3.757395 42 H 5.333014 6.139605 5.431476 6.168914 6.103258 43 H 4.450210 5.054825 4.690715 5.112633 5.449399 44 H 2.654833 1.091861 2.191283 2.684101 4.146067 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175621 4.193677 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211822 5.753253 10.334797 6.777230 27 C 4.871327 7.233314 6.581510 10.626098 7.424088 28 C 6.121986 8.517958 7.931630 11.975368 8.805235 29 C 6.565183 8.951715 8.557413 12.993810 9.577493 30 C 5.853062 8.155463 7.944947 12.765803 9.093030 31 C 4.509653 6.790833 6.584662 11.501694 7.752117 32 H 7.064419 8.521715 7.756470 10.193262 8.079514 33 H 5.514237 7.236806 7.077895 11.541426 8.081079 34 H 2.488366 4.249095 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631412 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897610 6.990264 42 H 7.629184 10.017769 9.635477 14.022761 10.651790 43 H 6.494494 8.698525 8.632660 13.637801 9.852165 44 H 3.084758 4.701805 4.655413 9.624160 5.808409 45 H 2.638943 3.937074 3.487879 7.937749 4.365937 46 H 2.766977 4.825593 4.180555 8.536404 5.059806 47 H 2.708563 4.544175 4.408536 9.406416 5.572401 48 H 3.437494 5.731136 5.398194 10.209329 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072674 9.121504 9.072824 7.945258 6.722276 27 C 8.779722 9.701895 9.458161 8.216737 7.113579 28 C 10.160799 11.087897 10.827323 9.568470 8.485932 29 C 10.891726 11.916413 11.784730 10.585184 9.424406 30 C 10.338810 11.457871 11.486555 10.383864 9.140116 31 C 8.975869 10.114293 10.197471 9.143245 7.870938 32 H 9.060999 9.637407 9.322212 8.368409 7.706125 33 H 9.089347 10.146018 10.312735 9.439432 8.297412 34 H 5.212457 6.096705 5.912686 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367149 9.176605 8.799595 7.502376 6.498113 42 H 11.971391 12.987705 12.831032 11.612759 10.471562 43 H 11.046837 12.216718 12.331117 11.278594 10.004511 44 H 6.798361 7.973110 8.295026 7.509539 6.250703 45 H 5.389915 6.443353 6.649806 5.852744 4.671709 46 H 6.402906 7.386547 7.277235 6.131822 4.910146 47 H 6.747115 7.899005 8.071534 7.124631 5.824916 48 H 7.806620 8.904874 8.910326 7.801076 6.525436 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393996 1.385128 32 H 5.123576 5.023127 5.582661 6.192716 6.266758 33 H 3.349683 4.190862 4.594457 4.329882 3.505478 34 H 3.189671 3.605256 4.991235 5.874857 5.631661 35 H 2.730116 3.991130 4.939836 5.003111 4.067250 36 H 7.256184 8.303954 9.581469 9.978698 9.132876 37 H 8.384249 9.227667 10.590396 11.206002 10.530965 38 H 10.109965 10.736323 12.122937 12.919475 12.413294 39 H 8.162550 8.251720 9.556346 10.668226 10.607055 40 H 5.880368 6.153288 7.509236 8.503334 8.314525 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886475 4.169324 5.142505 5.207091 4.245508 45 H 3.452359 4.429751 5.663904 6.125356 5.460619 46 H 3.366951 3.676534 4.786201 5.527835 5.329521 47 H 4.011891 4.693172 5.619038 5.980394 5.465028 48 H 2.673081 3.129214 3.896207 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757251 0.000000 33 H 2.927145 4.162106 0.000000 34 H 4.428814 5.342995 5.237527 0.000000 35 H 2.810153 7.019534 4.429976 3.502278 0.000000 36 H 7.772071 9.374205 8.074729 5.289967 5.190198 37 H 9.150701 9.537906 9.184144 5.763889 6.831058 38 H 11.055707 10.491198 10.973471 7.134444 8.951999 39 H 9.438472 8.343269 9.794083 5.010615 8.070083 40 H 7.100612 7.114078 7.731226 2.713401 5.607697 41 H 3.368978 4.895055 4.883767 3.168806 4.475505 42 H 3.388161 6.865730 5.095603 6.928738 6.007464 43 H 2.136758 6.983770 3.771912 6.552545 4.550469 44 H 2.965224 5.171314 2.556060 3.554726 2.462538 45 H 4.145811 4.707145 3.725305 2.417713 3.245374 46 H 4.338605 7.418162 6.386851 2.590286 3.061165 47 H 4.487549 8.573833 6.703907 3.866606 2.511860 48 H 3.169496 7.583634 5.752453 3.683032 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455370 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472394 0.000000 41 H 8.237637 8.926390 10.234427 7.432135 5.485973 42 H 11.039997 12.288504 13.995240 11.657791 9.532398 43 H 9.621763 11.153651 13.138345 11.556380 9.225887 44 H 5.560186 6.821125 8.793637 8.039179 5.806137 45 H 4.832523 5.591498 7.306747 6.366939 4.284128 46 H 5.849696 6.833035 8.404948 6.367763 4.052733 47 H 5.452437 6.920018 8.816343 7.554682 5.195030 48 H 6.739082 8.085732 9.890803 8.069297 5.696036 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632104 6.216043 4.705934 0.000000 45 H 4.472216 7.182799 6.133117 1.771176 0.000000 46 H 3.471083 6.488716 6.182402 4.678393 4.365543 47 H 4.830412 6.896403 6.074002 4.789841 4.920342 48 H 3.436950 5.176189 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8166484124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2808. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2343 102. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2808. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1953 186. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000597 0.000000511 0.000001821 2 9 -0.000001018 0.000000542 0.000001513 3 9 -0.000003192 0.000000090 -0.000001101 4 8 -0.000000631 -0.000000146 -0.000000386 5 7 0.000000084 -0.000000087 -0.000000228 6 7 0.000000456 -0.000000403 -0.000001048 7 7 -0.000000108 -0.000000381 -0.000000823 8 7 0.000000448 0.000000069 0.000000390 9 7 0.000003092 -0.000001152 -0.000002233 10 6 0.000000422 -0.000000407 -0.000001187 11 6 0.000000032 0.000000156 0.000000075 12 6 0.000000166 0.000000159 0.000000333 13 6 -0.000000635 0.000000074 0.000000158 14 6 -0.000000619 0.000000526 0.000000908 15 6 -0.000001440 0.000000411 0.000000817 16 6 0.000000060 0.000000357 0.000001011 17 6 0.000001380 0.000000334 0.000001362 18 6 0.000001144 -0.000000047 0.000000536 19 6 0.000002689 -0.000001036 -0.000001857 20 6 0.000001532 -0.000000236 -0.000000028 21 6 0.000002318 -0.000000288 0.000000133 22 6 0.000002670 -0.000000491 -0.000000449 23 6 0.000002364 -0.000000697 -0.000001189 24 6 0.000001505 -0.000000633 -0.000001381 25 6 0.000001168 -0.000000441 -0.000000779 26 6 -0.000001359 0.000000279 0.000000053 27 6 -0.000001977 0.000000081 -0.000000485 28 6 -0.000002459 0.000000126 -0.000000546 29 6 -0.000002796 0.000000448 0.000000138 30 6 -0.000002205 0.000000566 0.000000780 31 6 -0.000001500 0.000000448 0.000000829 32 1 0.000000418 -0.000000664 -0.000001918 33 1 -0.000000075 0.000000110 0.000000498 34 1 -0.000000075 -0.000000191 -0.000000434 35 1 -0.000000743 0.000000639 0.000001441 36 1 0.000001875 0.000000295 0.000001716 37 1 0.000002609 -0.000000111 0.000000731 38 1 0.000003308 -0.000000561 -0.000000280 39 1 0.000001257 -0.000000817 -0.000001960 40 1 0.000000545 -0.000000367 -0.000000939 41 1 -0.000001823 -0.000000036 -0.000000979 42 1 -0.000003269 0.000000494 0.000000073 43 1 -0.000002303 0.000000753 0.000001301 44 1 0.000000232 0.000000271 0.000000963 45 1 0.000000760 -0.000000057 0.000000208 46 1 -0.000001443 0.000000298 0.000000264 47 1 -0.000001464 0.000000641 0.000001335 48 1 -0.000001996 0.000000572 0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000274 RMS 0.000000049 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 80 DE= 4.50D-11 DEPred=-4.30D-12 R=-1.05D+01 Trust test=-1.05D+01 RLast= 5.00D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 ITU= -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00244 0.00335 0.00368 0.00575 Eigenvalues --- 0.00802 0.00838 0.00959 0.01246 0.01610 Eigenvalues --- 0.01696 0.01826 0.01931 0.01994 0.02045 Eigenvalues --- 0.02065 0.02112 0.02122 0.02128 0.02147 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02226 Eigenvalues --- 0.02235 0.02244 0.02262 0.02285 0.02358 Eigenvalues --- 0.02435 0.02513 0.03639 0.04440 0.04592 Eigenvalues --- 0.04982 0.05106 0.05385 0.05492 0.05574 Eigenvalues --- 0.05626 0.05897 0.06428 0.06950 0.07142 Eigenvalues --- 0.08244 0.08363 0.08794 0.09548 0.12435 Eigenvalues --- 0.14797 0.15300 0.15628 0.15732 0.15931 Eigenvalues --- 0.15988 0.15997 0.16001 0.16010 0.16033 Eigenvalues --- 0.16049 0.16063 0.16131 0.16519 0.18189 Eigenvalues --- 0.18533 0.19382 0.20322 0.22037 0.22242 Eigenvalues --- 0.22859 0.22938 0.23501 0.23765 0.23799 Eigenvalues --- 0.24204 0.24522 0.24867 0.24973 0.25131 Eigenvalues --- 0.25215 0.25424 0.25697 0.26306 0.26518 Eigenvalues --- 0.28978 0.29777 0.29898 0.30933 0.32754 Eigenvalues --- 0.33434 0.33649 0.34451 0.34516 0.34543 Eigenvalues --- 0.34649 0.34833 0.35063 0.35272 0.35394 Eigenvalues --- 0.35429 0.35461 0.35489 0.35520 0.35641 Eigenvalues --- 0.35803 0.35956 0.36369 0.36799 0.37628 Eigenvalues --- 0.39048 0.41260 0.41516 0.41943 0.42320 Eigenvalues --- 0.43111 0.45086 0.45260 0.45804 0.46072 Eigenvalues --- 0.46383 0.46698 0.46916 0.47101 0.47661 Eigenvalues --- 0.48006 0.48715 0.48996 0.50776 0.51728 Eigenvalues --- 0.52156 0.53319 0.54427 0.55388 0.58395 Eigenvalues --- 0.62693 0.67356 1.23171 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.92316648D-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= 1.63919381D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 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2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00000 0.00000 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95884 D8 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01254 D11 -3.13623 -0.00000 0.00000 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0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000083 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-6.088774D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890921 8.120057 6.735566 2 9 0 -1.792281 10.948069 2.995959 3 9 0 2.395538 9.331941 -0.055780 4 8 0 1.184365 8.321253 4.471356 5 7 0 1.088254 11.290220 4.951495 6 7 0 2.380362 11.058415 5.302320 7 7 0 2.202649 12.983982 4.100519 8 7 0 -0.465263 7.306575 6.529040 9 7 0 3.545359 3.962383 12.095253 10 6 0 2.996075 12.105594 4.768806 11 6 0 1.008400 12.429736 4.233447 12 6 0 0.044447 10.326069 5.219841 13 6 0 0.057028 9.133083 4.227820 14 6 0 -1.258191 8.307034 4.409633 15 6 0 -1.273048 7.083615 3.494302 16 6 0 -1.414257 7.885438 5.841030 17 6 0 -2.157941 7.390902 8.100526 18 6 0 -0.863406 7.021898 7.818245 19 6 0 2.793416 4.484321 11.367635 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238777 6.213869 10.098966 22 6 0 0.646698 5.595319 10.963374 23 6 0 1.877527 5.119688 10.482012 24 6 0 2.200557 5.275777 9.125385 25 6 0 1.305183 5.895231 8.269614 26 6 0 0.174645 9.632800 2.797734 27 6 0 1.247087 9.243675 1.993661 28 6 0 1.349126 9.725636 0.697484 29 6 0 0.418745 10.595248 0.149053 30 6 0 -0.651653 10.995788 0.941803 31 6 0 -0.751194 10.512505 2.236063 32 1 0 4.063571 12.240976 4.877275 33 1 0 0.069773 12.810149 3.853188 34 1 0 1.018973 7.872682 5.320255 35 1 0 -2.098626 8.958665 4.150986 36 1 0 -2.715092 7.262442 9.017294 37 1 0 -1.179700 6.586965 10.490858 38 1 0 0.397448 5.479968 12.012702 39 1 0 3.150556 4.908539 8.751941 40 1 0 1.553064 6.010454 7.220101 41 1 0 1.996153 8.568482 2.387282 42 1 0 0.533568 10.950595 -0.868304 43 1 0 -1.405620 11.680479 0.570740 44 1 0 -0.909612 10.855322 5.177149 45 1 0 0.183269 9.948503 6.235617 46 1 0 -0.412618 6.443312 3.702538 47 1 0 -2.183879 6.499847 3.644637 48 1 0 -1.230616 7.386443 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815530 0.000000 3 F 8.691242 5.427965 0.000000 4 O 4.666378 4.235254 4.794099 0.000000 5 N 5.391352 3.498381 5.533231 3.009076 0.000000 6 N 6.202787 4.768902 5.629403 3.100478 1.358807 7 N 7.519688 4.617842 5.536192 4.787010 2.198833 8 N 2.566754 5.244437 7.459634 2.825758 4.557576 9 N 9.350839 12.652563 13.334235 9.093836 10.524630 10 C 7.376270 5.235571 5.597359 4.206186 2.082784 11 C 6.327609 3.401548 5.469730 4.119125 1.349246 12 C 3.972442 2.950611 5.860724 2.424650 1.446074 13 C 4.000677 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042827 5.860041 2.443377 3.833904 15 C 3.767960 3.930898 5.578223 2.919806 5.039315 16 C 1.742348 4.197266 7.167934 2.969643 4.318145 17 C 1.712320 6.232475 9.540813 5.020701 5.971504 18 C 2.547344 6.287453 8.829342 4.133202 5.499619 19 C 8.184518 11.527950 12.415802 8.054177 9.507613 20 C 3.979976 7.575135 9.565449 4.821159 6.289248 21 C 4.688270 8.676332 10.944443 6.175467 7.350293 22 C 6.063284 9.903548 11.766161 7.061594 8.292742 23 C 6.765809 10.172439 11.360302 6.845326 8.323764 24 C 6.302722 9.256755 10.039136 5.653986 7.404870 25 C 4.991036 7.933278 9.072597 4.508541 6.337419 26 C 5.214653 2.374453 3.628418 2.353869 2.867126 27 C 6.393066 3.625923 2.350944 2.644573 3.600327 28 C 7.550782 4.079922 1.348103 4.030080 4.540108 29 C 7.775771 3.621877 2.354912 4.943635 4.898436 30 C 6.844840 2.350077 3.612330 4.793938 4.380821 31 C 5.527003 1.360522 4.067947 3.680286 3.370754 32 H 8.294587 6.285058 5.964884 4.880453 3.124413 33 H 6.250662 2.769373 5.726005 4.666329 2.133955 34 H 4.165522 4.771112 5.738128 0.974269 3.438074 35 H 2.830380 2.320703 6.167149 3.359607 4.029041 36 H 2.443911 7.119825 10.617064 6.082138 6.871621 37 H 4.402371 8.692986 11.469472 6.695593 7.612410 38 H 6.755117 10.770177 12.824910 8.097163 9.170436 39 H 7.132956 9.697366 9.884963 5.816867 7.708589 40 H 4.943096 7.308540 8.042417 3.609894 5.765289 41 H 6.556840 4.514992 2.590546 2.250219 3.848029 42 H 8.806697 4.510223 2.597531 5.987399 5.856030 43 H 7.272400 2.562736 4.511869 5.762570 5.055958 44 H 3.719667 2.354845 6.374029 3.362200 2.057067 45 H 3.611621 3.923942 6.697459 2.600529 2.065956 46 H 4.260601 4.763986 5.509525 2.582266 5.225421 47 H 3.560735 4.512295 6.533367 3.917403 5.946629 48 H 4.658814 3.647506 4.815329 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866080 6.726695 0.000000 9 N 9.892159 12.128804 7.632262 0.000000 10 C 1.326771 1.359301 6.173319 10.967698 0.000000 11 C 2.214789 1.323288 5.804155 11.829633 2.083874 12 C 2.449415 3.602114 3.330338 10.001208 3.475953 13 C 3.203020 4.410139 2.984046 10.039974 4.215031 14 C 4.648232 5.826389 2.474175 10.050813 5.714616 15 C 5.693450 6.874759 3.148311 10.340962 6.713423 16 C 4.975654 6.488956 1.307299 8.894012 6.197613 17 C 6.471229 8.142318 2.311242 7.761457 7.739028 18 C 5.757203 7.666070 1.378988 6.862262 7.073799 19 C 8.954182 11.198404 6.480441 1.169301 10.083125 20 C 6.252329 8.352135 2.458021 5.398700 7.561387 21 C 7.303241 9.368904 3.740277 4.834670 8.578303 22 C 8.055964 10.203535 4.881411 3.514237 9.288483 23 C 7.896235 10.132931 5.088922 2.592984 9.093665 24 C 6.934483 9.201397 4.239309 3.514771 8.139964 25 C 6.051389 8.272678 2.855865 4.836300 7.326894 26 C 3.629121 4.128011 4.443360 11.399964 4.237960 27 C 3.940155 4.397937 5.220552 11.628252 4.353271 28 C 4.903495 4.788107 6.568935 12.959462 4.995228 29 C 5.533410 4.949995 7.231948 14.017214 5.501445 30 C 5.311417 4.698664 6.697929 13.837743 5.402180 31 C 4.416627 4.278971 5.365575 12.592382 4.795284 32 H 2.100548 2.149055 6.898331 10.995583 1.081499 33 H 3.241508 2.154194 6.142945 12.581506 3.146108 34 H 3.464476 5.386486 1.996145 8.220320 4.704313 35 H 5.078962 5.891239 3.324518 10.951200 6.020037 36 H 7.360306 9.005270 3.354861 7.717349 8.609483 37 H 7.719381 9.653940 4.089531 5.638146 8.979657 38 H 8.948757 11.053128 5.843913 3.495601 10.155087 39 H 7.093241 9.367340 4.875040 3.496971 8.227200 40 H 5.462986 7.667063 2.496224 5.650747 6.726207 41 H 3.852899 4.740724 4.980475 10.856375 4.379801 42 H 6.441962 5.622250 8.306458 15.031959 6.258992 43 H 6.091672 5.213258 7.450949 14.727375 6.097491 44 H 3.298613 3.921288 3.823436 10.734036 4.121203 45 H 2.632521 4.225006 2.736143 9.026218 3.836203 46 H 5.626652 7.055379 2.955859 9.605116 6.694591 47 H 6.660387 7.841777 3.453148 10.520257 7.714925 48 H 5.889596 6.772060 4.155993 11.298817 6.748022 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431190 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859382 3.902152 2.550975 1.528008 0.000000 16 C 5.394834 2.910391 2.514706 1.500332 2.483947 17 C 7.097173 4.665197 4.789481 3.907881 4.700506 18 C 6.752714 4.300401 4.265613 3.664159 4.343743 19 C 10.826475 8.915056 8.948507 8.913050 9.234817 20 C 7.606430 5.292342 5.288229 4.924284 5.460377 21 C 8.636942 6.387195 6.563510 6.147280 6.741495 22 C 9.598542 7.465312 7.630936 7.343945 7.854138 23 C 9.655918 7.626075 7.650913 7.540934 7.912726 24 C 8.748224 6.738511 6.592394 6.587091 6.858812 25 C 7.686253 5.524753 5.327070 5.223709 5.555460 26 C 3.252579 2.522732 1.519439 2.531579 3.013199 27 C 3.901871 3.609177 2.533760 3.604252 3.642645 28 C 4.464447 4.744936 3.805773 4.752955 4.655992 29 C 4.516117 5.091704 4.348000 5.118650 5.136577 30 C 3.955617 4.385737 3.843150 4.429800 4.712375 31 C 3.280471 3.093661 2.554041 3.137763 3.689551 32 H 3.127973 4.465151 5.112062 6.634436 7.549205 33 H 1.081818 2.835319 3.696123 4.727702 5.892806 34 H 4.684870 2.641759 1.925451 2.490657 3.034814 35 H 4.659264 2.757718 2.164063 1.094464 2.151425 36 H 7.965583 5.605490 5.841491 4.944115 5.710947 37 H 8.836343 6.577466 6.872981 6.320293 7.014783 38 H 10.449371 8.351782 8.606133 8.278895 8.827536 39 H 9.031835 7.174488 6.919853 7.059920 7.207080 40 H 7.100982 4.990140 4.576317 4.590879 4.797933 41 H 4.392410 3.862856 2.732501 3.840445 3.757393 42 H 5.333028 6.139608 5.431475 6.168909 6.103256 43 H 4.450202 5.054825 4.690714 5.112628 5.449399 44 H 2.654830 1.091862 2.191284 2.684094 4.146063 45 H 3.293333 1.092533 2.170736 2.847182 4.224128 46 H 6.175632 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699646 3.506522 2.169802 1.092244 48 H 5.800592 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852211 6.211816 5.753250 10.334796 6.777227 27 C 4.871325 7.233310 6.581508 10.626099 7.424088 28 C 6.121983 8.517953 7.931628 11.975370 8.805235 29 C 6.565179 8.951707 8.557409 12.993810 9.577491 30 C 5.853056 8.155453 7.944941 12.765801 9.093025 31 C 4.509648 6.790822 6.584655 11.501691 7.752112 32 H 7.064427 8.521723 7.756493 10.193320 8.079549 33 H 5.514222 7.236769 7.077877 11.541428 8.081068 34 H 2.488369 4.249094 3.241472 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896321 4.631411 2.673830 3.409633 40 H 3.771259 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897613 6.990266 42 H 7.629179 10.017762 9.635473 14.022761 10.651787 43 H 6.494487 8.698513 8.632653 13.637798 9.852159 44 H 3.084740 4.701772 4.655391 9.624147 5.808391 45 H 2.638945 3.937064 3.487873 7.937743 4.365931 46 H 2.766976 4.825596 4.180552 8.536394 5.059799 47 H 2.708564 4.544183 4.408536 9.406409 5.572398 48 H 3.437493 5.731139 5.398192 10.209320 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121500 9.072823 7.945258 6.722277 27 C 8.779720 9.701893 9.458162 8.216739 7.113581 28 C 10.160797 11.087895 10.827325 9.568474 8.485935 29 C 10.891721 11.916409 11.784729 10.585186 9.424407 30 C 10.338802 11.457865 11.486552 10.383864 9.140115 31 C 8.975861 10.114286 10.197467 9.143244 7.870937 32 H 9.061030 9.637447 9.322264 8.368468 7.706175 33 H 9.089326 10.146002 10.312733 9.439442 8.297418 34 H 5.212454 6.096702 5.912684 4.755951 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799597 7.502380 6.498118 42 H 11.971387 12.987702 12.831032 11.612762 10.471564 43 H 11.046829 12.216711 12.331113 11.278593 10.004509 44 H 6.798337 7.973089 8.295012 7.509530 6.250693 45 H 5.389905 6.443343 6.649799 5.852741 4.671707 46 H 6.402902 7.386540 7.277226 6.131809 4.910134 47 H 6.747116 7.899003 8.071528 7.124621 5.824906 48 H 7.806617 8.904869 8.910318 7.801066 6.525426 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123555 5.023109 5.582633 6.192678 6.266719 33 H 3.349706 4.190900 4.594500 4.329917 3.505499 34 H 3.189673 3.605258 4.991237 5.874859 5.631662 35 H 2.730112 3.991125 4.939829 5.003102 4.067242 36 H 7.256177 8.303950 9.581463 9.978689 9.132864 37 H 8.384242 9.227663 10.590392 11.205994 10.530955 38 H 10.109960 10.736320 12.122935 12.919470 12.413287 39 H 8.162553 8.251725 9.556352 10.668231 10.607057 40 H 5.880370 6.153293 7.509241 8.503337 8.314527 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886484 4.169335 5.142517 5.207103 4.245518 45 H 3.452359 4.429750 5.663904 6.125356 5.460620 46 H 3.366954 3.676536 4.786203 5.527838 5.329524 47 H 4.011891 4.693169 5.619034 5.980390 5.465025 48 H 2.673081 3.129208 3.896201 4.276420 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757219 0.000000 33 H 2.927158 4.162106 0.000000 34 H 4.428814 5.343014 5.237542 0.000000 35 H 2.810146 7.019525 4.429963 3.502281 0.000000 36 H 7.772059 9.374211 8.074684 5.289966 5.190199 37 H 9.150690 9.537927 9.184110 5.763885 6.831059 38 H 11.055699 10.491235 10.973449 7.134440 8.952000 39 H 9.438473 8.343337 9.794103 5.010615 8.070082 40 H 7.100613 7.114133 7.731242 2.713404 5.607696 41 H 3.368977 4.895048 4.883806 3.168808 4.475501 42 H 3.388161 6.865689 5.095639 6.928739 6.007454 43 H 2.136758 6.983727 3.771923 6.552546 4.550460 44 H 2.965233 5.171316 2.556055 3.554724 2.462534 45 H 4.145812 4.707150 3.725301 2.417710 3.245383 46 H 4.338607 7.418165 6.386862 2.590282 3.061165 47 H 4.487548 8.573831 6.703905 3.866605 2.511860 48 H 3.169499 7.583621 5.752464 3.683028 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237635 8.926388 10.234426 7.432141 5.485980 42 H 11.039988 12.288496 13.995235 11.657796 9.532401 43 H 9.621749 11.153639 13.138336 11.556382 9.225887 44 H 5.560150 6.821095 8.793613 8.039176 5.806133 45 H 4.832510 5.591485 7.306736 6.366940 4.284131 46 H 5.849701 6.833033 8.404943 6.367748 4.052717 47 H 5.452448 6.920023 8.816344 7.554669 5.195016 48 H 6.739088 8.085732 9.890800 8.069284 5.696024 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632112 6.216056 4.705944 0.000000 45 H 4.472213 7.182799 6.133118 1.771176 0.000000 46 H 3.471084 6.488719 6.182405 4.678388 4.365540 47 H 4.830409 6.896398 6.073999 4.789834 4.920345 48 H 3.436943 5.176186 4.688483 4.427336 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171764651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000005 0.000003 -0.000003 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1313 831. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2345 81. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.41D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000790 0.000000523 0.000001932 2 9 -0.000000964 0.000000713 0.000001407 3 9 -0.000003000 0.000000022 -0.000001230 4 8 -0.000000604 0.000000002 -0.000000697 5 7 0.000000447 -0.000000096 -0.000000196 6 7 0.000000308 -0.000000356 -0.000000950 7 7 0.000000245 -0.000000085 -0.000000624 8 7 0.000000379 0.000000062 0.000000376 9 7 0.000003033 -0.000001218 -0.000002339 10 6 0.000000133 -0.000000508 -0.000001390 11 6 -0.000000021 -0.000000266 -0.000000300 12 6 0.000000210 -0.000000067 0.000000303 13 6 -0.000000552 0.000000301 0.000000294 14 6 -0.000000772 0.000000199 0.000000932 15 6 -0.000001443 0.000000575 0.000000856 16 6 0.000000097 0.000000264 0.000000954 17 6 0.000001314 0.000000164 0.000001415 18 6 0.000001062 0.000000129 0.000000634 19 6 0.000002740 -0.000000851 -0.000001718 20 6 0.000001527 -0.000000208 -0.000000014 21 6 0.000002279 -0.000000251 0.000000168 22 6 0.000002725 -0.000000556 -0.000000387 23 6 0.000002275 -0.000000747 -0.000001222 24 6 0.000001611 -0.000000705 -0.000001390 25 6 0.000001156 -0.000000407 -0.000000818 26 6 -0.000001382 0.000000223 0.000000364 27 6 -0.000001839 0.000000162 -0.000000473 28 6 -0.000002776 0.000000294 -0.000000425 29 6 -0.000002692 0.000000402 0.000000101 30 6 -0.000002203 0.000000570 0.000000804 31 6 -0.000001554 0.000000490 0.000000771 32 1 0.000000318 -0.000000680 -0.000001875 33 1 -0.000000179 0.000000278 0.000000560 34 1 -0.000000368 -0.000000043 -0.000000482 35 1 -0.000000628 0.000000507 0.000001526 36 1 0.000001854 0.000000284 0.000001685 37 1 0.000002614 -0.000000145 0.000000739 38 1 0.000003284 -0.000000554 -0.000000304 39 1 0.000001252 -0.000000819 -0.000001986 40 1 0.000000576 -0.000000400 -0.000000923 41 1 -0.000001801 -0.000000102 -0.000000988 42 1 -0.000003307 0.000000484 0.000000098 43 1 -0.000002276 0.000000731 0.000001290 44 1 0.000000351 0.000000259 0.000000904 45 1 0.000000705 -0.000000009 0.000000207 46 1 -0.000001437 0.000000275 0.000000276 47 1 -0.000001463 0.000000634 0.000001311 48 1 -0.000002024 0.000000528 0.000000823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000323 RMS 0.000000059 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 81 DE= -3.55D-11 DEPred=-6.09D-12 R= 5.83D+00 Trust test= 5.83D+00 RLast= 6.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 ITU= 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 ITU= 0 Eigenvalues --- 0.00170 0.00228 0.00330 0.00368 0.00572 Eigenvalues --- 0.00800 0.00834 0.00958 0.01241 0.01609 Eigenvalues --- 0.01696 0.01826 0.01931 0.02015 0.02045 Eigenvalues --- 0.02087 0.02112 0.02122 0.02128 0.02150 Eigenvalues --- 0.02174 0.02186 0.02207 0.02217 0.02227 Eigenvalues --- 0.02236 0.02244 0.02262 0.02285 0.02378 Eigenvalues --- 0.02437 0.02517 0.03641 0.04445 0.04594 Eigenvalues --- 0.04981 0.05107 0.05386 0.05485 0.05570 Eigenvalues --- 0.05629 0.05897 0.06385 0.06965 0.07137 Eigenvalues --- 0.08254 0.08359 0.08821 0.09549 0.12402 Eigenvalues --- 0.14771 0.15350 0.15625 0.15722 0.15930 Eigenvalues --- 0.15988 0.15997 0.16001 0.16010 0.16034 Eigenvalues --- 0.16048 0.16065 0.16132 0.16510 0.18141 Eigenvalues --- 0.18437 0.19375 0.20295 0.22037 0.22261 Eigenvalues --- 0.22858 0.22943 0.23531 0.23757 0.23800 Eigenvalues --- 0.24273 0.24526 0.24850 0.24974 0.25115 Eigenvalues --- 0.25219 0.25424 0.25702 0.26307 0.26537 Eigenvalues --- 0.29030 0.29772 0.29897 0.30930 0.32747 Eigenvalues --- 0.33448 0.33630 0.34453 0.34516 0.34543 Eigenvalues --- 0.34649 0.34828 0.35077 0.35273 0.35394 Eigenvalues --- 0.35432 0.35462 0.35490 0.35520 0.35646 Eigenvalues --- 0.35799 0.35956 0.36368 0.36795 0.37643 Eigenvalues --- 0.39029 0.41218 0.41518 0.41944 0.42319 Eigenvalues --- 0.43138 0.45107 0.45291 0.45810 0.46100 Eigenvalues --- 0.46373 0.46699 0.46915 0.47102 0.47659 Eigenvalues --- 0.48005 0.48704 0.49063 0.50788 0.51651 Eigenvalues --- 0.52158 0.53318 0.54426 0.55395 0.58392 Eigenvalues --- 0.62696 0.67359 1.23204 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-4.38768237D-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= 1.69653354D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000103 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-9.249012D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890932 8.120033 6.735564 2 9 0 -1.792292 10.948073 2.995950 3 9 0 2.395536 9.331947 -0.055776 4 8 0 1.184355 8.321259 4.471353 5 7 0 1.088261 11.290213 4.951494 6 7 0 2.380359 11.058403 5.302353 7 7 0 2.202690 12.983953 4.100519 8 7 0 -0.465263 7.306581 6.529042 9 7 0 3.545375 3.962403 12.095252 10 6 0 2.996093 12.105567 4.768837 11 6 0 1.008433 12.429718 4.233427 12 6 0 0.044440 10.326075 5.219835 13 6 0 0.057018 9.133087 4.227818 14 6 0 -1.258200 8.307037 4.409635 15 6 0 -1.273060 7.083620 3.494301 16 6 0 -1.414262 7.885436 5.841032 17 6 0 -2.157948 7.390878 8.100522 18 6 0 -0.863408 7.021893 7.818245 19 6 0 2.793429 4.484339 11.367637 20 6 0 0.071503 6.373065 8.738635 21 6 0 -0.238779 6.213859 10.098964 22 6 0 0.646699 5.595313 10.963372 23 6 0 1.877536 5.119700 10.482014 24 6 0 2.200570 5.275800 9.125388 25 6 0 1.305193 5.895249 8.269617 26 6 0 0.174634 9.632803 2.797732 27 6 0 1.247079 9.243680 1.993661 28 6 0 1.349121 9.725641 0.697485 29 6 0 0.418741 10.595251 0.149050 30 6 0 -0.651660 10.995790 0.941798 31 6 0 -0.751204 10.512507 2.236057 32 1 0 4.063587 12.240943 4.877330 33 1 0 0.069818 12.810136 3.853144 34 1 0 1.018963 7.872691 5.320254 35 1 0 -2.098637 8.958667 4.150993 36 1 0 -2.715103 7.262406 9.017288 37 1 0 -1.179709 6.586940 10.490854 38 1 0 0.397445 5.479954 12.012699 39 1 0 3.150575 4.908575 8.751947 40 1 0 1.553078 6.010480 7.220106 41 1 0 1.996145 8.568487 2.387284 42 1 0 0.533566 10.950598 -0.868307 43 1 0 -1.405626 11.680480 0.570733 44 1 0 -0.909613 10.855340 5.177130 45 1 0 0.183247 9.948514 6.235614 46 1 0 -0.412628 6.443317 3.702532 47 1 0 -2.183890 6.499851 3.644639 48 1 0 -1.230634 7.386451 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815552 0.000000 3 F 8.691247 5.427965 0.000000 4 O 4.666381 4.235257 4.794095 0.000000 5 N 5.391375 3.498400 5.533221 3.009063 0.000000 6 N 6.202791 4.768930 5.629425 3.100474 1.358807 7 N 7.519719 4.617875 5.536165 4.786987 2.198833 8 N 2.566753 5.244446 7.459632 2.825756 4.557567 9 N 9.350839 12.652572 13.334227 9.093837 10.524613 10 C 7.376283 5.235605 5.597368 4.206172 2.082784 11 C 6.327647 3.401571 5.469689 4.119101 1.349246 12 C 3.972463 2.950615 5.860718 2.424649 1.446074 13 C 4.000684 2.869080 4.884403 1.410413 2.498072 14 C 2.847934 3.042833 5.860045 2.443376 3.833906 15 C 3.767950 3.930898 5.578228 2.919807 5.039314 16 C 1.742348 4.197278 7.167935 2.969642 4.318149 17 C 1.712320 6.232496 9.540816 5.020704 5.971521 18 C 2.547344 6.287467 8.829341 4.133203 5.499621 19 C 8.184517 11.527959 12.415796 8.054180 9.507598 20 C 3.979975 7.575148 9.565447 4.821161 6.289243 21 C 4.688269 8.676347 10.944443 6.175471 7.350296 22 C 6.063283 9.903562 11.766159 7.061598 8.292740 23 C 6.765808 10.172449 11.360297 6.845328 8.323751 24 C 6.302722 9.256762 10.039129 5.653986 7.404849 25 C 4.991036 7.933285 9.072591 4.508540 6.337400 26 C 5.214661 2.374453 3.628419 2.353867 2.867127 27 C 6.393071 3.625923 2.350944 2.644570 3.600319 28 C 7.550790 4.079921 1.348103 4.030077 4.540102 29 C 7.775783 3.621876 2.354912 4.943633 4.898438 30 C 6.844855 2.350077 3.612330 4.793937 4.380831 31 C 5.527018 1.360522 4.067947 3.680286 3.370765 32 H 8.294592 6.285095 5.964912 4.880442 3.124412 33 H 6.250716 2.769389 5.725942 4.666304 2.133955 34 H 4.165520 4.771113 5.738125 0.974269 3.438058 35 H 2.830379 2.320713 6.167158 3.359607 4.029048 36 H 2.443911 7.119848 10.617067 6.082143 6.871643 37 H 4.402370 8.693005 11.469475 6.695600 7.612422 38 H 6.755116 10.770192 12.824909 8.097168 9.170439 39 H 7.132956 9.697370 9.884952 5.816865 7.708559 40 H 4.943097 7.308544 8.042408 3.609889 5.765261 41 H 6.556842 4.514993 2.590545 2.250215 3.848015 42 H 8.806710 4.510222 2.597532 5.987397 5.856032 43 H 7.272418 2.562735 4.511868 5.762570 5.055972 44 H 3.719710 2.354840 6.374013 3.362200 2.057068 45 H 3.611630 3.923940 6.697460 2.600537 2.065955 46 H 4.260593 4.763985 5.509523 2.582268 5.225416 47 H 3.560719 4.512297 6.533374 3.917404 5.946630 48 H 4.658805 3.647500 4.815339 3.288239 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866056 6.726683 0.000000 9 N 9.892115 12.128765 7.632263 0.000000 10 C 1.326771 1.359301 6.173295 10.967643 0.000000 11 C 2.214789 1.323288 5.804151 11.829615 2.083874 12 C 2.449414 3.602114 3.330341 10.001212 3.475952 13 C 3.203027 4.410135 2.984047 10.039977 4.215033 14 C 4.648233 5.826394 2.474176 10.050815 5.714619 15 C 5.693455 6.874757 3.148318 10.340971 6.713425 16 C 4.975645 6.488961 1.307299 8.894013 6.197608 17 C 6.471223 8.142339 2.311242 7.761457 7.739028 18 C 5.757182 7.666069 1.378989 6.862262 7.073781 19 C 8.954139 11.198367 6.480441 1.169301 10.083073 20 C 6.252299 8.352121 2.458021 5.398700 7.561356 21 C 7.303216 9.368901 3.740277 4.834671 8.578279 22 C 8.055933 10.203523 4.881412 3.514238 9.288451 23 C 7.896195 10.132901 5.088923 2.592984 9.093618 24 C 6.934437 9.201356 4.239310 3.514770 8.139909 25 C 6.051346 8.272642 2.855866 4.836299 7.326845 26 C 3.629144 4.128011 4.443361 11.399965 4.237977 27 C 3.940176 4.397918 5.220551 11.628250 4.353280 28 C 4.903521 4.788091 6.568935 12.959458 4.995245 29 C 5.533443 4.949997 7.231951 14.017213 5.501475 30 C 5.311451 4.698684 6.697933 13.837745 5.402216 31 C 4.416657 4.278990 5.365580 12.592386 4.795315 32 H 2.100548 2.149055 6.898301 10.995507 1.081499 33 H 3.241508 2.154194 6.142952 12.581503 3.146108 34 H 3.464459 5.386461 1.996141 8.220323 4.704290 35 H 5.078969 5.891255 3.324517 10.951200 6.020048 36 H 7.360303 9.005299 3.354861 7.717348 8.609489 37 H 7.719365 9.653952 4.089532 5.638147 8.979646 38 H 8.948730 11.053122 5.843913 3.495603 10.155060 39 H 7.093187 9.367284 4.875041 3.496970 8.227134 40 H 5.462938 7.667017 2.496226 5.650745 6.726151 41 H 3.852911 4.740693 4.980472 10.856370 4.379797 42 H 6.441996 5.622254 8.306461 15.031957 6.259024 43 H 6.091707 5.213289 7.450955 14.727378 6.097533 44 H 3.298611 3.921290 3.823454 10.734054 4.121202 45 H 2.632514 4.225006 2.736142 9.026227 3.836198 46 H 5.626653 7.055367 2.955868 9.605128 6.694584 47 H 6.660388 7.841778 3.453154 10.520265 7.714927 48 H 5.889609 6.772060 4.155999 11.298828 6.748031 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431180 1.551604 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859376 3.902152 2.550974 1.528008 0.000000 16 C 5.394844 2.910398 2.514708 1.500333 2.483947 17 C 7.097204 4.665218 4.789489 3.907882 4.700501 18 C 6.752724 4.300412 4.265617 3.664161 4.343744 19 C 10.826459 8.915060 8.948510 8.913052 9.234826 20 C 7.606430 5.292351 5.288232 4.924286 5.460382 21 C 8.636954 6.387209 6.563516 6.147282 6.741498 22 C 9.598547 7.465323 7.630941 7.343947 7.854143 23 C 9.655907 7.626081 7.650917 7.540937 7.912734 24 C 8.748201 6.738511 6.592395 6.587094 6.858824 25 C 7.686233 5.524753 5.327070 5.223712 5.555471 26 C 3.252565 2.522729 1.519439 2.531581 3.013198 27 C 3.901838 3.609171 2.533759 3.604255 3.642648 28 C 4.464413 4.744930 3.805772 4.752960 4.655996 29 C 4.516097 5.091700 4.348001 5.118656 5.136579 30 C 3.955614 4.385735 3.843151 4.429806 4.712376 31 C 3.280473 3.093660 2.554042 3.137768 3.689550 32 H 3.127972 4.465150 5.112067 6.634438 7.549209 33 H 1.081818 2.835321 3.696110 4.727707 5.892798 34 H 4.684848 2.641756 1.925449 2.490654 3.034816 35 H 4.659278 2.757717 2.164063 1.094464 2.151424 36 H 7.965624 5.605515 5.841500 4.944116 5.710940 37 H 8.836369 6.577486 6.872989 6.320294 7.014782 38 H 10.449383 8.351797 8.606140 8.278897 8.827538 39 H 9.031799 7.174483 6.919851 7.059923 7.207094 40 H 7.100951 4.990134 4.576315 4.590882 4.797948 41 H 4.392371 3.862850 2.732500 3.840446 3.757396 42 H 5.333008 6.139604 5.431476 6.168915 6.103259 43 H 4.450210 5.054825 4.690715 5.112634 5.449399 44 H 2.654834 1.091861 2.191283 2.684103 4.146068 45 H 3.293336 1.092533 2.170737 2.847177 4.224127 46 H 6.175618 4.193677 2.780531 2.165280 1.092562 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800583 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605917 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153831 3.776089 2.485135 3.715271 1.403666 26 C 3.852215 6.211824 5.753254 10.334798 6.777230 27 C 4.871327 7.233315 6.581510 10.626098 7.424088 28 C 6.121986 8.517959 7.931631 11.975368 8.805235 29 C 6.565185 8.951717 8.557414 12.993809 9.577494 30 C 5.853064 8.155466 7.944949 12.765804 9.093031 31 C 4.509655 6.790835 6.584663 11.501695 7.752118 32 H 7.064417 8.521713 7.756464 10.193248 8.079505 33 H 5.514241 7.236817 7.077901 11.541428 8.081083 34 H 2.488365 4.249095 3.241472 7.155453 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178420 5.896321 4.631412 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901613 7.161309 6.329639 9.897609 6.990263 42 H 7.629186 10.017772 9.635478 14.022760 10.651790 43 H 6.494497 8.698529 8.632663 13.637802 9.852167 44 H 3.084763 4.701814 4.655420 9.624165 5.808415 45 H 2.638943 3.937078 3.487881 7.937752 4.365940 46 H 2.766977 4.825592 4.180556 8.536407 5.059807 47 H 2.708563 4.544172 4.408536 9.406418 5.572402 48 H 3.437493 5.731135 5.398195 10.209331 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072675 9.121505 9.072825 7.945258 6.722276 27 C 8.779722 9.701895 9.458161 8.216736 7.113578 28 C 10.160800 11.087897 10.827323 9.568469 8.485931 29 C 10.891727 11.916413 11.784730 10.585184 9.424406 30 C 10.338812 11.457873 11.486556 10.383865 9.140116 31 C 8.975871 10.114295 10.197472 9.143246 7.870939 32 H 9.060991 9.637398 9.322199 8.368396 7.706113 33 H 9.089355 10.146024 10.312737 9.439432 8.297412 34 H 5.212457 6.096706 5.912687 4.755953 3.562436 35 H 6.809655 8.078213 8.404132 7.536000 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367148 9.176604 8.799594 7.502375 6.498112 42 H 11.971392 12.987706 12.831032 11.612759 10.471562 43 H 11.046840 12.216720 12.331118 11.278595 10.004512 44 H 6.798368 7.973117 8.295031 7.509543 6.250707 45 H 5.389919 6.443356 6.649809 5.852746 4.671711 46 H 6.402907 7.386548 7.277238 6.131825 4.910149 47 H 6.747115 7.899005 8.071536 7.124633 5.824918 48 H 7.806620 8.904875 8.910328 7.801078 6.525438 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393996 1.385128 32 H 5.123580 5.023131 5.582667 6.192724 6.266767 33 H 3.349676 4.190850 4.594443 4.329869 3.505470 34 H 3.189671 3.605255 4.991234 5.874857 5.631661 35 H 2.730117 3.991131 4.939839 5.003114 4.067253 36 H 7.256186 8.303955 9.581470 9.978701 9.132880 37 H 8.384251 9.227668 10.590397 11.206003 10.530967 38 H 10.109966 10.736323 12.122938 12.919477 12.413296 39 H 8.162550 8.251718 9.556345 10.668225 10.607054 40 H 5.880367 6.153287 7.509235 8.503333 8.314525 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886473 4.169321 5.142501 5.207087 4.245504 45 H 3.452359 4.429751 5.663904 6.125356 5.460618 46 H 3.366950 3.676533 4.786201 5.527835 5.329521 47 H 4.011891 4.693173 5.619039 5.980395 5.465028 48 H 2.673080 3.129215 3.896208 4.276424 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757258 0.000000 33 H 2.927139 4.162106 0.000000 34 H 4.428813 5.342990 5.237523 0.000000 35 H 2.810155 7.019537 4.429980 3.502277 0.000000 36 H 7.772075 9.374205 8.074743 5.289968 5.190198 37 H 9.150703 9.537901 9.184154 5.763890 6.831058 38 H 11.055709 10.491190 10.973479 7.134444 8.951999 39 H 9.438472 8.343253 9.794079 5.010616 8.070083 40 H 7.100613 7.114065 7.731223 2.713401 5.607698 41 H 3.368978 4.895056 4.883755 3.168806 4.475506 42 H 3.388161 6.865739 5.095590 6.928737 6.007467 43 H 2.136758 6.983780 3.771907 6.552545 4.550472 44 H 2.965221 5.171314 2.556062 3.554727 2.462539 45 H 4.145810 4.707144 3.725307 2.417715 3.245371 46 H 4.338604 7.418161 6.386847 2.590287 3.061165 47 H 4.487549 8.573833 6.703906 3.866606 2.511860 48 H 3.169495 7.583636 5.752448 3.683033 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926389 10.234427 7.432133 5.485971 42 H 11.039999 12.288505 13.995241 11.657790 9.532397 43 H 9.621767 11.153654 13.138348 11.556381 9.225887 44 H 5.560196 6.821133 8.793644 8.039182 5.806140 45 H 4.832527 5.591502 7.306751 6.366942 4.284130 46 H 5.849695 6.833035 8.404949 6.367766 4.052737 47 H 5.452434 6.920017 8.816343 7.554685 5.195034 48 H 6.739081 8.085732 9.890804 8.069300 5.696039 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632102 6.216039 4.705931 0.000000 45 H 4.472216 7.182798 6.133116 1.771176 0.000000 46 H 3.471083 6.488715 6.182401 4.678395 4.365544 47 H 4.830413 6.896404 6.074002 4.789842 4.920342 48 H 3.436952 5.176189 4.688479 4.427333 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8165491169 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000007 -0.000004 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2753. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3276 1975. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2753. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 2422 2159. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000571 0.000000505 0.000001814 2 9 -0.000001073 0.000000504 0.000001550 3 9 -0.000003255 0.000000115 -0.000001060 4 8 -0.000000671 -0.000000201 -0.000000300 5 7 0.000000013 -0.000000150 -0.000000186 6 7 0.000000460 -0.000000403 -0.000001076 7 7 -0.000000179 -0.000000465 -0.000000859 8 7 0.000000461 0.000000054 0.000000378 9 7 0.000003092 -0.000001111 -0.000002208 10 6 0.000000497 -0.000000348 -0.000001146 11 6 0.000000071 0.000000280 0.000000132 12 6 0.000000149 0.000000229 0.000000329 13 6 -0.000000608 0.000000045 0.000000140 14 6 -0.000000590 0.000000570 0.000000877 15 6 -0.000001451 0.000000381 0.000000821 16 6 0.000000070 0.000000374 0.000001035 17 6 0.000001388 0.000000355 0.000001361 18 6 0.000001154 -0.000000050 0.000000509 19 6 0.000002713 -0.000001135 -0.000001885 20 6 0.000001525 -0.000000245 -0.000000034 21 6 0.000002333 -0.000000299 0.000000134 22 6 0.000002634 -0.000000463 -0.000000474 23 6 0.000002369 -0.000000663 -0.000001169 24 6 0.000001477 -0.000000608 -0.000001398 25 6 0.000001167 -0.000000451 -0.000000774 26 6 -0.000001376 0.000000296 0.000000005 27 6 -0.000002017 0.000000041 -0.000000497 28 6 -0.000002353 0.000000080 -0.000000594 29 6 -0.000002831 0.000000475 0.000000147 30 6 -0.000002217 0.000000565 0.000000775 31 6 -0.000001432 0.000000433 0.000000793 32 1 0.000000437 -0.000000664 -0.000001931 33 1 -0.000000070 0.000000076 0.000000499 34 1 -0.000000010 -0.000000200 -0.000000434 35 1 -0.000000759 0.000000685 0.000001420 36 1 0.000001871 0.000000300 0.000001721 37 1 0.000002609 -0.000000106 0.000000734 38 1 0.000003315 -0.000000565 -0.000000269 39 1 0.000001267 -0.000000818 -0.000001955 40 1 0.000000543 -0.000000358 -0.000000944 41 1 -0.000001824 -0.000000015 -0.000000979 42 1 -0.000003262 0.000000491 0.000000066 43 1 -0.000002306 0.000000754 0.000001302 44 1 0.000000220 0.000000261 0.000000982 45 1 0.000000776 -0.000000071 0.000000210 46 1 -0.000001445 0.000000314 0.000000265 47 1 -0.000001464 0.000000634 0.000001337 48 1 -0.000001990 0.000000573 0.000000835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000387 RMS 0.000000075 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 82 DE= 3.82D-11 DEPred=-9.25D-12 R=-4.13D+00 Trust test=-4.13D+00 RLast= 7.76D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 ITU= 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 ITU= 1 0 Eigenvalues --- 0.00162 0.00246 0.00340 0.00368 0.00578 Eigenvalues --- 0.00800 0.00838 0.00957 0.01246 0.01613 Eigenvalues --- 0.01696 0.01826 0.01931 0.01992 0.02045 Eigenvalues --- 0.02064 0.02112 0.02122 0.02128 0.02145 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02226 Eigenvalues --- 0.02235 0.02244 0.02262 0.02285 0.02362 Eigenvalues --- 0.02436 0.02513 0.03624 0.04431 0.04592 Eigenvalues --- 0.04979 0.05108 0.05376 0.05454 0.05571 Eigenvalues --- 0.05625 0.05900 0.06371 0.06967 0.07150 Eigenvalues --- 0.08238 0.08377 0.08790 0.09541 0.12446 Eigenvalues --- 0.14784 0.15282 0.15615 0.15732 0.15931 Eigenvalues --- 0.15988 0.15997 0.16001 0.16010 0.16033 Eigenvalues --- 0.16047 0.16064 0.16131 0.16499 0.18149 Eigenvalues --- 0.18588 0.19398 0.20317 0.22037 0.22239 Eigenvalues --- 0.22859 0.22930 0.23503 0.23768 0.23803 Eigenvalues --- 0.24221 0.24526 0.24818 0.24972 0.25091 Eigenvalues --- 0.25217 0.25433 0.25706 0.26307 0.26540 Eigenvalues --- 0.28982 0.29770 0.29905 0.30913 0.32757 Eigenvalues --- 0.33463 0.33637 0.34452 0.34516 0.34543 Eigenvalues --- 0.34649 0.34835 0.35067 0.35273 0.35394 Eigenvalues --- 0.35430 0.35462 0.35489 0.35520 0.35642 Eigenvalues --- 0.35810 0.35956 0.36373 0.36808 0.37624 Eigenvalues --- 0.39035 0.41291 0.41522 0.41938 0.42320 Eigenvalues --- 0.43112 0.45088 0.45269 0.45823 0.46050 Eigenvalues --- 0.46367 0.46698 0.46916 0.47101 0.47659 Eigenvalues --- 0.48003 0.48717 0.49006 0.50770 0.51662 Eigenvalues --- 0.52157 0.53324 0.54426 0.55401 0.58394 Eigenvalues --- 0.62685 0.67327 1.23251 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-7.21437216D-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= 1.62416325D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002418 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55992 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 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2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 0.00000 0.00000 0.00000 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0.00000 -3.13980 D30 1.22663 0.00000 0.00000 0.00002 0.00002 1.22665 D31 -2.94485 0.00000 0.00000 0.00002 0.00002 -2.94482 D32 -0.82572 -0.00000 0.00000 0.00002 0.00002 -0.82571 D33 -2.95255 0.00000 0.00000 0.00002 0.00002 -2.95252 D34 -0.84083 0.00000 0.00000 0.00002 0.00002 -0.84081 D35 1.27829 -0.00000 0.00000 0.00002 0.00002 1.27831 D36 -0.87183 0.00000 0.00000 0.00002 0.00002 -0.87181 D37 1.23988 0.00000 0.00000 0.00002 0.00002 1.23990 D38 -2.92418 -0.00000 0.00000 0.00002 0.00002 -2.92417 D39 -0.99559 -0.00000 0.00000 0.00001 0.00001 -0.99558 D40 1.14384 0.00000 0.00000 0.00001 0.00001 1.14385 D41 -3.08139 -0.00000 0.00000 0.00001 0.00001 -3.08138 D42 -3.10111 0.00000 0.00000 0.00001 0.00001 -3.10110 D43 -0.96168 0.00000 0.00000 0.00001 0.00001 -0.96167 D44 1.09628 0.00000 0.00000 0.00001 0.00001 1.09628 D45 1.06215 0.00000 0.00000 0.00001 0.00001 1.06216 D46 -3.08160 0.00000 0.00000 0.00001 0.00001 -3.08159 D47 -1.02365 -0.00000 0.00000 0.00001 0.00001 -1.02364 D48 0.02179 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-0.00590 0.00000 0.00000 0.00000 0.00000 -0.00589 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10972 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11499 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.502638D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890918 8.120064 6.735567 2 9 0 -1.792279 10.948068 2.995961 3 9 0 2.395538 9.331940 -0.055781 4 8 0 1.184367 8.321252 4.471356 5 7 0 1.088253 11.290222 4.951494 6 7 0 2.380364 11.058418 5.302312 7 7 0 2.202641 12.983989 4.100519 8 7 0 -0.465263 7.306573 6.529039 9 7 0 3.545355 3.962379 12.095253 10 6 0 2.996072 12.105599 4.768799 11 6 0 1.008393 12.429740 4.233452 12 6 0 0.044450 10.326067 5.219842 13 6 0 0.057030 9.133081 4.227820 14 6 0 -1.258189 8.307033 4.409632 15 6 0 -1.273046 7.083613 3.494302 16 6 0 -1.414256 7.885438 5.841030 17 6 0 -2.157939 7.390909 8.100527 18 6 0 -0.863406 7.021900 7.818245 19 6 0 2.793413 4.484316 11.367635 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238777 6.213869 10.098966 22 6 0 0.646696 5.595317 10.963374 23 6 0 1.877525 5.119685 10.482012 24 6 0 2.200555 5.275774 9.125384 25 6 0 1.305182 5.895230 8.269614 26 6 0 0.174647 9.632798 2.797734 27 6 0 1.247088 9.243674 1.993660 28 6 0 1.349126 9.725635 0.697483 29 6 0 0.418746 10.595248 0.149053 30 6 0 -0.651652 10.995787 0.941804 31 6 0 -0.751192 10.512504 2.236064 32 1 0 4.063567 12.240983 4.877262 33 1 0 0.069764 12.810152 3.853198 34 1 0 1.018976 7.872680 5.320254 35 1 0 -2.098623 8.958665 4.150984 36 1 0 -2.715090 7.262452 9.017296 37 1 0 -1.179701 6.586965 10.490859 38 1 0 0.397446 5.479967 12.012702 39 1 0 3.150554 4.908535 8.751941 40 1 0 1.553063 6.010453 7.220101 41 1 0 1.996155 8.568480 2.387281 42 1 0 0.533568 10.950595 -0.868304 43 1 0 -1.405619 11.680479 0.570742 44 1 0 -0.909611 10.855318 5.177152 45 1 0 0.183275 9.948500 6.235617 46 1 0 -0.412616 6.443310 3.702540 47 1 0 -2.183877 6.499847 3.644637 48 1 0 -1.230612 7.386441 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815524 0.000000 3 F 8.691241 5.427965 0.000000 4 O 4.666377 4.235254 4.794100 0.000000 5 N 5.391346 3.498377 5.533233 3.009079 0.000000 6 N 6.202786 4.768897 5.629398 3.100480 1.358807 7 N 7.519680 4.617835 5.536199 4.787016 2.198833 8 N 2.566754 5.244435 7.459635 2.825759 4.557578 9 N 9.350839 12.652561 13.334238 9.093836 10.524634 10 C 7.376267 5.235564 5.597357 4.206190 2.082784 11 C 6.327599 3.401543 5.469740 4.119132 1.349246 12 C 3.972437 2.950611 5.860725 2.424650 1.446074 13 C 4.000675 2.869076 4.884404 1.410413 2.498075 14 C 2.847935 3.042825 5.860040 2.443377 3.833903 15 C 3.767962 3.930898 5.578223 2.919805 5.039315 16 C 1.742348 4.197263 7.167934 2.969643 4.318144 17 C 1.712321 6.232470 9.540813 5.020700 5.971499 18 C 2.547344 6.287450 8.829342 4.133202 5.499619 19 C 8.184518 11.527948 12.415805 8.054177 9.507617 20 C 3.979976 7.575133 9.565451 4.821159 6.289250 21 C 4.688270 8.676329 10.944445 6.175467 7.350294 22 C 6.063284 9.903545 11.766162 7.061594 8.292744 23 C 6.765809 10.172436 11.360304 6.845326 8.323767 24 C 6.302722 9.256753 10.039139 5.653986 7.404874 25 C 4.991036 7.933275 9.072599 4.508541 6.337422 26 C 5.214651 2.374453 3.628418 2.353869 2.867126 27 C 6.393065 3.625923 2.350944 2.644574 3.600329 28 C 7.550781 4.079922 1.348102 4.030081 4.540109 29 C 7.775768 3.621877 2.354912 4.943636 4.898435 30 C 6.844836 2.350077 3.612330 4.793938 4.380819 31 C 5.527000 1.360522 4.067947 3.680286 3.370751 32 H 8.294585 6.285050 5.964878 4.880456 3.124413 33 H 6.250649 2.769371 5.726020 4.666336 2.133955 34 H 4.165523 4.771111 5.738129 0.974269 3.438077 35 H 2.830380 2.320701 6.167146 3.359607 4.029039 36 H 2.443911 7.119819 10.617063 6.082138 6.871615 37 H 4.402371 8.692983 11.469474 6.695594 7.612410 38 H 6.755117 10.770174 12.824912 8.097163 9.170438 39 H 7.132956 9.697363 9.884965 5.816866 7.708593 40 H 4.943096 7.308537 8.042419 3.609893 5.765292 41 H 6.556840 4.514992 2.590546 2.250220 3.848032 42 H 8.806694 4.510223 2.597531 5.987399 5.856029 43 H 7.272395 2.562736 4.511869 5.762571 5.055955 44 H 3.719656 2.354846 6.374032 3.362200 2.057067 45 H 3.611619 3.923942 6.697458 2.600528 2.065956 46 H 4.260603 4.763986 5.509527 2.582266 5.225423 47 H 3.560739 4.512294 6.533367 3.917403 5.946629 48 H 4.658816 3.647508 4.815327 3.288234 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866085 6.726699 0.000000 9 N 9.892170 12.128813 7.632262 0.000000 10 C 1.326771 1.359301 6.173324 10.967711 0.000000 11 C 2.214789 1.323288 5.804156 11.829637 2.083874 12 C 2.449415 3.602114 3.330338 10.001207 3.475953 13 C 3.203019 4.410140 2.984047 10.039974 4.215031 14 C 4.648231 5.826389 2.474174 10.050812 5.714616 15 C 5.693450 6.874761 3.148310 10.340960 6.713423 16 C 4.975656 6.488955 1.307299 8.894012 6.197614 17 C 6.471230 8.142313 2.311242 7.761457 7.739027 18 C 5.757208 7.666071 1.378988 6.862262 7.073803 19 C 8.954193 11.198412 6.480441 1.169301 10.083138 20 C 6.252336 8.352138 2.458020 5.398700 7.561394 21 C 7.303249 9.368907 3.740277 4.834670 8.578311 22 C 8.055973 10.203540 4.881411 3.514237 9.288493 23 C 7.896245 10.132938 5.088922 2.592984 9.093676 24 C 6.934492 9.201405 4.239308 3.514771 8.139975 25 C 6.051397 8.272684 2.855865 4.836301 7.326903 26 C 3.629116 4.128012 4.443360 11.399965 4.237956 27 C 3.940151 4.397942 5.220552 11.628254 4.353270 28 C 4.903489 4.788111 6.568935 12.959464 4.995224 29 C 5.533403 4.949995 7.231948 14.017216 5.501438 30 C 5.311409 4.698661 6.697928 13.837743 5.402172 31 C 4.416621 4.278967 5.365574 12.592382 4.795277 32 H 2.100548 2.149055 6.898339 10.995601 1.081499 33 H 3.241508 2.154194 6.142944 12.581506 3.146108 34 H 3.464480 5.386492 1.996147 8.220320 4.704319 35 H 5.078961 5.891236 3.324518 10.951200 6.020034 36 H 7.360306 9.005263 3.354861 7.717349 8.609481 37 H 7.719389 9.653941 4.089532 5.638146 8.979664 38 H 8.948766 11.053132 5.843913 3.495600 10.155097 39 H 7.093250 9.367349 4.875039 3.496972 8.227212 40 H 5.462993 7.667070 2.496224 5.650747 6.726215 41 H 3.852896 4.740732 4.980476 10.856377 4.379803 42 H 6.441954 5.622250 8.306458 15.031961 6.258984 43 H 6.091664 5.213252 7.450948 14.727375 6.097482 44 H 3.298613 3.921287 3.823432 10.734033 4.121203 45 H 2.632522 4.225006 2.736143 9.026216 3.836204 46 H 5.626653 7.055384 2.955857 9.605113 6.694593 47 H 6.660386 7.841777 3.453146 10.520255 7.714925 48 H 5.889594 6.772061 4.155991 11.298815 6.748020 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431192 1.551606 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859384 3.902152 2.550975 1.528008 0.000000 16 C 5.394832 2.910389 2.514705 1.500332 2.483947 17 C 7.097165 4.665192 4.789479 3.907881 4.700507 18 C 6.752712 4.300398 4.265612 3.664159 4.343742 19 C 10.826478 8.915056 8.948507 8.913049 9.234815 20 C 7.606430 5.292341 5.288228 4.924284 5.460376 21 C 8.636941 6.387193 6.563510 6.147280 6.741494 22 C 9.598543 7.465310 7.630935 7.343944 7.854137 23 C 9.655920 7.626074 7.650913 7.540934 7.912724 24 C 8.748228 6.738510 6.592394 6.587090 6.858810 25 C 7.686255 5.524751 5.327069 5.223708 5.555458 26 C 3.252584 2.522732 1.519439 2.531578 3.013199 27 C 3.901880 3.609178 2.533760 3.604252 3.642645 28 C 4.464455 4.744937 3.805773 4.752954 4.655992 29 C 4.516122 5.091704 4.348000 5.118649 5.136577 30 C 3.955618 4.385737 3.843150 4.429799 4.712376 31 C 3.280471 3.093661 2.554040 3.137762 3.689551 32 H 3.127973 4.465151 5.112061 6.634435 7.549205 33 H 1.081818 2.835319 3.696127 4.727701 5.892809 34 H 4.684875 2.641759 1.925452 2.490657 3.034813 35 H 4.659261 2.757718 2.164063 1.094464 2.151425 36 H 7.965573 5.605484 5.841489 4.944115 5.710949 37 H 8.836340 6.577465 6.872981 6.320293 7.014782 38 H 10.449371 8.351781 8.606133 8.278895 8.827534 39 H 9.031840 7.174487 6.919852 7.059918 7.207077 40 H 7.100985 4.990138 4.576316 4.590877 4.797931 41 H 4.392419 3.862857 2.732501 3.840444 3.757393 42 H 5.333033 6.139608 5.431475 6.168908 6.103256 43 H 4.450201 5.054825 4.690714 5.112626 5.449400 44 H 2.654829 1.091862 2.191285 2.684092 4.146062 45 H 3.293332 1.092533 2.170736 2.847183 4.224128 46 H 6.175636 4.193676 2.780532 2.165280 1.092561 47 H 6.760246 4.699646 3.506522 2.169802 1.092244 48 H 5.800595 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605919 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153829 3.776089 2.485134 3.715272 1.403666 26 C 3.852211 6.211814 5.753249 10.334796 6.777227 27 C 4.871325 7.233310 6.581509 10.626101 7.424088 28 C 6.121983 8.517952 7.931629 11.975372 8.805236 29 C 6.565177 8.951705 8.557408 12.993810 9.577490 30 C 5.853054 8.155450 7.944939 12.765801 9.093024 31 C 4.509646 6.790819 6.584653 11.501690 7.752110 32 H 7.064430 8.521725 7.756499 10.193337 8.079560 33 H 5.514217 7.236757 7.077872 11.541429 8.081064 34 H 2.488370 4.249094 3.241473 7.155449 3.851218 35 H 2.115757 4.249737 4.327311 9.799585 5.695726 36 H 3.488402 1.080456 2.219082 6.601949 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896322 4.631411 2.673830 3.409633 40 H 3.771259 4.056149 2.687029 4.590163 2.152315 41 H 4.901615 7.161309 6.329642 9.897615 6.990268 42 H 7.629178 10.017759 9.635472 14.022762 10.651787 43 H 6.494485 8.698509 8.632650 13.637798 9.852157 44 H 3.084734 4.701762 4.655384 9.624143 5.808385 45 H 2.638945 3.937060 3.487871 7.937741 4.365929 46 H 2.766975 4.825596 4.180551 8.536390 5.059797 47 H 2.708565 4.544185 4.408536 9.406407 5.572397 48 H 3.437493 5.731140 5.398192 10.209317 6.506413 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121500 9.072823 7.945258 6.722276 27 C 8.779721 9.701894 9.458163 8.216740 7.113582 28 C 10.160798 11.087896 10.827326 9.568475 8.485936 29 C 10.891720 11.916409 11.784730 10.585186 9.424407 30 C 10.338801 11.457864 11.486552 10.383864 9.140114 31 C 8.975860 10.114285 10.197466 9.143243 7.870935 32 H 9.061041 9.637461 9.322279 8.368483 7.706188 33 H 9.089321 10.145999 10.312733 9.439442 8.297418 34 H 5.212454 6.096702 5.912684 4.755950 3.562435 35 H 6.809656 8.078214 8.404132 7.535998 6.159029 36 H 2.898561 4.227075 5.275315 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084676 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367150 9.176607 8.799598 7.502382 6.498119 42 H 11.971387 12.987702 12.831033 11.612762 10.471564 43 H 11.046827 12.216709 12.331112 11.278592 10.004508 44 H 6.798332 7.973084 8.295007 7.509526 6.250688 45 H 5.389904 6.443341 6.649797 5.852738 4.671704 46 H 6.402899 7.386538 7.277222 6.131806 4.910131 47 H 6.747115 7.899002 8.071526 7.124619 5.824905 48 H 7.806616 8.904867 8.910316 7.801063 6.525424 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123550 5.023105 5.582626 6.192668 6.266709 33 H 3.349713 4.190912 4.594513 4.329928 3.505506 34 H 3.189673 3.605259 4.991238 5.874859 5.631663 35 H 2.730111 3.991123 4.939827 5.003099 4.067239 36 H 7.256175 8.303949 9.581462 9.978687 9.132860 37 H 8.384242 9.227664 10.590392 11.205994 10.530954 38 H 10.109960 10.736321 12.122936 12.919470 12.413286 39 H 8.162553 8.251725 9.556353 10.668231 10.607057 40 H 5.880370 6.153294 7.509242 8.503337 8.314526 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886486 4.169338 5.142520 5.207106 4.245521 45 H 3.452359 4.429750 5.663904 6.125356 5.460620 46 H 3.366956 3.676537 4.786206 5.527840 5.329526 47 H 4.011891 4.693169 5.619034 5.980389 5.465025 48 H 2.673081 3.129207 3.896200 4.276421 3.952455 31 32 33 34 35 31 C 0.000000 32 H 5.757211 0.000000 33 H 2.927162 4.162106 0.000000 34 H 4.428814 5.343019 5.237546 0.000000 35 H 2.810144 7.019522 4.429959 3.502282 0.000000 36 H 7.772056 9.374212 8.074670 5.289966 5.190198 37 H 9.150689 9.537937 9.184103 5.763886 6.831060 38 H 11.055698 10.491248 10.973445 7.134440 8.952000 39 H 9.438472 8.343352 9.794105 5.010614 8.070081 40 H 7.100612 7.114144 7.731243 2.713403 5.607695 41 H 3.368977 4.895046 4.883818 3.168809 4.475500 42 H 3.388161 6.865677 5.095650 6.928740 6.007452 43 H 2.136758 6.983715 3.771927 6.552546 4.550458 44 H 2.965235 5.171316 2.556053 3.554723 2.462532 45 H 4.145812 4.707152 3.725299 2.417709 3.245386 46 H 4.338609 7.418167 6.386867 2.590280 3.061165 47 H 4.487547 8.573831 6.703905 3.866605 2.511860 48 H 3.169500 7.583618 5.752469 3.683027 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797347 4.300955 4.958416 2.472394 0.000000 41 H 8.237636 8.926389 10.234428 7.432142 5.485981 42 H 11.039985 12.288496 13.995236 11.657796 9.532401 43 H 9.621744 11.153637 13.138335 11.556381 9.225886 44 H 5.560139 6.821089 8.793608 8.039172 5.806128 45 H 4.832506 5.591484 7.306735 6.366937 4.284128 46 H 5.849702 6.833032 8.404940 6.367744 4.052714 47 H 5.452451 6.920023 8.816343 7.554666 5.195014 48 H 6.739090 8.085732 9.890798 8.069281 5.696021 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632115 6.216059 4.705946 0.000000 45 H 4.472212 7.182799 6.133118 1.771176 0.000000 46 H 3.471086 6.488721 6.182407 4.678387 4.365538 47 H 4.830409 6.896398 6.073999 4.789832 4.920346 48 H 3.436941 5.176186 4.688485 4.427336 4.788810 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417649 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8172634077 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000011 0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1727 1608. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1623. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2778 2663. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.64D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000854 0.000000537 0.000001945 2 9 -0.000000929 0.000000772 0.000001378 3 9 -0.000002921 -0.000000007 -0.000001278 4 8 -0.000000583 0.000000060 -0.000000800 5 7 0.000000587 -0.000000053 -0.000000183 6 7 0.000000250 -0.000000344 -0.000000940 7 7 0.000000342 0.000000009 -0.000000551 8 7 0.000000401 0.000000079 0.000000397 9 7 0.000003036 -0.000001269 -0.000002379 10 6 0.000000077 -0.000000554 -0.000001447 11 6 -0.000000080 -0.000000429 -0.000000454 12 6 0.000000197 -0.000000173 0.000000294 13 6 -0.000000509 0.000000406 0.000000342 14 6 -0.000000865 0.000000071 0.000000933 15 6 -0.000001431 0.000000651 0.000000866 16 6 0.000000048 0.000000248 0.000000932 17 6 0.000001303 0.000000113 0.000001440 18 6 0.000001033 0.000000159 0.000000648 19 6 0.000002719 -0.000000737 -0.000001655 20 6 0.000001530 -0.000000199 -0.000000002 21 6 0.000002261 -0.000000230 0.000000174 22 6 0.000002744 -0.000000583 -0.000000346 23 6 0.000002259 -0.000000780 -0.000001258 24 6 0.000001651 -0.000000730 -0.000001401 25 6 0.000001163 -0.000000405 -0.000000832 26 6 -0.000001392 0.000000207 0.000000460 27 6 -0.000001791 0.000000205 -0.000000464 28 6 -0.000002901 0.000000346 -0.000000369 29 6 -0.000002650 0.000000381 0.000000086 30 6 -0.000002199 0.000000572 0.000000815 31 6 -0.000001580 0.000000478 0.000000761 32 1 0.000000290 -0.000000685 -0.000001855 33 1 -0.000000200 0.000000327 0.000000591 34 1 -0.000000457 -0.000000009 -0.000000491 35 1 -0.000000595 0.000000464 0.000001550 36 1 0.000001850 0.000000277 0.000001675 37 1 0.000002616 -0.000000152 0.000000738 38 1 0.000003275 -0.000000550 -0.000000314 39 1 0.000001248 -0.000000820 -0.000001993 40 1 0.000000584 -0.000000412 -0.000000915 41 1 -0.000001796 -0.000000128 -0.000000993 42 1 -0.000003320 0.000000483 0.000000107 43 1 -0.000002271 0.000000726 0.000001289 44 1 0.000000388 0.000000266 0.000000891 45 1 0.000000689 0.000000005 0.000000204 46 1 -0.000001431 0.000000258 0.000000277 47 1 -0.000001457 0.000000636 0.000001305 48 1 -0.000002034 0.000000514 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003320 RMS 0.000001180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000495 RMS 0.000000094 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 83 DE= -2.32D-11 DEPred=-1.50D-11 R= 1.54D+00 Trust test= 1.54D+00 RLast= 9.65D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 ITU= -1 1 0 Eigenvalues --- 0.00180 0.00252 0.00309 0.00369 0.00564 Eigenvalues --- 0.00799 0.00847 0.00962 0.01251 0.01615 Eigenvalues --- 0.01696 0.01826 0.01930 0.02021 0.02045 Eigenvalues --- 0.02092 0.02119 0.02126 0.02128 0.02153 Eigenvalues --- 0.02174 0.02186 0.02207 0.02216 0.02226 Eigenvalues --- 0.02236 0.02244 0.02262 0.02285 0.02399 Eigenvalues --- 0.02436 0.02523 0.03674 0.04467 0.04593 Eigenvalues --- 0.04963 0.05105 0.05386 0.05493 0.05587 Eigenvalues --- 0.05640 0.05900 0.06425 0.06984 0.07145 Eigenvalues --- 0.08314 0.08371 0.08800 0.09576 0.12452 Eigenvalues --- 0.14732 0.15349 0.15690 0.15778 0.15924 Eigenvalues --- 0.15993 0.15997 0.16001 0.16010 0.16034 Eigenvalues --- 0.16048 0.16083 0.16128 0.16625 0.18355 Eigenvalues --- 0.18440 0.19348 0.20269 0.22035 0.22278 Eigenvalues --- 0.22870 0.22932 0.23530 0.23763 0.23814 Eigenvalues --- 0.24298 0.24534 0.24962 0.24973 0.25217 Eigenvalues --- 0.25321 0.25426 0.25723 0.26296 0.26869 Eigenvalues --- 0.29229 0.29756 0.30252 0.31050 0.32792 Eigenvalues --- 0.33475 0.33676 0.34453 0.34515 0.34544 Eigenvalues --- 0.34649 0.34867 0.35088 0.35272 0.35394 Eigenvalues --- 0.35433 0.35463 0.35490 0.35520 0.35635 Eigenvalues --- 0.35805 0.35957 0.36365 0.36803 0.37692 Eigenvalues --- 0.38937 0.41206 0.41520 0.41951 0.42324 Eigenvalues --- 0.43151 0.45132 0.45320 0.45850 0.46073 Eigenvalues --- 0.46335 0.46699 0.46914 0.47098 0.47671 Eigenvalues --- 0.48004 0.48747 0.49121 0.50874 0.51563 Eigenvalues --- 0.52466 0.53313 0.54452 0.55470 0.58390 Eigenvalues --- 0.62715 0.67354 1.23244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-9.89153194D-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= 1.80204927D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55992 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90181 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A83 2.15134 -0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14176 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00001 -0.00001 3.13705 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95884 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 0.00000 0.00000 0.00000 0.00000 3.04151 D10 -0.01254 -0.00000 0.00000 -0.00000 -0.00000 -0.01255 D11 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D12 -3.03452 -0.00000 0.00000 -0.00001 -0.00001 -3.03453 D13 0.12497 0.00000 0.00000 -0.00000 -0.00000 0.12497 D14 -1.34260 -0.00000 0.00000 -0.00002 -0.00002 -1.34262 D15 2.80390 -0.00000 0.00000 -0.00002 -0.00002 2.80388 D16 0.76580 -0.00000 0.00000 -0.00002 -0.00002 0.76578 D17 1.66667 -0.00000 0.00000 -0.00001 -0.00001 1.66665 D18 -0.47002 -0.00000 0.00000 -0.00001 -0.00001 -0.47003 D19 -2.50812 -0.00000 0.00000 -0.00001 -0.00001 -2.50814 D20 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D24 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D25 3.13130 -0.00000 0.00000 -0.00000 -0.00000 3.13129 D26 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D27 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D28 0.00890 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.427877D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120041 6.735565 2 9 0 -1.792287 10.948075 2.995954 3 9 0 2.395532 9.331942 -0.055781 4 8 0 1.184357 8.321255 4.471351 5 7 0 1.088262 11.290213 4.951493 6 7 0 2.380363 11.058403 5.302342 7 7 0 2.202681 12.983962 4.100522 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545371 3.962401 12.095254 10 6 0 2.996091 12.105573 4.768829 11 6 0 1.008426 12.429723 4.233435 12 6 0 0.044445 10.326072 5.219836 13 6 0 0.057021 9.133085 4.227817 14 6 0 -1.258198 8.307036 4.409634 15 6 0 -1.273059 7.083618 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157947 7.390886 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793426 4.484337 11.367638 20 6 0 0.071502 6.373065 8.738635 21 6 0 -0.238782 6.213854 10.098963 22 6 0 0.646695 5.595308 10.963372 23 6 0 1.877534 5.119699 10.482014 24 6 0 2.200570 5.275804 9.125390 25 6 0 1.305194 5.895254 8.269619 26 6 0 0.174637 9.632801 2.797731 27 6 0 1.247079 9.243676 1.993658 28 6 0 1.349120 9.725638 0.697482 29 6 0 0.418740 10.595250 0.149050 30 6 0 -0.651658 10.995791 0.941800 31 6 0 -0.751200 10.512508 2.236059 32 1 0 4.063585 12.240951 4.877315 33 1 0 0.069807 12.810139 3.853160 34 1 0 1.018965 7.872687 5.320252 35 1 0 -2.098633 8.958668 4.150992 36 1 0 -2.715101 7.262417 9.017290 37 1 0 -1.179714 6.586932 10.490853 38 1 0 0.397439 5.479945 12.012697 39 1 0 3.150577 4.908582 8.751949 40 1 0 1.553081 6.010488 7.220108 41 1 0 1.996145 8.568482 2.387280 42 1 0 0.533564 10.950597 -0.868307 43 1 0 -1.405624 11.680483 0.570736 44 1 0 -0.909610 10.855334 5.177136 45 1 0 0.183257 9.948508 6.235614 46 1 0 -0.412629 6.443315 3.702534 47 1 0 -2.183890 6.499852 3.644639 48 1 0 -1.230631 7.386448 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815546 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794097 0.000000 5 N 5.391369 3.498393 5.533225 3.009067 0.000000 6 N 6.202791 4.768921 5.629421 3.100477 1.358807 7 N 7.519710 4.617865 5.536181 4.786997 2.198833 8 N 2.566753 5.244443 7.459634 2.825757 4.557569 9 N 9.350839 12.652568 13.334232 9.093837 10.524615 10 C 7.376280 5.235594 5.597371 4.206179 2.082784 11 C 6.327636 3.401563 5.469706 4.119110 1.349246 12 C 3.972458 2.950614 5.860720 2.424649 1.446074 13 C 4.000683 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042832 5.860044 2.443376 3.833905 15 C 3.767952 3.930900 5.578226 2.919806 5.039314 16 C 1.742348 4.197275 7.167935 2.969642 4.318147 17 C 1.712320 6.232490 9.540816 5.020704 5.971517 18 C 2.547344 6.287463 8.829343 4.133204 5.499620 19 C 8.184518 11.527955 12.415800 8.054179 9.507599 20 C 3.979975 7.575144 9.565449 4.821161 6.289243 21 C 4.688270 8.676344 10.944446 6.175473 7.350300 22 C 6.063283 9.903559 11.766163 7.061600 8.292744 23 C 6.765808 10.172445 11.360301 6.845328 8.323752 24 C 6.302722 9.256757 10.039132 5.653984 7.404847 25 C 4.991037 7.933280 9.072593 4.508538 6.337397 26 C 5.214659 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644572 3.600323 28 C 7.550788 4.079922 1.348103 4.030078 4.540105 29 C 7.775780 3.621877 2.354912 4.943634 4.898438 30 C 6.844851 2.350077 3.612330 4.793937 4.380828 31 C 5.527014 1.360522 4.067947 3.680286 3.370761 32 H 8.294592 6.285084 5.964911 4.880448 3.124412 33 H 6.250699 2.769383 5.725965 4.666312 2.133955 34 H 4.165521 4.771112 5.738126 0.974269 3.438061 35 H 2.830379 2.320711 6.167155 3.359606 4.029046 36 H 2.443911 7.119841 10.617067 6.082143 6.871637 37 H 4.402370 8.693004 11.469479 6.695603 7.612428 38 H 6.755116 10.770190 12.824914 8.097171 9.170444 39 H 7.132956 9.697364 9.884954 5.816861 7.708555 40 H 4.943098 7.308538 8.042409 3.609884 5.765255 41 H 6.556842 4.514993 2.590546 2.250217 3.848020 42 H 8.806706 4.510222 2.597531 5.987397 5.856032 43 H 7.272413 2.562735 4.511868 5.762570 5.055968 44 H 3.719698 2.354840 6.374018 3.362200 2.057067 45 H 3.611628 3.923940 6.697460 2.600535 2.065955 46 H 4.260594 4.763987 5.509525 2.582267 5.225418 47 H 3.560722 4.512298 6.533372 3.917404 5.946630 48 H 4.658807 3.647505 4.815335 3.288237 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866062 6.726686 0.000000 9 N 9.892125 12.128772 7.632263 0.000000 10 C 1.326771 1.359301 6.173302 10.967655 0.000000 11 C 2.214789 1.323288 5.804151 11.829616 2.083874 12 C 2.449414 3.602114 3.330339 10.001208 3.475952 13 C 3.203026 4.410138 2.984047 10.039976 4.215034 14 C 4.648233 5.826394 2.474176 10.050815 5.714619 15 C 5.693454 6.874760 3.148317 10.340970 6.713427 16 C 4.975648 6.488959 1.307299 8.894013 6.197610 17 C 6.471226 8.142333 2.311242 7.761457 7.739029 18 C 5.757188 7.666068 1.378989 6.862262 7.073786 19 C 8.954149 11.198374 6.480441 1.169301 10.083084 20 C 6.252307 8.352123 2.458021 5.398700 7.561364 21 C 7.303229 9.368905 3.740278 4.834670 8.578291 22 C 8.055946 10.203529 4.881412 3.514238 9.288464 23 C 7.896204 10.132906 5.088923 2.592984 9.093629 24 C 6.934441 9.201358 4.239309 3.514770 8.139915 25 C 6.051349 8.272643 2.855866 4.836300 7.326850 26 C 3.629138 4.128015 4.443361 11.399965 4.237975 27 C 3.940172 4.397930 5.220552 11.628252 4.353282 28 C 4.903515 4.788102 6.568936 12.959461 4.995245 29 C 5.533434 4.950002 7.231951 14.017214 5.501470 30 C 5.311441 4.698681 6.697932 13.837744 5.402207 31 C 4.416648 4.278986 5.365579 12.592384 4.795307 32 H 2.100548 2.149055 6.898310 10.995525 1.081499 33 H 3.241508 2.154194 6.142948 12.581499 3.146108 34 H 3.464464 5.386469 1.996142 8.220323 4.704298 35 H 5.078967 5.891251 3.324517 10.951200 6.020046 36 H 7.360305 9.005290 3.354861 7.717349 8.609488 37 H 7.719381 9.653958 4.089533 5.638147 8.979660 38 H 8.948746 11.053130 5.843913 3.495602 10.155076 39 H 7.093188 9.367286 4.875040 3.496971 8.227138 40 H 5.462936 7.667016 2.496225 5.650745 6.726151 41 H 3.852910 4.740708 4.980474 10.856373 4.379804 42 H 6.441987 5.622258 8.306461 15.031958 6.259019 43 H 6.091697 5.213282 7.450954 14.727377 6.097522 44 H 3.298611 3.921289 3.823447 10.734045 4.121202 45 H 2.632516 4.225005 2.736140 9.026221 3.836199 46 H 5.626654 7.055374 2.955866 9.605126 6.694589 47 H 6.660389 7.841780 3.453154 10.520265 7.714928 48 H 5.889606 6.772064 4.155998 11.298826 6.748031 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431184 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394841 2.910396 2.514707 1.500333 2.483947 17 C 7.097194 4.665212 4.789488 3.907882 4.700502 18 C 6.752720 4.300408 4.265616 3.664161 4.343744 19 C 10.826460 8.915057 8.948509 8.913052 9.234825 20 C 7.606428 5.292347 5.288231 4.924285 5.460381 21 C 8.636954 6.387208 6.563517 6.147282 6.741496 22 C 9.598548 7.465322 7.630942 7.343947 7.854141 23 C 9.655907 7.626077 7.650915 7.540936 7.912733 24 C 8.748199 6.738504 6.592392 6.587093 6.858823 25 C 7.686230 5.524746 5.327067 5.223711 5.555471 26 C 3.252571 2.522730 1.519439 2.531581 3.013199 27 C 3.901852 3.609173 2.533759 3.604254 3.642647 28 C 4.464427 4.744932 3.805773 4.752958 4.655995 29 C 4.516107 5.091701 4.348001 5.118655 5.136580 30 C 3.955617 4.385736 3.843151 4.429805 4.712377 31 C 3.280474 3.093660 2.554042 3.137767 3.689552 32 H 3.127972 4.465150 5.112068 6.634439 7.549210 33 H 1.081818 2.835320 3.696115 4.727705 5.892802 34 H 4.684854 2.641755 1.925449 2.490654 3.034815 35 H 4.659274 2.757718 2.164063 1.094464 2.151424 36 H 7.965611 5.605508 5.841498 4.944116 5.710941 37 H 8.836370 6.577488 6.872992 6.320295 7.014780 38 H 10.449385 8.351797 8.606141 8.278897 8.827536 39 H 9.031796 7.174474 6.919847 7.059921 7.207094 40 H 7.100947 4.990124 4.576310 4.590881 4.797949 41 H 4.392386 3.862852 2.732500 3.840445 3.757395 42 H 5.333018 6.139606 5.431476 6.168913 6.103259 43 H 4.450209 5.054825 4.690715 5.112633 5.449401 44 H 2.654832 1.091861 2.191283 2.684100 4.146066 45 H 3.293334 1.092533 2.170737 2.847178 4.224127 46 H 6.175624 4.193677 2.780532 2.165280 1.092561 47 H 6.760247 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211822 5.753254 10.334797 6.777230 27 C 4.871327 7.233314 6.581510 10.626100 7.424089 28 C 6.121986 8.517958 7.931631 11.975370 8.805236 29 C 6.565183 8.951715 8.557413 12.993810 9.577494 30 C 5.853062 8.155463 7.944947 12.765803 9.093030 31 C 4.509653 6.790832 6.584661 11.501693 7.752117 32 H 7.064421 8.521717 7.756473 10.193265 8.079517 33 H 5.514235 7.236801 7.077892 11.541424 8.081076 34 H 2.488366 4.249095 3.241473 7.155453 3.851220 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833422 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771260 4.056150 2.687030 4.590163 2.152315 41 H 4.901614 7.161310 6.329641 9.897612 6.990266 42 H 7.629184 10.017769 9.635477 14.022762 10.651790 43 H 6.494494 8.698524 8.632660 13.637801 9.852164 44 H 3.084756 4.701802 4.655410 9.624157 5.808406 45 H 2.638943 3.937074 3.487878 7.937747 4.365936 46 H 2.766976 4.825592 4.180555 8.536404 5.059805 47 H 2.708563 4.544175 4.408536 9.406417 5.572402 48 H 3.437493 5.731136 5.398194 10.209329 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072676 9.121506 9.072825 7.945256 6.722274 27 C 8.779725 9.701897 9.458163 8.216736 7.113578 28 C 10.160802 11.087900 10.827325 9.568470 8.485931 29 C 10.891728 11.916415 11.784731 10.585183 9.424405 30 C 10.338811 11.457872 11.486555 10.383863 9.140114 31 C 8.975870 10.114294 10.197470 9.143243 7.870936 32 H 9.061008 9.637416 9.322215 8.368407 7.706122 33 H 9.089349 10.146019 10.312732 9.439426 8.297405 34 H 5.212459 6.096707 5.912687 4.755951 3.562434 35 H 6.809656 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227074 5.275315 5.303031 4.311719 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367152 9.176608 8.799596 7.502376 6.498113 42 H 11.971394 12.987707 12.831033 11.612759 10.471562 43 H 11.046839 12.216719 12.331116 11.278592 10.004509 44 H 6.798362 7.973110 8.295023 7.509533 6.250696 45 H 5.389918 6.443355 6.649803 5.852737 4.671701 46 H 6.402904 7.386545 7.277235 6.131823 4.910148 47 H 6.747113 7.899004 8.071535 7.124634 5.824920 48 H 7.806619 8.904873 8.910326 7.801077 6.525437 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395183 2.379457 2.719877 2.393996 1.385128 32 H 5.123576 5.023130 5.582663 6.192714 6.266755 33 H 3.349686 4.190868 4.594463 4.329887 3.505480 34 H 3.189671 3.605256 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003110 4.067250 36 H 7.256184 8.303954 9.581469 9.978698 9.132875 37 H 8.384253 9.227672 10.590401 11.206005 10.530968 38 H 10.109968 10.736326 12.122941 12.919478 12.413296 39 H 8.162547 8.251718 9.556345 10.668224 10.607052 40 H 5.880364 6.153286 7.509234 8.503331 8.314522 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886476 4.169326 5.142506 5.207092 4.245508 45 H 3.452359 4.429751 5.663905 6.125356 5.460619 46 H 3.366953 3.676535 4.786203 5.527838 5.329524 47 H 4.011891 4.693172 5.619038 5.980394 5.465029 48 H 2.673081 3.129213 3.896206 4.276424 3.952455 31 32 33 34 35 31 C 0.000000 32 H 5.757248 0.000000 33 H 2.927145 4.162106 0.000000 34 H 4.428813 5.342998 5.237527 0.000000 35 H 2.810153 7.019534 4.429974 3.502277 0.000000 36 H 7.772070 9.374207 8.074724 5.289968 5.190198 37 H 9.150704 9.537920 9.184148 5.763893 6.831060 38 H 11.055709 10.491211 10.973474 7.134447 8.952000 39 H 9.438468 8.343261 9.794074 5.010612 8.070082 40 H 7.100608 7.114069 7.731216 2.713396 5.607696 41 H 3.368978 4.895060 4.883773 3.168807 4.475504 42 H 3.388161 6.865729 5.095608 6.928738 6.007463 43 H 2.136758 6.983766 3.771913 6.552544 4.550469 44 H 2.965224 5.171314 2.556058 3.554724 2.462538 45 H 4.145811 4.707145 3.725304 2.417712 3.245375 46 H 4.338607 7.418166 6.386853 2.590286 3.061165 47 H 4.487550 8.573835 6.703907 3.866606 2.511860 48 H 3.169498 7.583635 5.752455 3.683031 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232729 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325909 4.959039 4.305659 0.000000 40 H 4.797349 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926394 10.234431 7.432133 5.485970 42 H 11.039996 12.288507 13.995243 11.657789 9.532395 43 H 9.621761 11.153654 13.138347 11.556377 9.225883 44 H 5.560182 6.821129 8.793639 8.039171 5.806127 45 H 4.832523 5.591506 7.306752 6.366930 4.284116 46 H 5.849695 6.833031 8.404945 6.367765 4.052738 47 H 5.452437 6.920014 8.816341 7.554687 5.195037 48 H 6.739083 8.085731 9.890802 8.069298 5.696039 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216044 4.705934 0.000000 45 H 4.472216 7.182799 6.133116 1.771176 0.000000 46 H 3.471083 6.488718 6.182404 4.678392 4.365542 47 H 4.830411 6.896403 6.074003 4.789840 4.920342 48 H 3.436948 5.176189 4.688483 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8166075951 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000003 -0.000005 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 372. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3123 1565. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3354. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3117 1592. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000620 0.000000511 0.000001765 2 9 -0.000000996 0.000000553 0.000001469 3 9 -0.000003115 0.000000053 -0.000001144 4 8 -0.000000615 -0.000000129 -0.000000415 5 7 0.000000182 0.000000043 -0.000000169 6 7 0.000000432 -0.000000424 -0.000001038 7 7 -0.000000167 -0.000000318 -0.000000867 8 7 0.000000518 0.000000021 0.000000457 9 7 0.000003115 -0.000001167 -0.000002206 10 6 0.000000403 -0.000000439 -0.000001165 11 6 0.000000063 0.000000103 -0.000000018 12 6 0.000000058 -0.000000045 0.000000284 13 6 -0.000000502 0.000000243 0.000000153 14 6 -0.000000792 0.000000406 0.000000902 15 6 -0.000001393 0.000000489 0.000000828 16 6 -0.000000064 0.000000446 0.000001021 17 6 0.000001381 0.000000319 0.000001366 18 6 0.000001167 -0.000000039 0.000000501 19 6 0.000002672 -0.000001020 -0.000001897 20 6 0.000001537 -0.000000253 -0.000000015 21 6 0.000002297 -0.000000256 0.000000118 22 6 0.000002694 -0.000000514 -0.000000415 23 6 0.000002338 -0.000000688 -0.000001181 24 6 0.000001548 -0.000000652 -0.000001385 25 6 0.000001153 -0.000000452 -0.000000783 26 6 -0.000001351 0.000000244 0.000000097 27 6 -0.000001971 0.000000096 -0.000000456 28 6 -0.000002547 0.000000148 -0.000000452 29 6 -0.000002780 0.000000457 0.000000123 30 6 -0.000002237 0.000000561 0.000000787 31 6 -0.000001557 0.000000446 0.000000811 32 1 0.000000428 -0.000000664 -0.000001925 33 1 -0.000000019 0.000000141 0.000000552 34 1 -0.000000035 -0.000000244 -0.000000401 35 1 -0.000000733 0.000000628 0.000001453 36 1 0.000001876 0.000000294 0.000001713 37 1 0.000002614 -0.000000101 0.000000722 38 1 0.000003304 -0.000000557 -0.000000288 39 1 0.000001247 -0.000000813 -0.000001957 40 1 0.000000541 -0.000000359 -0.000000941 41 1 -0.000001822 -0.000000051 -0.000000992 42 1 -0.000003275 0.000000502 0.000000070 43 1 -0.000002299 0.000000757 0.000001301 44 1 0.000000233 0.000000287 0.000000982 45 1 0.000000769 -0.000000035 0.000000196 46 1 -0.000001447 0.000000276 0.000000254 47 1 -0.000001466 0.000000635 0.000001333 48 1 -0.000002007 0.000000566 0.000000848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003304 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000380 RMS 0.000000053 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 84 DE= -8.19D-12 DEPred=-1.43D-11 R= 5.73D-01 Trust test= 5.73D-01 RLast= 7.44D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 ITU= 1 -1 1 0 Eigenvalues --- 0.00172 0.00264 0.00334 0.00365 0.00572 Eigenvalues --- 0.00801 0.00841 0.00962 0.01252 0.01611 Eigenvalues --- 0.01696 0.01826 0.01931 0.01969 0.02045 Eigenvalues --- 0.02058 0.02113 0.02122 0.02128 0.02144 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02226 Eigenvalues --- 0.02235 0.02244 0.02262 0.02286 0.02355 Eigenvalues --- 0.02437 0.02512 0.03637 0.04456 0.04591 Eigenvalues --- 0.04982 0.05102 0.05380 0.05449 0.05580 Eigenvalues --- 0.05623 0.05891 0.06475 0.06990 0.07169 Eigenvalues --- 0.08206 0.08375 0.08721 0.09546 0.12418 Eigenvalues --- 0.14751 0.15184 0.15653 0.15735 0.15930 Eigenvalues --- 0.15988 0.15997 0.16001 0.16010 0.16033 Eigenvalues --- 0.16051 0.16069 0.16128 0.16514 0.18148 Eigenvalues --- 0.18544 0.19391 0.20295 0.22037 0.22242 Eigenvalues --- 0.22857 0.22923 0.23493 0.23765 0.23808 Eigenvalues --- 0.24240 0.24520 0.24888 0.24971 0.25140 Eigenvalues --- 0.25223 0.25440 0.25716 0.26303 0.26620 Eigenvalues --- 0.28952 0.29773 0.29921 0.30916 0.32763 Eigenvalues --- 0.33473 0.33681 0.34451 0.34516 0.34542 Eigenvalues --- 0.34647 0.34842 0.35068 0.35270 0.35394 Eigenvalues --- 0.35429 0.35462 0.35489 0.35520 0.35626 Eigenvalues --- 0.35811 0.35956 0.36375 0.36826 0.37537 Eigenvalues --- 0.39008 0.41266 0.41522 0.41932 0.42322 Eigenvalues --- 0.43108 0.45063 0.45241 0.45836 0.45983 Eigenvalues --- 0.46364 0.46699 0.46916 0.47098 0.47664 Eigenvalues --- 0.48005 0.48713 0.48939 0.50797 0.51775 Eigenvalues --- 0.52156 0.53329 0.54448 0.55472 0.58401 Eigenvalues --- 0.62721 0.67345 1.23234 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-3.28010657D-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= 1.71774444D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001590 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.861639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890922 8.120054 6.735566 2 9 0 -1.792283 10.948069 2.995957 3 9 0 2.395539 9.331943 -0.055778 4 8 0 1.184364 8.321255 4.471356 5 7 0 1.088254 11.290221 4.951494 6 7 0 2.380361 11.058415 5.302324 7 7 0 2.202653 12.983979 4.100515 8 7 0 -0.465262 7.306575 6.529040 9 7 0 3.545360 3.962383 12.095252 10 6 0 2.996076 12.105591 4.768808 11 6 0 1.008403 12.429734 4.233442 12 6 0 0.044446 10.326071 5.219840 13 6 0 0.057027 9.133084 4.227820 14 6 0 -1.258192 8.307035 4.409634 15 6 0 -1.273049 7.083615 3.494302 16 6 0 -1.414258 7.885438 5.841030 17 6 0 -2.157941 7.390899 8.100526 18 6 0 -0.863406 7.021897 7.818245 19 6 0 2.793417 4.484321 11.367636 20 6 0 0.071501 6.373063 8.738634 21 6 0 -0.238776 6.213869 10.098966 22 6 0 0.646698 5.595319 10.963374 23 6 0 1.877527 5.119688 10.482013 24 6 0 2.200557 5.275776 9.125385 25 6 0 1.305184 5.895231 8.269614 26 6 0 0.174644 9.632800 2.797734 27 6 0 1.247087 9.243677 1.993662 28 6 0 1.349126 9.725638 0.697485 29 6 0 0.418745 10.595249 0.149053 30 6 0 -0.651654 10.995787 0.941802 31 6 0 -0.751196 10.512505 2.236062 32 1 0 4.063571 12.240973 4.877279 33 1 0 0.069778 12.810147 3.853180 34 1 0 1.018972 7.872684 5.320255 35 1 0 -2.098627 8.958665 4.150987 36 1 0 -2.715093 7.262437 9.017294 37 1 0 -1.179699 6.586965 10.490859 38 1 0 0.397449 5.479969 12.012703 39 1 0 3.150556 4.908538 8.751941 40 1 0 1.553064 6.010453 7.220101 41 1 0 1.996153 8.568484 2.387284 42 1 0 0.533569 10.950596 -0.868304 43 1 0 -1.405621 11.680478 0.570739 44 1 0 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6.232478 9.540813 5.020701 5.971507 18 C 2.547344 6.287455 8.829341 4.133202 5.499620 19 C 8.184518 11.527952 12.415801 8.054178 9.507614 20 C 3.979976 7.575137 9.565449 4.821160 6.289249 21 C 4.688270 8.676334 10.944442 6.175467 7.350294 22 C 6.063284 9.903550 11.766160 7.061594 8.292743 23 C 6.765808 10.172441 11.360301 6.845326 8.323765 24 C 6.302722 9.256757 10.039136 5.653987 7.404872 25 C 4.991036 7.933280 9.072597 4.508542 6.337420 26 C 5.214654 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600326 28 C 7.550783 4.079922 1.348103 4.030079 4.540106 29 C 7.775773 3.621877 2.354912 4.943635 4.898435 30 C 6.844842 2.350077 3.612331 4.793938 4.380822 31 C 5.527005 1.360522 4.067947 3.680286 3.370755 32 H 8.294587 6.285062 5.964884 4.880451 3.124413 33 H 6.250669 2.769375 5.725995 4.666326 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438073 35 H 2.830379 2.320704 6.167150 3.359607 4.029041 36 H 2.443911 7.119828 10.617064 6.082139 6.871624 37 H 4.402370 8.692988 11.469471 6.695593 7.612410 38 H 6.755117 10.770178 12.824909 8.097163 9.170437 39 H 7.132956 9.697368 9.884962 5.816868 7.708590 40 H 4.943096 7.308542 8.042417 3.609895 5.765290 41 H 6.556840 4.514992 2.590546 2.250218 3.848026 42 H 8.806699 4.510223 2.597531 5.987398 5.856029 43 H 7.272402 2.562736 4.511869 5.762570 5.055959 44 H 3.719672 2.354845 6.374027 3.362200 2.057067 45 H 3.611622 3.923941 6.697458 2.600530 2.065956 46 H 4.260600 4.763986 5.509525 2.582267 5.225421 47 H 3.560733 4.512295 6.533369 3.917404 5.946629 48 H 4.658813 3.647504 4.815331 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866077 6.726694 0.000000 9 N 9.892157 12.128803 7.632263 0.000000 10 C 1.326771 1.359301 6.173317 10.967695 0.000000 11 C 2.214789 1.323288 5.804155 11.829634 2.083874 12 C 2.449415 3.602114 3.330339 10.001211 3.475953 13 C 3.203021 4.410137 2.984047 10.039976 4.215030 14 C 4.648232 5.826389 2.474175 10.050813 5.714616 15 C 5.693451 6.874758 3.148312 10.340962 6.713422 16 C 4.975653 6.488957 1.307299 8.894013 6.197613 17 C 6.471228 8.142322 2.311242 7.761457 7.739028 18 C 5.757201 7.666071 1.378988 6.862262 7.073798 19 C 8.954180 11.198403 6.480441 1.169301 10.083122 20 C 6.252327 8.352135 2.458021 5.398700 7.561385 21 C 7.303238 9.368904 3.740277 4.834670 8.578301 22 C 8.055961 10.203535 4.881411 3.514238 9.288481 23 C 7.896233 10.132930 5.088922 2.592984 9.093662 24 C 6.934482 9.201397 4.239309 3.514771 8.139962 25 C 6.051388 8.272677 2.855866 4.836300 7.326891 26 C 3.629123 4.128009 4.443360 11.399965 4.237961 27 C 3.940156 4.397932 5.220552 11.628252 4.353270 28 C 4.903496 4.788101 6.568935 12.959462 4.995227 29 C 5.533413 4.949991 7.231949 14.017215 5.501446 30 C 5.311420 4.698664 6.697929 13.837744 5.402182 31 C 4.416631 4.278971 5.365576 12.592383 4.795287 32 H 2.100548 2.149055 6.898328 10.995578 1.081499 33 H 3.241508 2.154194 6.142947 12.581509 3.146108 34 H 3.464475 5.386483 1.996145 8.220321 4.704311 35 H 5.078963 5.891241 3.324518 10.951200 6.020038 36 H 7.360306 9.005275 3.354861 7.717348 8.609485 37 H 7.719378 9.653941 4.089531 5.638147 8.979655 38 H 8.948754 11.053128 5.843913 3.495601 10.155085 39 H 7.093240 9.367338 4.875040 3.496971 8.227198 40 H 5.462986 7.667062 2.496225 5.650747 6.726205 41 H 3.852899 4.740717 4.980475 10.856374 4.379798 42 H 6.441965 5.622247 8.306459 15.031959 6.258993 43 H 6.091676 5.213260 7.450950 14.727376 6.097495 44 H 3.298613 3.921289 3.823439 10.734041 4.121203 45 H 2.632520 4.225006 2.736144 9.026221 3.836202 46 H 5.626653 7.055377 2.955860 9.605116 6.694590 47 H 6.660387 7.841776 3.453148 10.520257 7.714924 48 H 5.889597 6.772058 4.155993 11.298818 6.748022 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097177 4.665200 4.789482 3.907881 4.700506 18 C 6.752716 4.300403 4.265613 3.664159 4.343742 19 C 10.826476 8.915059 8.948508 8.913050 9.234818 20 C 7.606432 5.292345 5.288229 4.924284 5.460377 21 C 8.636944 6.387197 6.563510 6.147280 6.741496 22 C 9.598544 7.465314 7.630936 7.343945 7.854139 23 C 9.655919 7.626078 7.650914 7.540935 7.912726 24 C 8.748225 6.738514 6.592396 6.587092 6.858813 25 C 7.686254 5.524755 5.327071 5.223709 5.555461 26 C 3.252576 2.522731 1.519439 2.531579 3.013198 27 C 3.901865 3.609176 2.533759 3.604253 3.642646 28 C 4.464440 4.744935 3.805773 4.752956 4.655993 29 C 4.516112 5.091703 4.348000 5.118651 5.136577 30 C 3.955615 4.385736 3.843150 4.429801 4.712375 31 C 3.280470 3.093660 2.554041 3.137763 3.689550 32 H 3.127973 4.465151 5.112062 6.634435 7.549204 33 H 1.081818 2.835320 3.696121 4.727702 5.892804 34 H 4.684867 2.641759 1.925451 2.490656 3.034814 35 H 4.659266 2.757718 2.164063 1.094464 2.151424 36 H 7.965590 5.605494 5.841492 4.944115 5.710946 37 H 8.836345 6.577467 6.872981 6.320292 7.014783 38 H 10.449373 8.351784 8.606134 8.278895 8.827536 39 H 9.031835 7.174491 6.919854 7.059920 7.207081 40 H 7.100983 4.990143 4.576319 4.590879 4.797934 41 H 4.392403 3.862855 2.732500 3.840445 3.757394 42 H 5.333023 6.139607 5.431475 6.168910 6.103257 43 H 4.450201 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684095 4.146064 45 H 3.293334 1.092533 2.170737 2.847182 4.224128 46 H 6.175630 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211817 5.753250 10.334797 6.777228 27 C 4.871325 7.233311 6.581508 10.626099 7.424088 28 C 6.121984 8.517954 7.931629 11.975370 8.805235 29 C 6.565180 8.951709 8.557410 12.993810 9.577491 30 C 5.853057 8.155455 7.944942 12.765802 9.093026 31 C 4.509649 6.790824 6.584656 11.501692 7.752113 32 H 7.064426 8.521723 7.756490 10.193315 8.079546 33 H 5.514225 7.236776 7.077882 11.541431 8.081071 34 H 2.488369 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726183 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161308 6.329641 9.897613 6.990266 42 H 7.629180 10.017763 9.635473 14.022762 10.651788 43 H 6.494488 8.698515 8.632654 13.637800 9.852160 44 H 3.084743 4.701778 4.655395 9.624151 5.808395 45 H 2.638945 3.937066 3.487875 7.937747 4.365934 46 H 2.766976 4.825595 4.180552 8.536395 5.059800 47 H 2.708564 4.544182 4.408536 9.406409 5.572398 48 H 3.437493 5.731139 5.398192 10.209321 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121501 9.072823 7.945259 6.722278 27 C 8.779720 9.701893 9.458162 8.216740 7.113582 28 C 10.160797 11.087895 10.827324 9.568474 8.485935 29 C 10.891721 11.916409 11.784730 10.585186 9.424407 30 C 10.338803 11.457866 11.486553 10.383865 9.140116 31 C 8.975862 10.114287 10.197468 9.143245 7.870938 32 H 9.061026 9.637442 9.322259 8.368464 7.706172 33 H 9.089331 10.146007 10.312737 9.439444 8.297420 34 H 5.212454 6.096702 5.912685 4.755952 3.562437 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176604 8.799596 7.502380 6.498118 42 H 11.971387 12.987702 12.831032 11.612762 10.471564 43 H 11.046830 12.216712 12.331114 11.278594 10.004510 44 H 6.798341 7.973093 8.295016 7.509534 6.250697 45 H 5.389907 6.443345 6.649803 5.852745 4.671711 46 H 6.402902 7.386541 7.277226 6.131810 4.910135 47 H 6.747116 7.899004 8.071528 7.124621 5.824906 48 H 7.806617 8.904870 8.910319 7.801066 6.525427 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123557 5.023109 5.582634 6.192680 6.266723 33 H 3.349701 4.190892 4.594490 4.329909 3.505493 34 H 3.189673 3.605257 4.991237 5.874859 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067243 36 H 7.256178 8.303950 9.581464 9.978691 9.132866 37 H 8.384242 9.227663 10.590391 11.205994 10.530955 38 H 10.109960 10.736320 12.122935 12.919471 12.413287 39 H 8.162554 8.251725 9.556352 10.668231 10.607058 40 H 5.880371 6.153294 7.509241 8.503337 8.314528 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886483 4.169333 5.142515 5.207101 4.245516 45 H 3.452359 4.429750 5.663903 6.125356 5.460619 46 H 3.366953 3.676536 4.786203 5.527838 5.329524 47 H 4.011890 4.693170 5.619035 5.980391 5.465025 48 H 2.673080 3.129210 3.896202 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757223 0.000000 33 H 2.927154 4.162106 0.000000 34 H 4.428814 5.343011 5.237540 0.000000 35 H 2.810148 7.019526 4.429964 3.502281 0.000000 36 H 7.772061 9.374211 8.074693 5.289966 5.190198 37 H 9.150691 9.537923 9.184115 5.763885 6.831058 38 H 11.055700 10.491230 10.973454 7.134440 8.951999 39 H 9.438474 8.343333 9.794104 5.010617 8.070083 40 H 7.100614 7.114130 7.731244 2.713406 5.607697 41 H 3.368978 4.895046 4.883798 3.168807 4.475502 42 H 3.388161 6.865692 5.095630 6.928739 6.007456 43 H 2.136758 6.983732 3.771919 6.552546 4.550462 44 H 2.965232 5.171316 2.556056 3.554725 2.462534 45 H 4.145811 4.707150 3.725302 2.417712 3.245382 46 H 4.338607 7.418164 6.386860 2.590282 3.061165 47 H 4.487547 8.573830 6.703905 3.866605 2.511860 48 H 3.169497 7.583621 5.752461 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926387 10.234426 7.432141 5.485979 42 H 11.039990 12.288496 13.995236 11.657796 9.532401 43 H 9.621751 11.153640 13.138337 11.556383 9.225888 44 H 5.560156 6.821098 8.793617 8.039180 5.806137 45 H 4.832513 5.591486 7.306738 6.366944 4.284135 46 H 5.849700 6.833034 8.404944 6.367749 4.052718 47 H 5.452446 6.920023 8.816344 7.554669 5.195016 48 H 6.739087 8.085732 9.890800 8.069285 5.696025 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632111 6.216053 4.705942 0.000000 45 H 4.472213 7.182798 6.133118 1.771177 0.000000 46 H 3.471084 6.488718 6.182404 4.678389 4.365541 47 H 4.830410 6.896399 6.073999 4.789835 4.920345 48 H 3.436945 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171144349 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000003 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A*A^-1 deviation from orthogonality is 2.76D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1888. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2594 2459. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000777 0.000000526 0.000001947 2 9 -0.000001011 0.000000694 0.000001441 3 9 -0.000003067 0.000000052 -0.000001188 4 8 -0.000000659 -0.000000042 -0.000000629 5 7 0.000000403 -0.000000203 -0.000000165 6 7 0.000000288 -0.000000328 -0.000000987 7 7 0.000000236 -0.000000157 -0.000000623 8 7 0.000000373 0.000000075 0.000000338 9 7 0.000003018 -0.000001179 -0.000002345 10 6 0.000000187 -0.000000462 -0.000001369 11 6 -0.000000003 -0.000000183 -0.000000258 12 6 0.000000228 0.000000032 0.000000308 13 6 -0.000000546 0.000000253 0.000000307 14 6 -0.000000713 0.000000240 0.000000918 15 6 -0.000001462 0.000000547 0.000000854 16 6 0.000000146 0.000000239 0.000000971 17 6 0.000001309 0.000000170 0.000001431 18 6 0.000001051 0.000000143 0.000000606 19 6 0.000002726 -0.000000899 -0.000001745 20 6 0.000001522 -0.000000212 -0.000000016 21 6 0.000002297 -0.000000269 0.000000193 22 6 0.000002725 -0.000000542 -0.000000422 23 6 0.000002303 -0.000000737 -0.000001196 24 6 0.000001575 -0.000000688 -0.000001370 25 6 0.000001176 -0.000000421 -0.000000821 26 6 -0.000001401 0.000000242 0.000000336 27 6 -0.000001866 0.000000130 -0.000000490 28 6 -0.000002683 0.000000262 -0.000000492 29 6 -0.000002717 0.000000419 0.000000113 30 6 -0.000002200 0.000000569 0.000000798 31 6 -0.000001486 0.000000477 0.000000742 32 1 0.000000318 -0.000000683 -0.000001880 33 1 -0.000000208 0.000000259 0.000000549 34 1 -0.000000347 -0.000000017 -0.000000505 35 1 -0.000000634 0.000000534 0.000001510 36 1 0.000001850 0.000000285 0.000001688 37 1 0.000002611 -0.000000144 0.000000743 38 1 0.000003286 -0.000000555 -0.000000300 39 1 0.000001259 -0.000000817 -0.000001988 40 1 0.000000576 -0.000000395 -0.000000928 41 1 -0.000001801 -0.000000088 -0.000000987 42 1 -0.000003302 0.000000477 0.000000096 43 1 -0.000002279 0.000000729 0.000001291 44 1 0.000000354 0.000000246 0.000000911 45 1 0.000000710 -0.000000022 0.000000212 46 1 -0.000001438 0.000000292 0.000000280 47 1 -0.000001460 0.000000628 0.000001309 48 1 -0.000002018 0.000000524 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000308 RMS 0.000000048 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 85 DE= -5.18D-11 DEPred=-5.86D-12 R= 8.84D+00 Trust test= 8.84D+00 RLast= 5.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 ITU= 1 1 -1 1 0 Eigenvalues --- 0.00173 0.00231 0.00322 0.00364 0.00570 Eigenvalues --- 0.00798 0.00838 0.00960 0.01246 0.01607 Eigenvalues --- 0.01696 0.01826 0.01932 0.02009 0.02045 Eigenvalues --- 0.02077 0.02112 0.02122 0.02128 0.02149 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02236 0.02244 0.02262 0.02286 0.02369 Eigenvalues --- 0.02440 0.02518 0.03647 0.04474 0.04594 Eigenvalues --- 0.04979 0.05105 0.05387 0.05504 0.05577 Eigenvalues --- 0.05627 0.05902 0.06463 0.06969 0.07164 Eigenvalues --- 0.08264 0.08359 0.08825 0.09540 0.12410 Eigenvalues --- 0.14743 0.15323 0.15640 0.15714 0.15930 Eigenvalues --- 0.15988 0.15997 0.16001 0.16010 0.16034 Eigenvalues --- 0.16054 0.16066 0.16133 0.16506 0.18241 Eigenvalues --- 0.18411 0.19363 0.20269 0.22037 0.22262 Eigenvalues --- 0.22861 0.22935 0.23541 0.23763 0.23804 Eigenvalues --- 0.24240 0.24527 0.24878 0.24973 0.25144 Eigenvalues --- 0.25221 0.25426 0.25720 0.26310 0.26602 Eigenvalues --- 0.29008 0.29766 0.29906 0.30929 0.32737 Eigenvalues --- 0.33469 0.33646 0.34453 0.34517 0.34543 Eigenvalues --- 0.34649 0.34837 0.35095 0.35274 0.35394 Eigenvalues --- 0.35432 0.35463 0.35491 0.35520 0.35641 Eigenvalues --- 0.35800 0.35956 0.36382 0.36817 0.37553 Eigenvalues --- 0.39032 0.41243 0.41527 0.41935 0.42321 Eigenvalues --- 0.43146 0.45110 0.45293 0.45838 0.46089 Eigenvalues --- 0.46374 0.46699 0.46916 0.47101 0.47665 Eigenvalues --- 0.48004 0.48704 0.49059 0.50786 0.51770 Eigenvalues --- 0.52149 0.53322 0.54436 0.55423 0.58408 Eigenvalues --- 0.62704 0.67390 1.23197 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-2.72390988D-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= 1.73004137D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001530 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11499 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-5.201961D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890930 8.120038 6.735565 2 9 0 -1.792290 10.948073 2.995951 3 9 0 2.395536 9.331946 -0.055777 4 8 0 1.184357 8.321257 4.471353 5 7 0 1.088261 11.290214 4.951495 6 7 0 2.380360 11.058404 5.302348 7 7 0 2.202684 12.983959 4.100520 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545372 3.962401 12.095253 10 6 0 2.996090 12.105572 4.768833 11 6 0 1.008428 12.429721 4.233431 12 6 0 0.044442 10.326074 5.219836 13 6 0 0.057020 9.133086 4.227818 14 6 0 -1.258199 8.307036 4.409635 15 6 0 -1.273059 7.083619 3.494301 16 6 0 -1.414261 7.885436 5.841031 17 6 0 -2.157947 7.390883 8.100523 18 6 0 -0.863408 7.021894 7.818245 19 6 0 2.793426 4.484337 11.367637 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238779 6.213860 10.098964 22 6 0 0.646698 5.595314 10.963372 23 6 0 1.877534 5.119699 10.482013 24 6 0 2.200568 5.275798 9.125388 25 6 0 1.305192 5.895248 8.269617 26 6 0 0.174636 9.632802 2.797732 27 6 0 1.247080 9.243679 1.993660 28 6 0 1.349121 9.725640 0.697484 29 6 0 0.418741 10.595251 0.149050 30 6 0 -0.651659 10.995789 0.941798 31 6 0 -0.751202 10.512507 2.236058 32 1 0 4.063584 12.240948 4.877321 33 1 0 0.069811 12.810138 3.853154 34 1 0 1.018965 7.872689 5.320253 35 1 0 -2.098635 8.958667 4.150992 36 1 0 -2.715101 7.262413 9.017289 37 1 0 -1.179708 6.586943 10.490854 38 1 0 0.397445 5.479955 12.012699 39 1 0 3.150573 4.908571 8.751946 40 1 0 1.553076 6.010477 7.220105 41 1 0 1.996146 8.568486 2.387283 42 1 0 0.533565 10.950597 -0.868307 43 1 0 -1.405625 11.680480 0.570734 44 1 0 -0.909612 10.855336 5.177133 45 1 0 0.183252 9.948511 6.235615 46 1 0 -0.412627 6.443317 3.702532 47 1 0 -2.183888 6.499851 3.644638 48 1 0 -1.230631 7.386450 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815547 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794096 0.000000 5 N 5.391371 3.498397 5.533223 3.009065 0.000000 6 N 6.202790 4.768925 5.629422 3.100475 1.358807 7 N 7.519713 4.617870 5.536172 4.786992 2.198833 8 N 2.566753 5.244445 7.459633 2.825756 4.557568 9 N 9.350839 12.652570 13.334229 9.093837 10.524615 10 C 7.376281 5.235599 5.597368 4.206175 2.082784 11 C 6.327640 3.401567 5.469698 4.119106 1.349246 12 C 3.972459 2.950615 5.860719 2.424649 1.446074 13 C 4.000683 2.869080 4.884403 1.410413 2.498073 14 C 2.847934 3.042832 5.860044 2.443376 3.833906 15 C 3.767952 3.930898 5.578227 2.919807 5.039314 16 C 1.742348 4.197276 7.167935 2.969642 4.318148 17 C 1.712320 6.232492 9.540816 5.020704 5.971518 18 C 2.547344 6.287465 8.829342 4.133203 5.499620 19 C 8.184517 11.527957 12.415797 8.054179 9.507599 20 C 3.979975 7.575145 9.565447 4.821161 6.289243 21 C 4.688270 8.676344 10.944443 6.175471 7.350295 22 C 6.063283 9.903560 11.766160 7.061598 8.292740 23 C 6.765808 10.172447 11.360298 6.845328 8.323752 24 C 6.302722 9.256760 10.039131 5.653985 7.404851 25 C 4.991036 7.933283 9.072592 4.508540 6.337401 26 C 5.214660 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644571 3.600321 28 C 7.550788 4.079922 1.348103 4.030078 4.540104 29 C 7.775781 3.621876 2.354912 4.943633 4.898439 30 C 6.844852 2.350077 3.612330 4.793937 4.380830 31 C 5.527015 1.360522 4.067947 3.680286 3.370764 32 H 8.294591 6.285089 5.964910 4.880445 3.124412 33 H 6.250706 2.769387 5.725955 4.666309 2.133955 34 H 4.165521 4.771113 5.738125 0.974269 3.438060 35 H 2.830379 2.320711 6.167156 3.359607 4.029047 36 H 2.443911 7.119844 10.617067 6.082142 6.871639 37 H 4.402370 8.693002 11.469475 6.695599 7.612421 38 H 6.755116 10.770190 12.824910 8.097168 9.170438 39 H 7.132956 9.697368 9.884954 5.816864 7.708562 40 H 4.943097 7.308543 8.042410 3.609889 5.765264 41 H 6.556842 4.514993 2.590545 2.250216 3.848018 42 H 8.806707 4.510222 2.597532 5.987397 5.856033 43 H 7.272414 2.562735 4.511868 5.762570 5.055971 44 H 3.719702 2.354841 6.374016 3.362200 2.057067 45 H 3.611628 3.923940 6.697460 2.600536 2.065955 46 H 4.260594 4.763986 5.509523 2.582267 5.225417 47 H 3.560722 4.512297 6.533373 3.917404 5.946630 48 H 4.658806 3.647502 4.815337 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866059 6.726685 0.000000 9 N 9.892122 12.128770 7.632263 0.000000 10 C 1.326771 1.359301 6.173299 10.967651 0.000000 11 C 2.214789 1.323288 5.804151 11.829617 2.083874 12 C 2.449414 3.602114 3.330340 10.001210 3.475952 13 C 3.203026 4.410136 2.984047 10.039976 4.215033 14 C 4.648233 5.826393 2.474176 10.050815 5.714619 15 C 5.693454 6.874758 3.148317 10.340970 6.713425 16 C 4.975646 6.488960 1.307299 8.894013 6.197609 17 C 6.471223 8.142335 2.311242 7.761457 7.739028 18 C 5.757185 7.666068 1.378989 6.862262 7.073784 19 C 8.954145 11.198372 6.480441 1.169301 10.083080 20 C 6.252303 8.352123 2.458021 5.398700 7.561360 21 C 7.303220 9.368901 3.740277 4.834670 8.578283 22 C 8.055938 10.203524 4.881412 3.514238 9.288456 23 C 7.896201 10.132905 5.088922 2.592984 9.093625 24 C 6.934443 9.201361 4.239310 3.514770 8.139916 25 C 6.051352 8.272647 2.855866 4.836300 7.326851 26 C 3.629141 4.128012 4.443361 11.399965 4.237975 27 C 3.940173 4.397923 5.220551 11.628251 4.353280 28 C 4.903517 4.788096 6.568935 12.959459 4.995244 29 C 5.533438 4.949999 7.231950 14.017213 5.501472 30 C 5.311446 4.698682 6.697932 13.837744 5.402211 31 C 4.416653 4.278988 5.365579 12.592385 4.795311 32 H 2.100548 2.149055 6.898306 10.995518 1.081499 33 H 3.241508 2.154194 6.142950 12.581502 3.146108 34 H 3.464462 5.386466 1.996142 8.220323 4.704294 35 H 5.078968 5.891253 3.324517 10.951200 6.020046 36 H 7.360303 9.005293 3.354861 7.717348 8.609487 37 H 7.719369 9.653950 4.089532 5.638147 8.979649 38 H 8.948735 11.053123 5.843913 3.495602 10.155065 39 H 7.093194 9.367291 4.875040 3.496970 8.227142 40 H 5.462944 7.667023 2.496226 5.650745 6.726158 41 H 3.852910 4.740700 4.980473 10.856371 4.379799 42 H 6.441991 5.622256 8.306461 15.031957 6.259021 43 H 6.091702 5.213285 7.450954 14.727378 6.097527 44 H 3.298611 3.921290 3.823451 10.734049 4.121202 45 H 2.632515 4.225006 2.736142 9.026224 3.836199 46 H 5.626652 7.055370 2.955867 9.605126 6.694586 47 H 6.660388 7.841779 3.453153 10.520264 7.714927 48 H 5.889607 6.772061 4.155998 11.298826 6.748031 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431182 1.551605 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394842 2.910397 2.514708 1.500333 2.483947 17 C 7.097198 4.665214 4.789488 3.907882 4.700502 18 C 6.752722 4.300410 4.265616 3.664160 4.343744 19 C 10.826460 8.915059 8.948509 8.913052 9.234825 20 C 7.606429 5.292349 5.288231 4.924285 5.460381 21 C 8.636951 6.387207 6.563515 6.147281 6.741497 22 C 9.598546 7.465321 7.630940 7.343947 7.854142 23 C 9.655907 7.626079 7.650916 7.540936 7.912733 24 C 8.748203 6.738509 6.592395 6.587094 6.858822 25 C 7.686235 5.524751 5.327070 5.223711 5.555470 26 C 3.252568 2.522730 1.519439 2.531581 3.013198 27 C 3.901845 3.609172 2.533759 3.604255 3.642647 28 C 4.464421 4.744931 3.805772 4.752959 4.655995 29 C 4.516103 5.091701 4.348001 5.118655 5.136579 30 C 3.955616 4.385736 3.843151 4.429805 4.712375 31 C 3.280474 3.093661 2.554042 3.137767 3.689550 32 H 3.127972 4.465150 5.112067 6.634438 7.549209 33 H 1.081818 2.835320 3.696113 4.727706 5.892801 34 H 4.684851 2.641756 1.925449 2.490654 3.034816 35 H 4.659276 2.757717 2.164063 1.094464 2.151424 36 H 7.965616 5.605510 5.841498 4.944116 5.710941 37 H 8.836365 6.577483 6.872988 6.320294 7.014782 38 H 10.449380 8.351794 8.606139 8.278897 8.827538 39 H 9.031803 7.174482 6.919851 7.059922 7.207092 40 H 7.100954 4.990133 4.576314 4.590881 4.797946 41 H 4.392379 3.862851 2.732500 3.840446 3.757395 42 H 5.333014 6.139605 5.431476 6.168914 6.103258 43 H 4.450210 5.054825 4.690715 5.112633 5.449399 44 H 2.654833 1.091861 2.191283 2.684101 4.146067 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175621 4.193677 2.780531 2.165280 1.092562 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753253 10.334797 6.777230 27 C 4.871327 7.233314 6.581510 10.626098 7.424088 28 C 6.121986 8.517958 7.931630 11.975368 8.805235 29 C 6.565184 8.951715 8.557413 12.993810 9.577493 30 C 5.853062 8.155464 7.944948 12.765804 9.093030 31 C 4.509654 6.790833 6.584662 11.501694 7.752117 32 H 7.064419 8.521715 7.756469 10.193259 8.079512 33 H 5.514238 7.236807 7.077896 11.541426 8.081079 34 H 2.488365 4.249095 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631412 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897610 6.990264 42 H 7.629185 10.017770 9.635477 14.022761 10.651790 43 H 6.494495 8.698526 8.632661 13.637801 9.852165 44 H 3.084759 4.701807 4.655414 9.624161 5.808410 45 H 2.638943 3.937075 3.487879 7.937750 4.365938 46 H 2.766977 4.825593 4.180555 8.536405 5.059806 47 H 2.708563 4.544174 4.408536 9.406416 5.572401 48 H 3.437494 5.731136 5.398194 10.209329 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072674 9.121504 9.072825 7.945258 6.722276 27 C 8.779722 9.701895 9.458161 8.216736 7.113578 28 C 10.160800 11.087897 10.827323 9.568470 8.485931 29 C 10.891726 11.916413 11.784730 10.585184 9.424406 30 C 10.338810 11.457871 11.486556 10.383864 9.140116 31 C 8.975869 10.114293 10.197471 9.143245 7.870938 32 H 9.060997 9.637406 9.322209 8.368406 7.706122 33 H 9.089349 10.146019 10.312735 9.439432 8.297411 34 H 5.212457 6.096705 5.912687 4.755952 3.562435 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367149 9.176605 8.799594 7.502376 6.498113 42 H 11.971392 12.987706 12.831033 11.612759 10.471562 43 H 11.046838 12.216719 12.331117 11.278594 10.004511 44 H 6.798363 7.973111 8.295027 7.509540 6.250703 45 H 5.389916 6.443354 6.649806 5.852743 4.671708 46 H 6.402906 7.386547 7.277236 6.131822 4.910147 47 H 6.747115 7.899005 8.071534 7.124632 5.824916 48 H 7.806620 8.904874 8.910327 7.801077 6.525436 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393996 1.385128 32 H 5.123577 5.023129 5.582663 6.192718 6.266760 33 H 3.349682 4.190860 4.594455 4.329880 3.505477 34 H 3.189671 3.605256 4.991235 5.874857 5.631661 35 H 2.730116 3.991130 4.939837 5.003111 4.067251 36 H 7.256185 8.303954 9.581469 9.978699 9.132877 37 H 8.384250 9.227668 10.590397 11.206002 10.530965 38 H 10.109965 10.736323 12.122938 12.919476 12.413295 39 H 8.162550 8.251719 9.556346 10.668226 10.607054 40 H 5.880367 6.153288 7.509236 8.503333 8.314525 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886475 4.169324 5.142504 5.207090 4.245507 45 H 3.452359 4.429751 5.663904 6.125356 5.460619 46 H 3.366951 3.676534 4.786201 5.527835 5.329521 47 H 4.011891 4.693172 5.619038 5.980394 5.465028 48 H 2.673081 3.129214 3.896207 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757252 0.000000 33 H 2.927144 4.162106 0.000000 34 H 4.428814 5.342994 5.237526 0.000000 35 H 2.810154 7.019535 4.429977 3.502278 0.000000 36 H 7.772072 9.374205 8.074731 5.289968 5.190198 37 H 9.150701 9.537906 9.184146 5.763890 6.831058 38 H 11.055708 10.491197 10.973473 7.134444 8.951999 39 H 9.438471 8.343265 9.794081 5.010615 8.070083 40 H 7.100612 7.114075 7.731224 2.713401 5.607698 41 H 3.368978 4.895056 4.883765 3.168806 4.475505 42 H 3.388161 6.865733 5.095601 6.928738 6.007464 43 H 2.136758 6.983772 3.771912 6.552545 4.550470 44 H 2.965223 5.171314 2.556060 3.554726 2.462538 45 H 4.145811 4.707145 3.725305 2.417713 3.245373 46 H 4.338605 7.418162 6.386850 2.590286 3.061165 47 H 4.487549 8.573834 6.703907 3.866606 2.511860 48 H 3.169496 7.583635 5.752452 3.683032 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472394 0.000000 41 H 8.237637 8.926390 10.234427 7.432134 5.485972 42 H 11.039997 12.288504 13.995241 11.657790 9.532397 43 H 9.621763 11.153652 13.138346 11.556380 9.225886 44 H 5.560187 6.821127 8.793638 8.039179 5.806137 45 H 4.832523 5.591500 7.306748 6.366939 4.284128 46 H 5.849696 6.833034 8.404948 6.367764 4.052734 47 H 5.452437 6.920017 8.816343 7.554683 5.195031 48 H 6.739082 8.085732 9.890803 8.069298 5.696037 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632104 6.216043 4.705933 0.000000 45 H 4.472216 7.182799 6.133117 1.771176 0.000000 46 H 3.471083 6.488716 6.182401 4.678393 4.365543 47 H 4.830412 6.896403 6.074002 4.789841 4.920342 48 H 3.436950 5.176189 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8166204681 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2261 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 255. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2317 232. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 0.000000511 0.000001817 2 9 -0.000001020 0.000000534 0.000001514 3 9 -0.000003200 0.000000092 -0.000001095 4 8 -0.000000633 -0.000000148 -0.000000379 5 7 0.000000051 -0.000000085 -0.000000225 6 7 0.000000458 -0.000000402 -0.000001057 7 7 -0.000000113 -0.000000386 -0.000000832 8 7 0.000000452 0.000000064 0.000000396 9 7 0.000003100 -0.000001155 -0.000002224 10 6 0.000000443 -0.000000400 -0.000001180 11 6 0.000000040 0.000000161 0.000000097 12 6 0.000000166 0.000000167 0.000000342 13 6 -0.000000636 0.000000071 0.000000149 14 6 -0.000000617 0.000000535 0.000000906 15 6 -0.000001439 0.000000401 0.000000815 16 6 0.000000055 0.000000366 0.000001005 17 6 0.000001384 0.000000339 0.000001359 18 6 0.000001148 -0.000000053 0.000000535 19 6 0.000002689 -0.000001042 -0.000001856 20 6 0.000001531 -0.000000237 -0.000000028 21 6 0.000002319 -0.000000288 0.000000130 22 6 0.000002660 -0.000000487 -0.000000447 23 6 0.000002366 -0.000000695 -0.000001191 24 6 0.000001503 -0.000000629 -0.000001390 25 6 0.000001166 -0.000000441 -0.000000778 26 6 -0.000001356 0.000000281 0.000000038 27 6 -0.000001985 0.000000080 -0.000000485 28 6 -0.000002446 0.000000121 -0.000000552 29 6 -0.000002802 0.000000447 0.000000142 30 6 -0.000002206 0.000000565 0.000000778 31 6 -0.000001496 0.000000445 0.000000833 32 1 0.000000421 -0.000000661 -0.000001921 33 1 -0.000000073 0.000000101 0.000000496 34 1 -0.000000061 -0.000000199 -0.000000428 35 1 -0.000000748 0.000000645 0.000001437 36 1 0.000001877 0.000000294 0.000001717 37 1 0.000002610 -0.000000109 0.000000730 38 1 0.000003310 -0.000000562 -0.000000279 39 1 0.000001258 -0.000000817 -0.000001958 40 1 0.000000543 -0.000000365 -0.000000940 41 1 -0.000001823 -0.000000033 -0.000000977 42 1 -0.000003267 0.000000495 0.000000072 43 1 -0.000002304 0.000000755 0.000001301 44 1 0.000000229 0.000000272 0.000000966 45 1 0.000000761 -0.000000061 0.000000205 46 1 -0.000001445 0.000000299 0.000000263 47 1 -0.000001466 0.000000641 0.000001337 48 1 -0.000001995 0.000000576 0.000000845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000303 RMS 0.000000053 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 86 DE= 6.28D-11 DEPred=-5.20D-12 R=-1.21D+01 Trust test=-1.21D+01 RLast= 5.48D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 ITU= 0 1 1 -1 1 0 Eigenvalues --- 0.00164 0.00245 0.00334 0.00365 0.00574 Eigenvalues --- 0.00798 0.00839 0.00959 0.01247 0.01610 Eigenvalues --- 0.01697 0.01826 0.01931 0.01988 0.02045 Eigenvalues --- 0.02061 0.02112 0.02122 0.02128 0.02146 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02226 Eigenvalues --- 0.02235 0.02244 0.02262 0.02286 0.02360 Eigenvalues --- 0.02437 0.02516 0.03632 0.04464 0.04594 Eigenvalues --- 0.04977 0.05108 0.05386 0.05498 0.05574 Eigenvalues --- 0.05625 0.05906 0.06431 0.06964 0.07170 Eigenvalues --- 0.08258 0.08365 0.08821 0.09531 0.12445 Eigenvalues --- 0.14751 0.15266 0.15625 0.15720 0.15931 Eigenvalues --- 0.15988 0.15996 0.16001 0.16010 0.16034 Eigenvalues --- 0.16051 0.16065 0.16132 0.16496 0.18197 Eigenvalues --- 0.18558 0.19379 0.20288 0.22037 0.22245 Eigenvalues --- 0.22862 0.22922 0.23517 0.23772 0.23810 Eigenvalues --- 0.24198 0.24529 0.24860 0.24972 0.25127 Eigenvalues --- 0.25219 0.25435 0.25725 0.26318 0.26604 Eigenvalues --- 0.28992 0.29764 0.29908 0.30921 0.32741 Eigenvalues --- 0.33471 0.33635 0.34452 0.34517 0.34543 Eigenvalues --- 0.34649 0.34839 0.35080 0.35274 0.35394 Eigenvalues --- 0.35429 0.35464 0.35490 0.35520 0.35640 Eigenvalues --- 0.35805 0.35956 0.36379 0.36818 0.37587 Eigenvalues --- 0.39029 0.41313 0.41537 0.41933 0.42322 Eigenvalues --- 0.43125 0.45099 0.45276 0.45839 0.46060 Eigenvalues --- 0.46373 0.46698 0.46916 0.47102 0.47667 Eigenvalues --- 0.48004 0.48712 0.49024 0.50767 0.51760 Eigenvalues --- 0.52161 0.53329 0.54432 0.55416 0.58408 Eigenvalues --- 0.62701 0.67340 1.23227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-3.53205312D-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= 1.63818941D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001757 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 A51 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 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2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00001 0.00001 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95884 D8 0.01022 -0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01254 D11 -3.13623 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11499 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.342826D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890920 8.120058 6.735566 2 9 0 -1.792281 10.948069 2.995959 3 9 0 2.395538 9.331941 -0.055780 4 8 0 1.184365 8.321253 4.471356 5 7 0 1.088253 11.290221 4.951495 6 7 0 2.380362 11.058416 5.302319 7 7 0 2.202648 12.983983 4.100518 8 7 0 -0.465263 7.306574 6.529039 9 7 0 3.545359 3.962383 12.095253 10 6 0 2.996074 12.105594 4.768805 11 6 0 1.008399 12.429737 4.233448 12 6 0 0.044448 10.326069 5.219841 13 6 0 0.057028 9.133083 4.227820 14 6 0 -1.258191 8.307034 4.409633 15 6 0 -1.273048 7.083614 3.494302 16 6 0 -1.414257 7.885438 5.841030 17 6 0 -2.157940 7.390903 8.100526 18 6 0 -0.863406 7.021898 7.818245 19 6 0 2.793415 4.484320 11.367635 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238777 6.213870 10.098966 22 6 0 0.646698 5.595319 10.963374 23 6 0 1.877526 5.119688 10.482012 24 6 0 2.200556 5.275776 9.125384 25 6 0 1.305183 5.895231 8.269614 26 6 0 0.174645 9.632799 2.797734 27 6 0 1.247087 9.243675 1.993661 28 6 0 1.349126 9.725636 0.697484 29 6 0 0.418745 10.595248 0.149053 30 6 0 -0.651653 10.995788 0.941803 31 6 0 -0.751194 10.512505 2.236063 32 1 0 4.063570 12.240977 4.877273 33 1 0 0.069772 12.810149 3.853189 34 1 0 1.018974 7.872682 5.320255 35 1 0 -2.098626 8.958665 4.150986 36 1 0 -2.715092 7.262443 9.017295 37 1 0 -1.179700 6.586966 10.490858 38 1 0 0.397448 5.479969 12.012702 39 1 0 3.150555 4.908537 8.751941 40 1 0 1.553063 6.010453 7.220101 41 1 0 1.996154 8.568482 2.387282 42 1 0 0.533569 10.950595 -0.868304 43 1 0 -1.405620 11.680479 0.570740 44 1 0 -0.909612 10.855322 5.177149 45 1 0 0.183270 9.948503 6.235617 46 1 0 -0.412617 6.443312 3.702538 47 1 0 -2.183878 6.499847 3.644636 48 1 0 -1.230615 7.386443 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815529 0.000000 3 F 8.691242 5.427965 0.000000 4 O 4.666378 4.235254 4.794099 0.000000 5 N 5.391351 3.498380 5.533231 3.009076 0.000000 6 N 6.202787 4.768902 5.629402 3.100478 1.358807 7 N 7.519686 4.617841 5.536193 4.787011 2.198833 8 N 2.566754 5.244437 7.459634 2.825758 4.557576 9 N 9.350839 12.652563 13.334235 9.093836 10.524631 10 C 7.376270 5.235570 5.597358 4.206186 2.082784 11 C 6.327607 3.401547 5.469731 4.119126 1.349246 12 C 3.972441 2.950611 5.860724 2.424650 1.446074 13 C 4.000676 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042826 5.860041 2.443377 3.833904 15 C 3.767960 3.930898 5.578223 2.919806 5.039315 16 C 1.742348 4.197266 7.167934 2.969643 4.318145 17 C 1.712321 6.232475 9.540813 5.020700 5.971503 18 C 2.547344 6.287453 8.829342 4.133202 5.499619 19 C 8.184518 11.527950 12.415802 8.054177 9.507614 20 C 3.979976 7.575135 9.565449 4.821159 6.289248 21 C 4.688270 8.676331 10.944443 6.175467 7.350293 22 C 6.063284 9.903548 11.766161 7.061594 8.292742 23 C 6.765809 10.172438 11.360302 6.845326 8.323764 24 C 6.302722 9.256755 10.039137 5.653986 7.404871 25 C 4.991036 7.933278 9.072598 4.508542 6.337420 26 C 5.214653 2.374453 3.628418 2.353869 2.867126 27 C 6.393066 3.625923 2.350944 2.644573 3.600328 28 C 7.550782 4.079922 1.348103 4.030080 4.540108 29 C 7.775771 3.621877 2.354912 4.943635 4.898436 30 C 6.844839 2.350077 3.612330 4.793938 4.380821 31 C 5.527003 1.360522 4.067947 3.680286 3.370753 32 H 8.294586 6.285057 5.964883 4.880453 3.124413 33 H 6.250660 2.769373 5.726007 4.666330 2.133955 34 H 4.165522 4.771112 5.738128 0.974269 3.438074 35 H 2.830380 2.320703 6.167148 3.359607 4.029040 36 H 2.443911 7.119824 10.617063 6.082138 6.871620 37 H 4.402371 8.692985 11.469472 6.695593 7.612409 38 H 6.755117 10.770176 12.824910 8.097163 9.170436 39 H 7.132956 9.697366 9.884963 5.816867 7.708590 40 H 4.943096 7.308540 8.042418 3.609894 5.765290 41 H 6.556840 4.514992 2.590546 2.250219 3.848029 42 H 8.806697 4.510223 2.597531 5.987399 5.856029 43 H 7.272399 2.562736 4.511869 5.762570 5.055958 44 H 3.719665 2.354845 6.374029 3.362200 2.057067 45 H 3.611621 3.923942 6.697459 2.600529 2.065956 46 H 4.260601 4.763986 5.509526 2.582266 5.225422 47 H 3.560736 4.512295 6.533367 3.917403 5.946629 48 H 4.658814 3.647506 4.815329 3.288235 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866080 6.726696 0.000000 9 N 9.892161 12.128806 7.632262 0.000000 10 C 1.326771 1.359301 6.173320 10.967700 0.000000 11 C 2.214789 1.323288 5.804155 11.829634 2.083874 12 C 2.449415 3.602114 3.330338 10.001208 3.475953 13 C 3.203020 4.410139 2.984046 10.039974 4.215031 14 C 4.648232 5.826389 2.474174 10.050813 5.714616 15 C 5.693450 6.874759 3.148311 10.340961 6.713423 16 C 4.975654 6.488956 1.307299 8.894012 6.197613 17 C 6.471229 8.142318 2.311242 7.761457 7.739027 18 C 5.757203 7.666070 1.378988 6.862262 7.073800 19 C 8.954184 11.198405 6.480441 1.169301 10.083127 20 C 6.252330 8.352135 2.458020 5.398700 7.561388 21 C 7.303241 9.368904 3.740277 4.834670 8.578304 22 C 8.055965 10.203535 4.881411 3.514238 9.288484 23 C 7.896237 10.132932 5.088922 2.592984 9.093667 24 C 6.934485 9.201399 4.239309 3.514771 8.139966 25 C 6.051391 8.272679 2.855865 4.836300 7.326895 26 C 3.629120 4.128011 4.443360 11.399964 4.237959 27 C 3.940154 4.397937 5.220552 11.628253 4.353271 28 C 4.903494 4.788107 6.568935 12.959462 4.995227 29 C 5.533409 4.949994 7.231948 14.017214 5.501444 30 C 5.311416 4.698664 6.697929 13.837743 5.402178 31 C 4.416626 4.278970 5.365575 12.592382 4.795283 32 H 2.100548 2.149055 6.898332 10.995585 1.081499 33 H 3.241508 2.154194 6.142945 12.581506 3.146108 34 H 3.464477 5.386487 1.996145 8.220320 4.704314 35 H 5.078962 5.891239 3.324518 10.951200 6.020036 36 H 7.360306 9.005269 3.354861 7.717349 8.609483 37 H 7.719381 9.653940 4.089531 5.638146 8.979657 38 H 8.948758 11.053128 5.843913 3.495601 10.155088 39 H 7.093243 9.367342 4.875040 3.496972 8.227203 40 H 5.462988 7.667065 2.496224 5.650747 6.726209 41 H 3.852898 4.740724 4.980475 10.856375 4.379801 42 H 6.441961 5.622250 8.306458 15.031959 6.258990 43 H 6.091671 5.213257 7.450949 14.727375 6.097490 44 H 3.298613 3.921288 3.823436 10.734036 4.121203 45 H 2.632521 4.225006 2.736143 9.026218 3.836203 46 H 5.626652 7.055380 2.955859 9.605115 6.694591 47 H 6.660386 7.841777 3.453148 10.520257 7.714925 48 H 5.889596 6.772060 4.155992 11.298817 6.748021 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431190 1.551606 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859382 3.902152 2.550975 1.528008 0.000000 16 C 5.394834 2.910391 2.514706 1.500332 2.483947 17 C 7.097171 4.665196 4.789481 3.907881 4.700507 18 C 6.752714 4.300400 4.265613 3.664159 4.343742 19 C 10.826475 8.915056 8.948507 8.913050 9.234817 20 C 7.606430 5.292342 5.288228 4.924284 5.460377 21 C 8.636941 6.387194 6.563510 6.147280 6.741495 22 C 9.598542 7.465311 7.630935 7.343945 7.854138 23 C 9.655918 7.626075 7.650913 7.540934 7.912725 24 C 8.748225 6.738511 6.592394 6.587091 6.858812 25 C 7.686253 5.524753 5.327070 5.223709 5.555460 26 C 3.252580 2.522732 1.519439 2.531579 3.013199 27 C 3.901872 3.609177 2.533760 3.604252 3.642645 28 C 4.464447 4.744936 3.805773 4.752955 4.655992 29 C 4.516118 5.091704 4.348000 5.118650 5.136577 30 C 3.955617 4.385737 3.843150 4.429800 4.712375 31 C 3.280471 3.093661 2.554041 3.137762 3.689551 32 H 3.127973 4.465151 5.112061 6.634435 7.549205 33 H 1.081818 2.835319 3.696124 4.727702 5.892806 34 H 4.684870 2.641759 1.925451 2.490657 3.034814 35 H 4.659264 2.757718 2.164063 1.094464 2.151425 36 H 7.965582 5.605489 5.841490 4.944115 5.710948 37 H 8.836342 6.577465 6.872980 6.320293 7.014783 38 H 10.449370 8.351782 8.606133 8.278895 8.827536 39 H 9.031836 7.174488 6.919853 7.059919 7.207080 40 H 7.100983 4.990140 4.576318 4.590878 4.797933 41 H 4.392411 3.862856 2.732501 3.840445 3.757393 42 H 5.333029 6.139608 5.431475 6.168909 6.103256 43 H 4.450202 5.054825 4.690714 5.112628 5.449399 44 H 2.654830 1.091862 2.191284 2.684094 4.146063 45 H 3.293333 1.092533 2.170736 2.847182 4.224128 46 H 6.175632 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800592 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485134 3.715272 1.403666 26 C 3.852211 6.211816 5.753250 10.334796 6.777227 27 C 4.871325 7.233310 6.581508 10.626100 7.424088 28 C 6.121983 8.517953 7.931628 11.975370 8.805235 29 C 6.565178 8.951707 8.557409 12.993810 9.577490 30 C 5.853056 8.155452 7.944941 12.765801 9.093025 31 C 4.509647 6.790822 6.584655 11.501690 7.752111 32 H 7.064428 8.521723 7.756494 10.193323 8.079551 33 H 5.514221 7.236767 7.077877 11.541428 8.081067 34 H 2.488369 4.249094 3.241472 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601949 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896322 4.631411 2.673830 3.409633 40 H 3.771259 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897613 6.990266 42 H 7.629179 10.017761 9.635473 14.022762 10.651787 43 H 6.494487 8.698512 8.632652 13.637798 9.852158 44 H 3.084739 4.701771 4.655390 9.624147 5.808390 45 H 2.638945 3.937063 3.487873 7.937743 4.365931 46 H 2.766976 4.825596 4.180552 8.536393 5.059799 47 H 2.708564 4.544183 4.408536 9.406408 5.572398 48 H 3.437493 5.731140 5.398192 10.209319 6.506414 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121500 9.072823 7.945258 6.722277 27 C 8.779720 9.701893 9.458162 8.216739 7.113582 28 C 10.160797 11.087895 10.827325 9.568474 8.485935 29 C 10.891720 11.916409 11.784729 10.585186 9.424407 30 C 10.338802 11.457865 11.486552 10.383864 9.140115 31 C 8.975861 10.114286 10.197467 9.143244 7.870937 32 H 9.061031 9.637449 9.322266 8.368470 7.706178 33 H 9.089325 10.146002 10.312733 9.439442 8.297418 34 H 5.212454 6.096702 5.912684 4.755951 3.562436 35 H 6.809655 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275315 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799597 7.502380 6.498118 42 H 11.971386 12.987702 12.831032 11.612762 10.471564 43 H 11.046828 12.216710 12.331112 11.278593 10.004509 44 H 6.798336 7.973088 8.295011 7.509530 6.250693 45 H 5.389904 6.443342 6.649799 5.852741 4.671707 46 H 6.402901 7.386540 7.277225 6.131808 4.910133 47 H 6.747116 7.899003 8.071528 7.124620 5.824906 48 H 7.806617 8.904869 8.910318 7.801065 6.525426 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123554 5.023108 5.582632 6.192676 6.266718 33 H 3.349707 4.190901 4.594501 4.329918 3.505500 34 H 3.189673 3.605258 4.991237 5.874859 5.631662 35 H 2.730112 3.991125 4.939829 5.003102 4.067241 36 H 7.256177 8.303949 9.581463 9.978689 9.132864 37 H 8.384242 9.227663 10.590392 11.205994 10.530954 38 H 10.109960 10.736320 12.122935 12.919470 12.413286 39 H 8.162553 8.251725 9.556352 10.668231 10.607057 40 H 5.880370 6.153293 7.509241 8.503337 8.314527 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886484 4.169335 5.142517 5.207103 4.245519 45 H 3.452359 4.429750 5.663904 6.125356 5.460620 46 H 3.366954 3.676536 4.786204 5.527838 5.329525 47 H 4.011891 4.693169 5.619034 5.980390 5.465025 48 H 2.673081 3.129208 3.896201 4.276420 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757218 0.000000 33 H 2.927158 4.162106 0.000000 34 H 4.428814 5.343014 5.237542 0.000000 35 H 2.810146 7.019524 4.429962 3.502281 0.000000 36 H 7.772059 9.374211 8.074682 5.289966 5.190199 37 H 9.150690 9.537928 9.184108 5.763885 6.831059 38 H 11.055699 10.491236 10.973448 7.134439 8.952000 39 H 9.438473 8.343340 9.794104 5.010615 8.070082 40 H 7.100613 7.114135 7.731243 2.713405 5.607696 41 H 3.368977 4.895047 4.883807 3.168808 4.475501 42 H 3.388161 6.865687 5.095640 6.928739 6.007454 43 H 2.136758 6.983725 3.771923 6.552546 4.550460 44 H 2.965233 5.171316 2.556054 3.554724 2.462534 45 H 4.145812 4.707151 3.725301 2.417710 3.245384 46 H 4.338608 7.418165 6.386863 2.590282 3.061165 47 H 4.487547 8.573831 6.703905 3.866605 2.511860 48 H 3.169499 7.583620 5.752465 3.683028 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926388 10.234426 7.432141 5.485980 42 H 11.039987 12.288496 13.995235 11.657796 9.532401 43 H 9.621748 11.153639 13.138336 11.556382 9.225887 44 H 5.560148 6.821093 8.793612 8.039175 5.806133 45 H 4.832509 5.591484 7.306735 6.366940 4.284131 46 H 5.849701 6.833033 8.404943 6.367747 4.052717 47 H 5.452449 6.920023 8.816344 7.554668 5.195015 48 H 6.739088 8.085733 9.890800 8.069284 5.696023 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632113 6.216056 4.705944 0.000000 45 H 4.472213 7.182799 6.133118 1.771176 0.000000 46 H 3.471084 6.488719 6.182405 4.678388 4.365539 47 H 4.830410 6.896398 6.073999 4.789834 4.920345 48 H 3.436943 5.176186 4.688483 4.427336 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8172038828 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000005 0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2608 503. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 3021 2917. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 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 0.000000800 0.000000524 0.000001935 2 9 -0.000000964 0.000000724 0.000001406 3 9 -0.000002987 0.000000018 -0.000001237 4 8 -0.000000602 0.000000004 -0.000000708 5 7 0.000000495 -0.000000094 -0.000000195 6 7 0.000000300 -0.000000357 -0.000000942 7 7 0.000000249 -0.000000078 -0.000000611 8 7 0.000000382 0.000000067 0.000000374 9 7 0.000003027 -0.000001218 -0.000002348 10 6 0.000000117 -0.000000515 -0.000001397 11 6 -0.000000038 -0.000000276 -0.000000335 12 6 0.000000202 -0.000000083 0.000000293 13 6 -0.000000542 0.000000314 0.000000307 14 6 -0.000000786 0.000000179 0.000000931 15 6 -0.000001444 0.000000590 0.000000859 16 6 0.000000095 0.000000259 0.000000958 17 6 0.000001310 0.000000157 0.000001420 18 6 0.000001057 0.000000136 0.000000634 19 6 0.000002738 -0.000000840 -0.000001716 20 6 0.000001527 -0.000000207 -0.000000014 21 6 0.000002276 -0.000000249 0.000000172 22 6 0.000002734 -0.000000561 -0.000000386 23 6 0.000002273 -0.000000750 -0.000001222 24 6 0.000001615 -0.000000709 -0.000001385 25 6 0.000001161 -0.000000409 -0.000000820 26 6 -0.000001387 0.000000221 0.000000384 27 6 -0.000001830 0.000000165 -0.000000473 28 6 -0.000002794 0.000000300 -0.000000415 29 6 -0.000002684 0.000000403 0.000000095 30 6 -0.000002204 0.000000572 0.000000807 31 6 -0.000001555 0.000000490 0.000000762 32 1 0.000000315 -0.000000683 -0.000001871 33 1 -0.000000180 0.000000289 0.000000568 34 1 -0.000000385 -0.000000032 -0.000000488 35 1 -0.000000622 0.000000501 0.000001531 36 1 0.000001852 0.000000283 0.000001684 37 1 0.000002614 -0.000000147 0.000000740 38 1 0.000003282 -0.000000553 -0.000000305 39 1 0.000001251 -0.000000819 -0.000001988 40 1 0.000000579 -0.000000403 -0.000000922 41 1 -0.000001801 -0.000000107 -0.000000990 42 1 -0.000003310 0.000000482 0.000000099 43 1 -0.000002275 0.000000728 0.000001291 44 1 0.000000358 0.000000258 0.000000902 45 1 0.000000704 -0.000000005 0.000000210 46 1 -0.000001435 0.000000273 0.000000277 47 1 -0.000001461 0.000000633 0.000001309 48 1 -0.000002026 0.000000522 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000358 RMS 0.000000065 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 87 DE= -6.46D-11 DEPred=-7.34D-12 R= 8.79D+00 Trust test= 8.79D+00 RLast= 6.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 ITU= 1 0 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00252 0.00307 0.00366 0.00564 Eigenvalues --- 0.00797 0.00848 0.00963 0.01252 0.01614 Eigenvalues --- 0.01696 0.01826 0.01931 0.02019 0.02045 Eigenvalues --- 0.02086 0.02119 0.02125 0.02128 0.02152 Eigenvalues --- 0.02174 0.02186 0.02207 0.02216 0.02227 Eigenvalues --- 0.02236 0.02244 0.02262 0.02286 0.02398 Eigenvalues --- 0.02438 0.02522 0.03668 0.04481 0.04594 Eigenvalues --- 0.04962 0.05104 0.05389 0.05515 0.05591 Eigenvalues --- 0.05640 0.05910 0.06451 0.06980 0.07163 Eigenvalues --- 0.08316 0.08364 0.08816 0.09564 0.12457 Eigenvalues --- 0.14697 0.15330 0.15682 0.15776 0.15926 Eigenvalues --- 0.15993 0.15997 0.16001 0.16010 0.16035 Eigenvalues --- 0.16052 0.16083 0.16128 0.16613 0.18365 Eigenvalues --- 0.18444 0.19342 0.20254 0.22036 0.22277 Eigenvalues --- 0.22871 0.22928 0.23532 0.23768 0.23820 Eigenvalues --- 0.24297 0.24539 0.24960 0.24974 0.25222 Eigenvalues --- 0.25335 0.25426 0.25743 0.26309 0.26920 Eigenvalues --- 0.29214 0.29749 0.30240 0.31030 0.32785 Eigenvalues --- 0.33484 0.33658 0.34454 0.34515 0.34543 Eigenvalues --- 0.34651 0.34873 0.35097 0.35273 0.35394 Eigenvalues --- 0.35433 0.35464 0.35491 0.35520 0.35630 Eigenvalues --- 0.35803 0.35957 0.36366 0.36813 0.37671 Eigenvalues --- 0.38910 0.41265 0.41538 0.41944 0.42325 Eigenvalues --- 0.43167 0.45132 0.45316 0.45867 0.46063 Eigenvalues --- 0.46333 0.46699 0.46914 0.47099 0.47674 Eigenvalues --- 0.48004 0.48749 0.49105 0.50843 0.51661 Eigenvalues --- 0.52511 0.53321 0.54446 0.55473 0.58405 Eigenvalues --- 0.62720 0.67330 1.23225 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-4.75454057D-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= 1.79262085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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2.65254 R35 2.61430 0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-7.406513D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120041 6.735564 2 9 0 -1.792286 10.948075 2.995954 3 9 0 2.395533 9.331942 -0.055781 4 8 0 1.184358 8.321255 4.471352 5 7 0 1.088262 11.290213 4.951494 6 7 0 2.380363 11.058404 5.302341 7 7 0 2.202679 12.983963 4.100522 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545371 3.962401 12.095254 10 6 0 2.996090 12.105575 4.768828 11 6 0 1.008424 12.429724 4.233436 12 6 0 0.044445 10.326072 5.219836 13 6 0 0.057021 9.133085 4.227817 14 6 0 -1.258197 8.307036 4.409634 15 6 0 -1.273059 7.083618 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157947 7.390886 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793425 4.484336 11.367638 20 6 0 0.071501 6.373065 8.738635 21 6 0 -0.238782 6.213856 10.098963 22 6 0 0.646695 5.595310 10.963372 23 6 0 1.877533 5.119699 10.482014 24 6 0 2.200569 5.275801 9.125389 25 6 0 1.305193 5.895251 8.269618 26 6 0 0.174638 9.632801 2.797731 27 6 0 1.247080 9.243676 1.993659 28 6 0 1.349120 9.725638 0.697482 29 6 0 0.418741 10.595250 0.149050 30 6 0 -0.651658 10.995790 0.941800 31 6 0 -0.751200 10.512508 2.236059 32 1 0 4.063584 12.240952 4.877312 33 1 0 0.069805 12.810140 3.853163 34 1 0 1.018966 7.872687 5.320252 35 1 0 -2.098633 8.958668 4.150991 36 1 0 -2.715101 7.262417 9.017289 37 1 0 -1.179712 6.586936 10.490853 38 1 0 0.397440 5.479949 12.012698 39 1 0 3.150575 4.908577 8.751948 40 1 0 1.553079 6.010484 7.220107 41 1 0 1.996146 8.568482 2.387280 42 1 0 0.533564 10.950597 -0.868307 43 1 0 -1.405623 11.680482 0.570737 44 1 0 -0.909610 10.855333 5.177137 45 1 0 0.183258 9.948508 6.235615 46 1 0 -0.412628 6.443315 3.702533 47 1 0 -2.183889 6.499851 3.644638 48 1 0 -1.230631 7.386449 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815545 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794097 0.000000 5 N 5.391369 3.498393 5.533226 3.009068 0.000000 6 N 6.202792 4.768920 5.629420 3.100477 1.358807 7 N 7.519709 4.617863 5.536182 4.786997 2.198833 8 N 2.566753 5.244443 7.459633 2.825757 4.557569 9 N 9.350839 12.652568 13.334232 9.093837 10.524615 10 C 7.376281 5.235593 5.597370 4.206179 2.082784 11 C 6.327635 3.401562 5.469708 4.119111 1.349246 12 C 3.972458 2.950614 5.860721 2.424649 1.446074 13 C 4.000683 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042832 5.860043 2.443376 3.833905 15 C 3.767952 3.930899 5.578226 2.919806 5.039314 16 C 1.742348 4.197274 7.167935 2.969643 4.318147 17 C 1.712320 6.232489 9.540816 5.020704 5.971517 18 C 2.547344 6.287463 8.829343 4.133204 5.499620 19 C 8.184517 11.527955 12.415800 8.054179 9.507599 20 C 3.979975 7.575143 9.565449 4.821161 6.289243 21 C 4.688270 8.676343 10.944446 6.175473 7.350298 22 C 6.063283 9.903558 11.766162 7.061599 8.292743 23 C 6.765808 10.172444 11.360301 6.845328 8.323752 24 C 6.302722 9.256757 10.039132 5.653984 7.404849 25 C 4.991036 7.933280 9.072593 4.508539 6.337399 26 C 5.214659 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644572 3.600323 28 C 7.550788 4.079922 1.348103 4.030078 4.540106 29 C 7.775779 3.621877 2.354912 4.943634 4.898438 30 C 6.844851 2.350077 3.612330 4.793937 4.380828 31 C 5.527014 1.360522 4.067947 3.680286 3.370761 32 H 8.294592 6.285082 5.964909 4.880448 3.124412 33 H 6.250697 2.769383 5.725969 4.666314 2.133955 34 H 4.165521 4.771112 5.738126 0.974269 3.438062 35 H 2.830379 2.320710 6.167154 3.359607 4.029045 36 H 2.443911 7.119840 10.617067 6.082143 6.871637 37 H 4.402370 8.693002 11.469478 6.695602 7.612426 38 H 6.755116 10.770189 12.824913 8.097170 9.170442 39 H 7.132956 9.697364 9.884955 5.816862 7.708558 40 H 4.943097 7.308539 8.042410 3.609885 5.765258 41 H 6.556842 4.514993 2.590546 2.250217 3.848021 42 H 8.806706 4.510222 2.597531 5.987398 5.856032 43 H 7.272412 2.562735 4.511868 5.762570 5.055968 44 H 3.719697 2.354841 6.374019 3.362200 2.057067 45 H 3.611629 3.923940 6.697460 2.600534 2.065955 46 H 4.260594 4.763987 5.509524 2.582267 5.225418 47 H 3.560722 4.512298 6.533371 3.917404 5.946630 48 H 4.658807 3.647505 4.815335 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866063 6.726686 0.000000 9 N 9.892127 12.128773 7.632263 0.000000 10 C 1.326771 1.359301 6.173303 10.967657 0.000000 11 C 2.214789 1.323288 5.804151 11.829617 2.083874 12 C 2.449415 3.602114 3.330338 10.001207 3.475952 13 C 3.203025 4.410138 2.984047 10.039975 4.215034 14 C 4.648233 5.826393 2.474176 10.050814 5.714619 15 C 5.693454 6.874760 3.148316 10.340970 6.713426 16 C 4.975648 6.488959 1.307299 8.894013 6.197610 17 C 6.471227 8.142333 2.311242 7.761457 7.739029 18 C 5.757189 7.666069 1.378989 6.862262 7.073787 19 C 8.954151 11.198375 6.480441 1.169301 10.083087 20 C 6.252308 8.352124 2.458021 5.398700 7.561365 21 C 7.303229 9.368904 3.740278 4.834670 8.578291 22 C 8.055947 10.203528 4.881412 3.514238 9.288465 23 C 7.896206 10.132907 5.088922 2.592984 9.093631 24 C 6.934444 9.201362 4.239309 3.514770 8.139919 25 C 6.051353 8.272646 2.855866 4.836300 7.326853 26 C 3.629137 4.128014 4.443361 11.399965 4.237973 27 C 3.940170 4.397930 5.220552 11.628252 4.353281 28 C 4.903514 4.788103 6.568936 12.959460 4.995244 29 C 5.533433 4.950002 7.231950 14.017214 5.501468 30 C 5.311439 4.698680 6.697932 13.837744 5.402205 31 C 4.416647 4.278985 5.365578 12.592384 4.795306 32 H 2.100548 2.149055 6.898311 10.995528 1.081499 33 H 3.241508 2.154194 6.142948 12.581499 3.146108 34 H 3.464465 5.386470 1.996142 8.220322 4.704299 35 H 5.078967 5.891250 3.324517 10.951199 6.020045 36 H 7.360306 9.005290 3.354861 7.717349 8.609488 37 H 7.719380 9.653956 4.089532 5.638147 8.979659 38 H 8.948745 11.053128 5.843913 3.495602 10.155075 39 H 7.093193 9.367290 4.875040 3.496971 8.227143 40 H 5.462941 7.667021 2.496225 5.650745 6.726157 41 H 3.852909 4.740709 4.980474 10.856373 4.379803 42 H 6.441986 5.622258 8.306460 15.031958 6.259017 43 H 6.091695 5.213280 7.450953 14.727377 6.097520 44 H 3.298611 3.921289 3.823446 10.734044 4.121202 45 H 2.632516 4.225005 2.736140 9.026220 3.836199 46 H 5.626653 7.055374 2.955866 9.605126 6.694589 47 H 6.660388 7.841780 3.453153 10.520265 7.714928 48 H 5.889606 6.772063 4.155998 11.298826 6.748031 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394841 2.910396 2.514707 1.500333 2.483947 17 C 7.097194 4.665212 4.789487 3.907882 4.700502 18 C 6.752720 4.300408 4.265616 3.664160 4.343744 19 C 10.826460 8.915056 8.948508 8.913052 9.234825 20 C 7.606428 5.292347 5.288231 4.924285 5.460381 21 C 8.636952 6.387207 6.563516 6.147282 6.741497 22 C 9.598547 7.465321 7.630941 7.343947 7.854142 23 C 9.655907 7.626076 7.650915 7.540936 7.912733 24 C 8.748201 6.738505 6.592393 6.587093 6.858823 25 C 7.686232 5.524746 5.327068 5.223711 5.555471 26 C 3.252572 2.522730 1.519439 2.531580 3.013199 27 C 3.901853 3.609174 2.533759 3.604254 3.642647 28 C 4.464429 4.744933 3.805773 4.752958 4.655994 29 C 4.516108 5.091702 4.348001 5.118654 5.136579 30 C 3.955617 4.385736 3.843151 4.429804 4.712376 31 C 3.280474 3.093660 2.554042 3.137766 3.689551 32 H 3.127972 4.465150 5.112067 6.634439 7.549210 33 H 1.081818 2.835320 3.696115 4.727705 5.892802 34 H 4.684855 2.641755 1.925449 2.490654 3.034816 35 H 4.659274 2.757717 2.164063 1.094464 2.151424 36 H 7.965610 5.605508 5.841498 4.944116 5.710942 37 H 8.836367 6.577485 6.872991 6.320295 7.014781 38 H 10.449382 8.351795 8.606140 8.278897 8.827537 39 H 9.031800 7.174476 6.919848 7.059921 7.207093 40 H 7.100950 4.990126 4.576311 4.590881 4.797948 41 H 4.392388 3.862853 2.732500 3.840445 3.757394 42 H 5.333019 6.139606 5.431476 6.168913 6.103258 43 H 4.450209 5.054825 4.690715 5.112632 5.449400 44 H 2.654832 1.091861 2.191283 2.684100 4.146066 45 H 3.293334 1.092533 2.170737 2.847179 4.224127 46 H 6.175624 4.193677 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211822 5.753253 10.334797 6.777230 27 C 4.871326 7.233314 6.581510 10.626099 7.424089 28 C 6.121986 8.517957 7.931631 11.975370 8.805236 29 C 6.565183 8.951714 8.557413 12.993810 9.577493 30 C 5.853061 8.155462 7.944947 12.765803 9.093029 31 C 4.509653 6.790832 6.584661 11.501693 7.752116 32 H 7.064421 8.521718 7.756474 10.193269 8.079519 33 H 5.514234 7.236800 7.077891 11.541423 8.081075 34 H 2.488366 4.249095 3.241473 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833422 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771260 4.056150 2.687030 4.590163 2.152315 41 H 4.901614 7.161310 6.329641 9.897612 6.990266 42 H 7.629184 10.017769 9.635477 14.022762 10.651790 43 H 6.494494 8.698524 8.632659 13.637800 9.852164 44 H 3.084755 4.701800 4.655409 9.624155 5.808405 45 H 2.638944 3.937074 3.487878 7.937746 4.365935 46 H 2.766976 4.825592 4.180555 8.536404 5.059806 47 H 2.708563 4.544175 4.408536 9.406417 5.572402 48 H 3.437494 5.731136 5.398194 10.209329 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072675 9.121505 9.072824 7.945256 6.722275 27 C 8.779724 9.701897 9.458162 8.216736 7.113578 28 C 10.160801 11.087899 10.827324 9.568470 8.485932 29 C 10.891727 11.916414 11.784731 10.585184 9.424405 30 C 10.338810 11.457871 11.486555 10.383863 9.140114 31 C 8.975869 10.114293 10.197470 9.143243 7.870936 32 H 9.061009 9.637417 9.322218 8.368412 7.706126 33 H 9.089346 10.146017 10.312732 9.439428 8.297406 34 H 5.212458 6.096706 5.912687 4.755951 3.562434 35 H 6.809655 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227074 5.275315 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367151 9.176607 8.799596 7.502376 6.498114 42 H 11.971393 12.987707 12.831033 11.612759 10.471562 43 H 11.046838 12.216718 12.331116 11.278592 10.004509 44 H 6.798359 7.973108 8.295022 7.509533 6.250696 45 H 5.389917 6.443353 6.649803 5.852737 4.671702 46 H 6.402905 7.386546 7.277235 6.131823 4.910147 47 H 6.747114 7.899004 8.071535 7.124633 5.824918 48 H 7.806619 8.904873 8.910326 7.801077 6.525437 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719877 2.393996 1.385128 32 H 5.123574 5.023128 5.582660 6.192712 6.266753 33 H 3.349688 4.190871 4.594467 4.329890 3.505483 34 H 3.189671 3.605256 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003109 4.067249 36 H 7.256184 8.303954 9.581468 9.978697 9.132875 37 H 8.384252 9.227671 10.590399 11.206004 10.530967 38 H 10.109967 10.736325 12.122940 12.919477 12.413295 39 H 8.162548 8.251718 9.556345 10.668225 10.607052 40 H 5.880365 6.153286 7.509235 8.503332 8.314523 41 H 2.149218 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886477 4.169326 5.142507 5.207093 4.245509 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366952 3.676534 4.786202 5.527837 5.329523 47 H 4.011891 4.693171 5.619037 5.980393 5.465028 48 H 2.673081 3.129212 3.896205 4.276423 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757246 0.000000 33 H 2.927147 4.162106 0.000000 34 H 4.428813 5.342999 5.237529 0.000000 35 H 2.810153 7.019533 4.429973 3.502278 0.000000 36 H 7.772070 9.374208 8.074722 5.289968 5.190198 37 H 9.150702 9.537919 9.184144 5.763892 6.831060 38 H 11.055708 10.491211 10.973471 7.134446 8.952000 39 H 9.438469 8.343268 9.794077 5.010613 8.070082 40 H 7.100609 7.114075 7.731219 2.713397 5.607697 41 H 3.368978 4.895058 4.883776 3.168807 4.475504 42 H 3.388161 6.865726 5.095611 6.928738 6.007462 43 H 2.136758 6.983763 3.771915 6.552545 4.550468 44 H 2.965225 5.171314 2.556058 3.554724 2.462537 45 H 4.145811 4.707146 3.725304 2.417711 3.245375 46 H 4.338606 7.418165 6.386853 2.590286 3.061165 47 H 4.487550 8.573835 6.703907 3.866606 2.511860 48 H 3.169498 7.583634 5.752456 3.683031 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797349 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926393 10.234430 7.432134 5.485971 42 H 11.039996 12.288506 13.995242 11.657790 9.532396 43 H 9.621761 11.153652 13.138346 11.556378 9.225884 44 H 5.560181 6.821125 8.793636 8.039172 5.806128 45 H 4.832523 5.591503 7.306749 6.366931 4.284118 46 H 5.849696 6.833032 8.404946 6.367765 4.052736 47 H 5.452437 6.920015 8.816342 7.554686 5.195035 48 H 6.739083 8.085731 9.890802 8.069298 5.696038 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632106 6.216045 4.705935 0.000000 45 H 4.472216 7.182799 6.133117 1.771176 0.000000 46 H 3.471083 6.488717 6.182403 4.678392 4.365542 47 H 4.830411 6.896402 6.074002 4.789839 4.920343 48 H 3.436948 5.176189 4.688482 4.427335 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8166380044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000001 -0.000004 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 383. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 3586 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 591. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 2581 2488. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000619 0.000000514 0.000001789 2 9 -0.000000987 0.000000557 0.000001467 3 9 -0.000003129 0.000000060 -0.000001138 4 8 -0.000000622 -0.000000115 -0.000000428 5 7 0.000000140 0.000000006 -0.000000187 6 7 0.000000431 -0.000000406 -0.000001043 7 7 -0.000000111 -0.000000307 -0.000000844 8 7 0.000000485 0.000000037 0.000000439 9 7 0.000003101 -0.000001168 -0.000002226 10 6 0.000000389 -0.000000445 -0.000001186 11 6 0.000000067 0.000000069 0.000000013 12 6 0.000000114 0.000000007 0.000000304 13 6 -0.000000551 0.000000201 0.000000155 14 6 -0.000000738 0.000000431 0.000000918 15 6 -0.000001401 0.000000467 0.000000823 16 6 -0.000000018 0.000000409 0.000001005 17 6 0.000001377 0.000000315 0.000001368 18 6 0.000001158 -0.000000036 0.000000515 19 6 0.000002689 -0.000001014 -0.000001862 20 6 0.000001537 -0.000000247 -0.000000015 21 6 0.000002305 -0.000000264 0.000000119 22 6 0.000002693 -0.000000513 -0.000000420 23 6 0.000002336 -0.000000694 -0.000001190 24 6 0.000001541 -0.000000652 -0.000001382 25 6 0.000001150 -0.000000442 -0.000000785 26 6 -0.000001346 0.000000247 0.000000093 27 6 -0.000001966 0.000000101 -0.000000460 28 6 -0.000002545 0.000000157 -0.000000477 29 6 -0.000002774 0.000000444 0.000000129 30 6 -0.000002222 0.000000559 0.000000785 31 6 -0.000001559 0.000000456 0.000000834 32 1 0.000000415 -0.000000661 -0.000001922 33 1 -0.000000047 0.000000142 0.000000527 34 1 -0.000000063 -0.000000226 -0.000000412 35 1 -0.000000731 0.000000617 0.000001454 36 1 0.000001878 0.000000292 0.000001712 37 1 0.000002611 -0.000000104 0.000000723 38 1 0.000003305 -0.000000558 -0.000000288 39 1 0.000001249 -0.000000815 -0.000001957 40 1 0.000000541 -0.000000362 -0.000000940 41 1 -0.000001820 -0.000000051 -0.000000986 42 1 -0.000003273 0.000000501 0.000000074 43 1 -0.000002300 0.000000757 0.000001299 44 1 0.000000233 0.000000284 0.000000969 45 1 0.000000760 -0.000000038 0.000000196 46 1 -0.000001449 0.000000281 0.000000257 47 1 -0.000001469 0.000000636 0.000001334 48 1 -0.000002005 0.000000569 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000321 RMS 0.000000044 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 88 DE= 5.41D-11 DEPred=-7.41D-12 R=-7.31D+00 Trust test=-7.31D+00 RLast= 5.63D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 ITU= 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00261 0.00325 0.00362 0.00571 Eigenvalues --- 0.00799 0.00842 0.00963 0.01254 0.01609 Eigenvalues --- 0.01697 0.01826 0.01932 0.01959 0.02045 Eigenvalues --- 0.02055 0.02113 0.02122 0.02128 0.02144 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02226 Eigenvalues --- 0.02235 0.02244 0.02262 0.02287 0.02354 Eigenvalues --- 0.02439 0.02515 0.03638 0.04473 0.04593 Eigenvalues --- 0.04981 0.05103 0.05386 0.05475 0.05583 Eigenvalues --- 0.05623 0.05899 0.06488 0.06990 0.07187 Eigenvalues --- 0.08226 0.08374 0.08752 0.09534 0.12426 Eigenvalues --- 0.14729 0.15163 0.15652 0.15729 0.15930 Eigenvalues --- 0.15989 0.15997 0.16001 0.16010 0.16034 Eigenvalues --- 0.16054 0.16070 0.16129 0.16505 0.18154 Eigenvalues --- 0.18530 0.19390 0.20279 0.22037 0.22243 Eigenvalues --- 0.22859 0.22916 0.23513 0.23769 0.23814 Eigenvalues --- 0.24215 0.24525 0.24898 0.24971 0.25158 Eigenvalues --- 0.25234 0.25446 0.25734 0.26312 0.26683 Eigenvalues --- 0.28969 0.29765 0.29931 0.30921 0.32761 Eigenvalues --- 0.33483 0.33664 0.34452 0.34516 0.34541 Eigenvalues --- 0.34648 0.34845 0.35083 0.35271 0.35394 Eigenvalues --- 0.35430 0.35464 0.35490 0.35520 0.35624 Eigenvalues --- 0.35807 0.35956 0.36379 0.36838 0.37530 Eigenvalues --- 0.38997 0.41288 0.41533 0.41933 0.42323 Eigenvalues --- 0.43130 0.45073 0.45248 0.45855 0.46000 Eigenvalues --- 0.46367 0.46699 0.46916 0.47098 0.47669 Eigenvalues --- 0.48005 0.48714 0.48961 0.50784 0.51808 Eigenvalues --- 0.52174 0.53337 0.54444 0.55472 0.58415 Eigenvalues --- 0.62727 0.67328 1.23220 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-2.28974131D-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= 1.71660996D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001403 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 -0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 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0.01452 D103 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.239765D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890922 8.120053 6.735566 2 9 0 -1.792284 10.948069 2.995957 3 9 0 2.395539 9.331944 -0.055777 4 8 0 1.184364 8.321255 4.471356 5 7 0 1.088254 11.290220 4.951495 6 7 0 2.380361 11.058415 5.302325 7 7 0 2.202655 12.983978 4.100516 8 7 0 -0.465262 7.306575 6.529040 9 7 0 3.545361 3.962385 12.095252 10 6 0 2.996077 12.105590 4.768810 11 6 0 1.008404 12.429733 4.233442 12 6 0 0.044445 10.326071 5.219840 13 6 0 0.057026 9.133084 4.227820 14 6 0 -1.258192 8.307035 4.409634 15 6 0 -1.273049 7.083615 3.494302 16 6 0 -1.414258 7.885437 5.841030 17 6 0 -2.157942 7.390898 8.100525 18 6 0 -0.863406 7.021897 7.818245 19 6 0 2.793418 4.484322 11.367636 20 6 0 0.071501 6.373063 8.738634 21 6 0 -0.238776 6.213870 10.098966 22 6 0 0.646699 5.595320 10.963374 23 6 0 1.877528 5.119689 10.482012 24 6 0 2.200557 5.275777 9.125384 25 6 0 1.305184 5.895231 8.269614 26 6 0 0.174643 9.632800 2.797734 27 6 0 1.247086 9.243677 1.993662 28 6 0 1.349126 9.725638 0.697485 29 6 0 0.418745 10.595249 0.149053 30 6 0 -0.651654 10.995788 0.941802 31 6 0 -0.751196 10.512505 2.236062 32 1 0 4.063572 12.240972 4.877282 33 1 0 0.069780 12.810146 3.853179 34 1 0 1.018972 7.872684 5.320255 35 1 0 -2.098628 8.958665 4.150987 36 1 0 -2.715094 7.262436 9.017293 37 1 0 -1.179699 6.586966 10.490859 38 1 0 0.397450 5.479970 12.012703 39 1 0 3.150556 4.908538 8.751941 40 1 0 1.553064 6.010453 7.220100 41 1 0 1.996153 8.568484 2.387284 42 1 0 0.533569 10.950596 -0.868304 43 1 0 -1.405621 11.680478 0.570739 44 1 0 -0.909613 10.855325 5.177145 45 1 0 0.183265 9.948506 6.235617 46 1 0 -0.412618 6.443313 3.702537 47 1 0 -2.183879 6.499848 3.644637 48 1 0 -1.230618 7.386445 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815533 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666378 4.235255 4.794098 0.000000 5 N 5.391355 3.498384 5.533228 3.009073 0.000000 6 N 6.202787 4.768907 5.629405 3.100477 1.358807 7 N 7.519693 4.617847 5.536184 4.787005 2.198833 8 N 2.566754 5.244439 7.459633 2.825757 4.557575 9 N 9.350839 12.652565 13.334233 9.093836 10.524630 10 C 7.376272 5.235576 5.597357 4.206183 2.082784 11 C 6.327615 3.401551 5.469721 4.119121 1.349246 12 C 3.972445 2.950612 5.860723 2.424650 1.446074 13 C 4.000678 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042827 5.860042 2.443377 3.833904 15 C 3.767959 3.930897 5.578224 2.919806 5.039314 16 C 1.742348 4.197268 7.167934 2.969643 4.318146 17 C 1.712321 6.232479 9.540813 5.020701 5.971507 18 C 2.547344 6.287456 8.829341 4.133202 5.499620 19 C 8.184518 11.527952 12.415801 8.054178 9.507613 20 C 3.979976 7.575138 9.565448 4.821159 6.289248 21 C 4.688270 8.676334 10.944442 6.175467 7.350293 22 C 6.063284 9.903550 11.766159 7.061594 8.292742 23 C 6.765808 10.172441 11.360301 6.845326 8.323763 24 C 6.302722 9.256757 10.039135 5.653987 7.404871 25 C 4.991036 7.933280 9.072597 4.508542 6.337420 26 C 5.214654 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600325 28 C 7.550784 4.079922 1.348103 4.030079 4.540106 29 C 7.775773 3.621877 2.354912 4.943635 4.898436 30 C 6.844843 2.350077 3.612331 4.793937 4.380822 31 C 5.527006 1.360522 4.067947 3.680286 3.370755 32 H 8.294587 6.285064 5.964885 4.880450 3.124413 33 H 6.250671 2.769376 5.725993 4.666324 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438072 35 H 2.830379 2.320705 6.167151 3.359607 4.029042 36 H 2.443911 7.119829 10.617064 6.082139 6.871624 37 H 4.402370 8.692988 11.469471 6.695593 7.612409 38 H 6.755117 10.770178 12.824908 8.097163 9.170435 39 H 7.132956 9.697368 9.884962 5.816868 7.708589 40 H 4.943096 7.308542 8.042417 3.609895 5.765290 41 H 6.556840 4.514992 2.590546 2.250218 3.848026 42 H 8.806700 4.510223 2.597531 5.987398 5.856029 43 H 7.272403 2.562736 4.511869 5.762570 5.055960 44 H 3.719674 2.354844 6.374026 3.362200 2.057067 45 H 3.611622 3.923941 6.697458 2.600530 2.065956 46 H 4.260600 4.763985 5.509525 2.582267 5.225421 47 H 3.560733 4.512295 6.533369 3.917404 5.946629 48 H 4.658813 3.647504 4.815331 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866076 6.726694 0.000000 9 N 9.892155 12.128801 7.632262 0.000000 10 C 1.326771 1.359301 6.173315 10.967692 0.000000 11 C 2.214789 1.323288 5.804155 11.829632 2.083874 12 C 2.449415 3.602114 3.330339 10.001210 3.475953 13 C 3.203021 4.410137 2.984047 10.039975 4.215030 14 C 4.648232 5.826390 2.474175 10.050813 5.714616 15 C 5.693451 6.874758 3.148312 10.340963 6.713422 16 C 4.975653 6.488957 1.307299 8.894012 6.197612 17 C 6.471228 8.142322 2.311242 7.761457 7.739028 18 C 5.757200 7.666071 1.378988 6.862262 7.073797 19 C 8.954178 11.198400 6.480441 1.169301 10.083119 20 C 6.252325 8.352134 2.458021 5.398700 7.561383 21 C 7.303236 9.368903 3.740277 4.834670 8.578298 22 C 8.055958 10.203533 4.881411 3.514238 9.288478 23 C 7.896231 10.132928 5.088922 2.592984 9.093660 24 C 6.934480 9.201395 4.239309 3.514770 8.139960 25 C 6.051386 8.272676 2.855866 4.836300 7.326890 26 C 3.629124 4.128010 4.443360 11.399965 4.237961 27 C 3.940157 4.397931 5.220551 11.628252 4.353270 28 C 4.903498 4.788101 6.568935 12.959461 4.995228 29 C 5.533414 4.949992 7.231948 14.017214 5.501447 30 C 5.311422 4.698665 6.697929 13.837743 5.402184 31 C 4.416632 4.278972 5.365576 12.592383 4.795288 32 H 2.100548 2.149055 6.898327 10.995574 1.081499 33 H 3.241508 2.154194 6.142947 12.581508 3.146108 34 H 3.464474 5.386482 1.996144 8.220321 4.704310 35 H 5.078963 5.891241 3.324518 10.951200 6.020038 36 H 7.360306 9.005276 3.354861 7.717348 8.609485 37 H 7.719375 9.653940 4.089531 5.638147 8.979652 38 H 8.948751 11.053126 5.843913 3.495601 10.155082 39 H 7.093238 9.367336 4.875040 3.496971 8.227196 40 H 5.462985 7.667061 2.496225 5.650746 6.726204 41 H 3.852899 4.740716 4.980474 10.856374 4.379798 42 H 6.441966 5.622247 8.306459 15.031959 6.258994 43 H 6.091677 5.213261 7.450950 14.727376 6.097497 44 H 3.298613 3.921289 3.823440 10.734041 4.121203 45 H 2.632520 4.225006 2.736144 9.026221 3.836202 46 H 5.626652 7.055377 2.955861 9.605117 6.694589 47 H 6.660387 7.841776 3.453149 10.520257 7.714924 48 H 5.889598 6.772058 4.155993 11.298819 6.748022 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097178 4.665200 4.789482 3.907881 4.700506 18 C 6.752716 4.300403 4.265613 3.664159 4.343743 19 C 10.826474 8.915058 8.948508 8.913050 9.234818 20 C 7.606431 5.292344 5.288229 4.924284 5.460377 21 C 8.636943 6.387196 6.563510 6.147280 6.741496 22 C 9.598543 7.465313 7.630936 7.343945 7.854139 23 C 9.655918 7.626077 7.650914 7.540935 7.912727 24 C 8.748224 6.738513 6.592396 6.587092 6.858813 25 C 7.686253 5.524755 5.327071 5.223710 5.555461 26 C 3.252576 2.522731 1.519439 2.531579 3.013198 27 C 3.901864 3.609175 2.533759 3.604253 3.642646 28 C 4.464439 4.744934 3.805773 4.752956 4.655993 29 C 4.516112 5.091703 4.348000 5.118651 5.136577 30 C 3.955615 4.385736 3.843150 4.429801 4.712375 31 C 3.280471 3.093661 2.554041 3.137763 3.689550 32 H 3.127973 4.465151 5.112062 6.634435 7.549204 33 H 1.081818 2.835320 3.696121 4.727702 5.892804 34 H 4.684866 2.641759 1.925451 2.490656 3.034814 35 H 4.659266 2.757718 2.164063 1.094464 2.151424 36 H 7.965591 5.605494 5.841492 4.944115 5.710946 37 H 8.836345 6.577467 6.872980 6.320292 7.014783 38 H 10.449372 8.351783 8.606133 8.278895 8.827536 39 H 9.031834 7.174491 6.919854 7.059920 7.207081 40 H 7.100982 4.990143 4.576319 4.590879 4.797934 41 H 4.392402 3.862855 2.732500 3.840445 3.757394 42 H 5.333023 6.139607 5.431475 6.168910 6.103256 43 H 4.450202 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684095 4.146064 45 H 3.293334 1.092533 2.170737 2.847181 4.224128 46 H 6.175629 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211817 5.753250 10.334796 6.777228 27 C 4.871325 7.233311 6.581508 10.626099 7.424087 28 C 6.121984 8.517954 7.931629 11.975370 8.805235 29 C 6.565180 8.951709 8.557410 12.993810 9.577491 30 C 5.853057 8.155455 7.944942 12.765802 9.093026 31 C 4.509649 6.790824 6.584656 11.501692 7.752113 32 H 7.064426 8.521722 7.756489 10.193311 8.079543 33 H 5.514225 7.236777 7.077882 11.541430 8.081071 34 H 2.488369 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161308 6.329640 9.897612 6.990265 42 H 7.629181 10.017763 9.635473 14.022761 10.651787 43 H 6.494489 8.698515 8.632654 13.637799 9.852160 44 H 3.084744 4.701779 4.655396 9.624151 5.808396 45 H 2.638945 3.937066 3.487875 7.937746 4.365934 46 H 2.766976 4.825595 4.180552 8.536395 5.059800 47 H 2.708564 4.544181 4.408536 9.406409 5.572398 48 H 3.437493 5.731139 5.398193 10.209321 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121500 9.072823 7.945259 6.722277 27 C 8.779719 9.701892 9.458162 8.216739 7.113581 28 C 10.160797 11.087895 10.827324 9.568473 8.485934 29 C 10.891721 11.916409 11.784730 10.585186 9.424407 30 C 10.338803 11.457866 11.486553 10.383865 9.140116 31 C 8.975862 10.114287 10.197468 9.143245 7.870938 32 H 9.061023 9.637439 9.322256 8.368461 7.706169 33 H 9.089330 10.146006 10.312736 9.439443 8.297420 34 H 5.212453 6.096702 5.912684 4.755952 3.562437 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176604 8.799596 7.502380 6.498117 42 H 11.971387 12.987702 12.831032 11.612762 10.471564 43 H 11.046830 12.216712 12.331114 11.278594 10.004510 44 H 6.798342 7.973093 8.295016 7.509535 6.250698 45 H 5.389906 6.443345 6.649802 5.852745 4.671711 46 H 6.402903 7.386542 7.277227 6.131810 4.910135 47 H 6.747116 7.899004 8.071528 7.124621 5.824906 48 H 7.806618 8.904870 8.910319 7.801067 6.525427 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123558 5.023110 5.582636 6.192683 6.266725 33 H 3.349700 4.190890 4.594488 4.329907 3.505493 34 H 3.189673 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067244 36 H 7.256179 8.303950 9.581464 9.978691 9.132867 37 H 8.384242 9.227662 10.590391 11.205994 10.530955 38 H 10.109960 10.736319 12.122934 12.919470 12.413287 39 H 8.162554 8.251725 9.556352 10.668231 10.607058 40 H 5.880372 6.153294 7.509241 8.503337 8.314528 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886482 4.169333 5.142514 5.207100 4.245516 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366953 3.676535 4.786203 5.527838 5.329524 47 H 4.011891 4.693170 5.619035 5.980391 5.465025 48 H 2.673080 3.129210 3.896202 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757225 0.000000 33 H 2.927153 4.162106 0.000000 34 H 4.428814 5.343010 5.237539 0.000000 35 H 2.810148 7.019526 4.429965 3.502281 0.000000 36 H 7.772062 9.374210 8.074695 5.289966 5.190198 37 H 9.150691 9.537920 9.184115 5.763885 6.831058 38 H 11.055700 10.491226 10.973454 7.134439 8.951999 39 H 9.438474 8.343330 9.794104 5.010617 8.070083 40 H 7.100615 7.114128 7.731244 2.713406 5.607697 41 H 3.368978 4.895046 4.883796 3.168807 4.475502 42 H 3.388161 6.865694 5.095628 6.928739 6.007457 43 H 2.136758 6.983734 3.771918 6.552546 4.550462 44 H 2.965231 5.171316 2.556056 3.554725 2.462535 45 H 4.145811 4.707149 3.725302 2.417712 3.245381 46 H 4.338606 7.418164 6.386859 2.590283 3.061165 47 H 4.487547 8.573830 6.703905 3.866605 2.511860 48 H 3.169497 7.583622 5.752460 3.683029 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926386 10.234425 7.432140 5.485979 42 H 11.039990 12.288496 13.995235 11.657796 9.532401 43 H 9.621752 11.153640 13.138337 11.556383 9.225889 44 H 5.560157 6.821099 8.793617 8.039180 5.806138 45 H 4.832513 5.591485 7.306737 6.366944 4.284136 46 H 5.849700 6.833034 8.404944 6.367749 4.052718 47 H 5.452446 6.920023 8.816345 7.554669 5.195016 48 H 6.739087 8.085733 9.890801 8.069286 5.696025 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632111 6.216053 4.705941 0.000000 45 H 4.472213 7.182798 6.133118 1.771177 0.000000 46 H 3.471084 6.488718 6.182404 4.678389 4.365541 47 H 4.830411 6.896399 6.073999 4.789835 4.920345 48 H 3.436945 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171176251 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000002 0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 3445. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3123 1565. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 3461. Iteration 1 A^-1*A deviation from orthogonality is 3.35D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000772 0.000000524 0.000001941 2 9 -0.000001013 0.000000689 0.000001448 3 9 -0.000003065 0.000000051 -0.000001189 4 8 -0.000000646 -0.000000050 -0.000000620 5 7 0.000000418 -0.000000177 -0.000000173 6 7 0.000000313 -0.000000349 -0.000000971 7 7 0.000000196 -0.000000169 -0.000000628 8 7 0.000000378 0.000000072 0.000000342 9 7 0.000003020 -0.000001179 -0.000002338 10 6 0.000000183 -0.000000465 -0.000001364 11 6 -0.000000013 -0.000000150 -0.000000268 12 6 0.000000213 0.000000026 0.000000299 13 6 -0.000000549 0.000000242 0.000000300 14 6 -0.000000717 0.000000247 0.000000913 15 6 -0.000001463 0.000000548 0.000000857 16 6 0.000000137 0.000000247 0.000000975 17 6 0.000001313 0.000000179 0.000001421 18 6 0.000001058 0.000000131 0.000000614 19 6 0.000002735 -0.000000907 -0.000001749 20 6 0.000001523 -0.000000211 -0.000000020 21 6 0.000002294 -0.000000268 0.000000184 22 6 0.000002717 -0.000000538 -0.000000421 23 6 0.000002301 -0.000000734 -0.000001198 24 6 0.000001576 -0.000000686 -0.000001376 25 6 0.000001173 -0.000000419 -0.000000815 26 6 -0.000001401 0.000000245 0.000000331 27 6 -0.000001863 0.000000128 -0.000000493 28 6 -0.000002680 0.000000255 -0.000000483 29 6 -0.000002717 0.000000422 0.000000109 30 6 -0.000002203 0.000000572 0.000000800 31 6 -0.000001490 0.000000479 0.000000739 32 1 0.000000326 -0.000000684 -0.000001880 33 1 -0.000000191 0.000000254 0.000000554 34 1 -0.000000339 -0.000000023 -0.000000502 35 1 -0.000000639 0.000000540 0.000001509 36 1 0.000001849 0.000000287 0.000001689 37 1 0.000002611 -0.000000145 0.000000744 38 1 0.000003286 -0.000000555 -0.000000297 39 1 0.000001259 -0.000000818 -0.000001987 40 1 0.000000577 -0.000000396 -0.000000927 41 1 -0.000001804 -0.000000086 -0.000000988 42 1 -0.000003302 0.000000478 0.000000094 43 1 -0.000002279 0.000000728 0.000001292 44 1 0.000000348 0.000000246 0.000000913 45 1 0.000000714 -0.000000022 0.000000217 46 1 -0.000001436 0.000000290 0.000000279 47 1 -0.000001459 0.000000630 0.000001310 48 1 -0.000002018 0.000000524 0.000000812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003302 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000290 RMS 0.000000044 Search for a local minimum. Step number 89 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 89 DE= -3.23D-11 DEPred=-4.24D-12 R= 7.62D+00 Trust test= 7.62D+00 RLast= 4.44D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 ITU= 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00230 0.00316 0.00362 0.00569 Eigenvalues --- 0.00796 0.00839 0.00961 0.01247 0.01606 Eigenvalues --- 0.01696 0.01826 0.01932 0.02004 0.02045 Eigenvalues --- 0.02072 0.02112 0.02122 0.02128 0.02149 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02236 0.02244 0.02262 0.02287 0.02369 Eigenvalues --- 0.02441 0.02520 0.03644 0.04487 0.04596 Eigenvalues --- 0.04976 0.05107 0.05389 0.05524 0.05582 Eigenvalues --- 0.05627 0.05909 0.06468 0.06972 0.07181 Eigenvalues --- 0.08276 0.08358 0.08845 0.09527 0.12415 Eigenvalues --- 0.14710 0.15304 0.15640 0.15706 0.15929 Eigenvalues --- 0.15988 0.15997 0.16001 0.16010 0.16035 Eigenvalues --- 0.16057 0.16067 0.16133 0.16495 0.18243 Eigenvalues --- 0.18402 0.19360 0.20255 0.22037 0.22262 Eigenvalues --- 0.22862 0.22929 0.23551 0.23768 0.23810 Eigenvalues --- 0.24215 0.24532 0.24886 0.24973 0.25161 Eigenvalues --- 0.25226 0.25433 0.25738 0.26319 0.26665 Eigenvalues --- 0.29025 0.29759 0.29914 0.30928 0.32728 Eigenvalues --- 0.33480 0.33632 0.34453 0.34517 0.34542 Eigenvalues --- 0.34649 0.34840 0.35105 0.35275 0.35394 Eigenvalues --- 0.35431 0.35465 0.35491 0.35520 0.35640 Eigenvalues --- 0.35797 0.35956 0.36386 0.36826 0.37543 Eigenvalues --- 0.39016 0.41264 0.41536 0.41940 0.42321 Eigenvalues --- 0.43157 0.45114 0.45299 0.45859 0.46085 Eigenvalues --- 0.46377 0.46699 0.46915 0.47101 0.47670 Eigenvalues --- 0.48004 0.48704 0.49073 0.50773 0.51803 Eigenvalues --- 0.52156 0.53331 0.54433 0.55431 0.58421 Eigenvalues --- 0.62713 0.67363 1.23191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-2.34661201D-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= 1.72118302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001432 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 -0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 -0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 -0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13705 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95884 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 0.00000 0.00000 0.00000 0.00000 3.04151 D10 -0.01255 -0.00000 0.00000 -0.00000 -0.00000 -0.01255 D11 -3.13624 0.00000 0.00000 0.00000 0.00000 -3.13623 D12 -3.03452 -0.00000 0.00000 -0.00000 -0.00000 -3.03452 D13 0.12497 0.00000 0.00000 0.00000 0.00000 0.12498 D14 -1.34260 -0.00000 0.00000 -0.00001 -0.00001 -1.34262 D15 2.80389 -0.00000 0.00000 -0.00001 -0.00001 2.80388 D16 0.76579 -0.00000 0.00000 -0.00001 -0.00001 0.76578 D17 1.66666 -0.00000 0.00000 -0.00001 -0.00001 1.66665 D18 -0.47003 0.00000 0.00000 -0.00001 -0.00001 -0.47004 D19 -2.50813 0.00000 0.00000 -0.00001 -0.00001 -2.50814 D20 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D24 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D25 3.13129 -0.00000 0.00000 -0.00000 -0.00000 3.13129 D26 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D27 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D28 0.00890 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00274 D84 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12768 D88 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D89 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D90 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D91 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D92 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D93 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D96 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D97 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13549 -0.00000 0.00000 0.00000 0.00000 -3.13549 D99 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12453 -0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000070 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.458038D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120038 6.735565 2 9 0 -1.792290 10.948073 2.995952 3 9 0 2.395535 9.331945 -0.055778 4 8 0 1.184357 8.321257 4.471353 5 7 0 1.088261 11.290214 4.951495 6 7 0 2.380361 11.058404 5.302346 7 7 0 2.202683 12.983960 4.100520 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545372 3.962401 12.095253 10 6 0 2.996090 12.105572 4.768832 11 6 0 1.008427 12.429722 4.233432 12 6 0 0.044442 10.326074 5.219836 13 6 0 0.057020 9.133086 4.227818 14 6 0 -1.258198 8.307036 4.409635 15 6 0 -1.273058 7.083619 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157947 7.390883 8.100523 18 6 0 -0.863408 7.021894 7.818245 19 6 0 2.793426 4.484336 11.367637 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238779 6.213859 10.098964 22 6 0 0.646698 5.595313 10.963372 23 6 0 1.877534 5.119699 10.482013 24 6 0 2.200568 5.275798 9.125388 25 6 0 1.305192 5.895248 8.269617 26 6 0 0.174636 9.632802 2.797732 27 6 0 1.247080 9.243679 1.993660 28 6 0 1.349121 9.725640 0.697484 29 6 0 0.418741 10.595250 0.149050 30 6 0 -0.651659 10.995789 0.941799 31 6 0 -0.751202 10.512507 2.236058 32 1 0 4.063584 12.240949 4.877319 33 1 0 0.069810 12.810139 3.853155 34 1 0 1.018965 7.872689 5.320253 35 1 0 -2.098634 8.958667 4.150992 36 1 0 -2.715101 7.262413 9.017289 37 1 0 -1.179709 6.586942 10.490854 38 1 0 0.397444 5.479955 12.012699 39 1 0 3.150573 4.908571 8.751946 40 1 0 1.553076 6.010478 7.220106 41 1 0 1.996146 8.568485 2.387283 42 1 0 0.533565 10.950597 -0.868307 43 1 0 -1.405625 11.680480 0.570734 44 1 0 -0.909612 10.855336 5.177134 45 1 0 0.183253 9.948511 6.235615 46 1 0 -0.412627 6.443317 3.702532 47 1 0 -2.183888 6.499851 3.644638 48 1 0 -1.230631 7.386450 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815547 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794096 0.000000 5 N 5.391370 3.498396 5.533224 3.009066 0.000000 6 N 6.202791 4.768924 5.629422 3.100476 1.358807 7 N 7.519712 4.617868 5.536174 4.786993 2.198833 8 N 2.566753 5.244444 7.459633 2.825756 4.557569 9 N 9.350839 12.652570 13.334230 9.093837 10.524615 10 C 7.376281 5.235598 5.597368 4.206175 2.082784 11 C 6.327640 3.401567 5.469700 4.119107 1.349246 12 C 3.972459 2.950615 5.860719 2.424649 1.446074 13 C 4.000683 2.869080 4.884403 1.410413 2.498073 14 C 2.847934 3.042832 5.860044 2.443377 3.833905 15 C 3.767952 3.930898 5.578226 2.919807 5.039314 16 C 1.742348 4.197276 7.167935 2.969642 4.318148 17 C 1.712320 6.232491 9.540816 5.020704 5.971518 18 C 2.547344 6.287464 8.829342 4.133203 5.499620 19 C 8.184517 11.527957 12.415798 8.054179 9.507599 20 C 3.979975 7.575145 9.565448 4.821161 6.289243 21 C 4.688270 8.676344 10.944444 6.175471 7.350296 22 C 6.063283 9.903559 11.766160 7.061598 8.292741 23 C 6.765808 10.172447 11.360299 6.845328 8.323752 24 C 6.302722 9.256760 10.039131 5.653985 7.404851 25 C 4.991036 7.933283 9.072593 4.508540 6.337401 26 C 5.214660 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644571 3.600322 28 C 7.550788 4.079922 1.348103 4.030078 4.540104 29 C 7.775781 3.621876 2.354912 4.943634 4.898439 30 C 6.844852 2.350077 3.612330 4.793937 4.380830 31 C 5.527015 1.360522 4.067947 3.680286 3.370763 32 H 8.294591 6.285088 5.964909 4.880445 3.124412 33 H 6.250704 2.769386 5.725958 4.666310 2.133955 34 H 4.165521 4.771113 5.738126 0.974269 3.438061 35 H 2.830379 2.320711 6.167156 3.359607 4.029046 36 H 2.443911 7.119843 10.617067 6.082142 6.871639 37 H 4.402370 8.693002 11.469475 6.695599 7.612421 38 H 6.755116 10.770189 12.824910 8.097168 9.170439 39 H 7.132956 9.697368 9.884954 5.816864 7.708562 40 H 4.943097 7.308542 8.042410 3.609889 5.765264 41 H 6.556842 4.514993 2.590545 2.250216 3.848019 42 H 8.806707 4.510222 2.597532 5.987397 5.856033 43 H 7.272414 2.562735 4.511868 5.762570 5.055970 44 H 3.719702 2.354841 6.374016 3.362200 2.057067 45 H 3.611628 3.923940 6.697460 2.600535 2.065955 46 H 4.260594 4.763986 5.509523 2.582267 5.225417 47 H 3.560722 4.512297 6.533372 3.917404 5.946630 48 H 4.658806 3.647502 4.815337 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866060 6.726685 0.000000 9 N 9.892123 12.128771 7.632263 0.000000 10 C 1.326771 1.359301 6.173300 10.967652 0.000000 11 C 2.214789 1.323288 5.804151 11.829617 2.083874 12 C 2.449415 3.602114 3.330339 10.001210 3.475952 13 C 3.203026 4.410136 2.984047 10.039976 4.215033 14 C 4.648233 5.826393 2.474176 10.050815 5.714619 15 C 5.693454 6.874758 3.148317 10.340969 6.713425 16 C 4.975647 6.488960 1.307299 8.894013 6.197609 17 C 6.471224 8.142335 2.311242 7.761457 7.739028 18 C 5.757186 7.666069 1.378989 6.862262 7.073784 19 C 8.954147 11.198373 6.480441 1.169301 10.083082 20 C 6.252304 8.352123 2.458021 5.398700 7.561362 21 C 7.303222 9.368901 3.740277 4.834670 8.578285 22 C 8.055940 10.203525 4.881412 3.514238 9.288458 23 C 7.896202 10.132906 5.088922 2.592984 9.093627 24 C 6.934444 9.201362 4.239310 3.514770 8.139918 25 C 6.051353 8.272647 2.855866 4.836300 7.326852 26 C 3.629140 4.128013 4.443361 11.399965 4.237975 27 C 3.940172 4.397924 5.220551 11.628251 4.353280 28 C 4.903517 4.788097 6.568935 12.959459 4.995244 29 C 5.533437 4.950000 7.231950 14.017213 5.501471 30 C 5.311444 4.698682 6.697932 13.837744 5.402210 31 C 4.416652 4.278987 5.365579 12.592385 4.795310 32 H 2.100548 2.149055 6.898307 10.995521 1.081499 33 H 3.241508 2.154194 6.142950 12.581502 3.146108 34 H 3.464462 5.386466 1.996142 8.220323 4.704295 35 H 5.078967 5.891252 3.324517 10.951200 6.020046 36 H 7.360304 9.005293 3.354861 7.717348 8.609488 37 H 7.719371 9.653951 4.089532 5.638147 8.979650 38 H 8.948737 11.053124 5.843913 3.495602 10.155067 39 H 7.093195 9.367292 4.875040 3.496971 8.227144 40 H 5.462944 7.667023 2.496226 5.650745 6.726159 41 H 3.852910 4.740702 4.980473 10.856372 4.379800 42 H 6.441990 5.622256 8.306460 15.031958 6.259020 43 H 6.091701 5.213285 7.450954 14.727378 6.097526 44 H 3.298611 3.921290 3.823450 10.734049 4.121202 45 H 2.632515 4.225006 2.736142 9.026224 3.836199 46 H 5.626652 7.055370 2.955867 9.605126 6.694586 47 H 6.660388 7.841779 3.453153 10.520264 7.714927 48 H 5.889607 6.772062 4.155998 11.298826 6.748031 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431183 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394842 2.910397 2.514708 1.500333 2.483947 17 C 7.097198 4.665214 4.789488 3.907882 4.700502 18 C 6.752721 4.300409 4.265616 3.664160 4.343744 19 C 10.826461 8.915058 8.948509 8.913052 9.234825 20 C 7.606429 5.292348 5.288231 4.924285 5.460381 21 C 8.636951 6.387206 6.563515 6.147281 6.741497 22 C 9.598546 7.465321 7.630940 7.343947 7.854142 23 C 9.655908 7.626079 7.650916 7.540936 7.912733 24 C 8.748203 6.738509 6.592394 6.587094 6.858822 25 C 7.686235 5.524751 5.327070 5.223711 5.555470 26 C 3.252569 2.522730 1.519439 2.531581 3.013198 27 C 3.901846 3.609172 2.533759 3.604255 3.642647 28 C 4.464422 4.744932 3.805772 4.752959 4.655995 29 C 4.516104 5.091701 4.348001 5.118655 5.136579 30 C 3.955616 4.385736 3.843151 4.429805 4.712375 31 C 3.280474 3.093661 2.554042 3.137767 3.689550 32 H 3.127972 4.465150 5.112066 6.634438 7.549209 33 H 1.081818 2.835320 3.696113 4.727706 5.892801 34 H 4.684852 2.641756 1.925449 2.490654 3.034816 35 H 4.659275 2.757717 2.164063 1.094464 2.151424 36 H 7.965615 5.605510 5.841498 4.944116 5.710941 37 H 8.836365 6.577483 6.872989 6.320294 7.014782 38 H 10.449381 8.351794 8.606139 8.278897 8.827538 39 H 9.031803 7.174481 6.919851 7.059922 7.207092 40 H 7.100955 4.990132 4.576314 4.590881 4.797946 41 H 4.392380 3.862852 2.732500 3.840446 3.757395 42 H 5.333015 6.139605 5.431476 6.168914 6.103258 43 H 4.450210 5.054825 4.690715 5.112633 5.449399 44 H 2.654833 1.091861 2.191283 2.684101 4.146067 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175621 4.193677 2.780531 2.165280 1.092562 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211822 5.753253 10.334797 6.777230 27 C 4.871327 7.233314 6.581510 10.626098 7.424088 28 C 6.121986 8.517958 7.931630 11.975369 8.805235 29 C 6.565183 8.951715 8.557413 12.993810 9.577493 30 C 5.853062 8.155463 7.944947 12.765804 9.093030 31 C 4.509654 6.790833 6.584662 11.501694 7.752117 32 H 7.064419 8.521715 7.756470 10.193261 8.079514 33 H 5.514237 7.236806 7.077896 11.541426 8.081079 34 H 2.488366 4.249095 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631412 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901614 7.161310 6.329640 9.897611 6.990265 42 H 7.629184 10.017770 9.635477 14.022761 10.651790 43 H 6.494494 8.698525 8.632660 13.637801 9.852165 44 H 3.084758 4.701806 4.655413 9.624160 5.808410 45 H 2.638943 3.937075 3.487879 7.937749 4.365937 46 H 2.766977 4.825593 4.180555 8.536405 5.059806 47 H 2.708563 4.544174 4.408536 9.406416 5.572401 48 H 3.437494 5.731136 5.398194 10.209329 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072674 9.121505 9.072825 7.945257 6.722276 27 C 8.779722 9.701895 9.458162 8.216736 7.113579 28 C 10.160800 11.087897 10.827324 9.568470 8.485932 29 C 10.891726 11.916413 11.784730 10.585184 9.424406 30 C 10.338810 11.457871 11.486555 10.383864 9.140116 31 C 8.975869 10.114293 10.197471 9.143245 7.870938 32 H 9.060999 9.637408 9.322211 8.368408 7.706123 33 H 9.089348 10.146019 10.312735 9.439432 8.297411 34 H 5.212457 6.096705 5.912687 4.755952 3.562435 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367149 9.176605 8.799595 7.502376 6.498113 42 H 11.971392 12.987706 12.831033 11.612759 10.471562 43 H 11.046838 12.216719 12.331117 11.278594 10.004511 44 H 6.798362 7.973111 8.295026 7.509539 6.250702 45 H 5.389916 6.443354 6.649806 5.852743 4.671708 46 H 6.402906 7.386547 7.277236 6.131822 4.910147 47 H 6.747114 7.899004 8.071534 7.124631 5.824916 48 H 7.806620 8.904874 8.910327 7.801077 6.525436 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123576 5.023128 5.582662 6.192716 6.266759 33 H 3.349684 4.190863 4.594457 4.329882 3.505479 34 H 3.189671 3.605256 4.991235 5.874858 5.631661 35 H 2.730116 3.991130 4.939836 5.003111 4.067250 36 H 7.256185 8.303954 9.581469 9.978698 9.132876 37 H 8.384250 9.227668 10.590397 11.206002 10.530965 38 H 10.109965 10.736323 12.122938 12.919476 12.413295 39 H 8.162550 8.251719 9.556346 10.668226 10.607054 40 H 5.880367 6.153288 7.509236 8.503333 8.314525 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886475 4.169324 5.142505 5.207091 4.245507 45 H 3.452359 4.429751 5.663904 6.125357 5.460619 46 H 3.366951 3.676533 4.786201 5.527835 5.329521 47 H 4.011891 4.693172 5.619038 5.980394 5.465028 48 H 2.673081 3.129214 3.896206 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757251 0.000000 33 H 2.927145 4.162106 0.000000 34 H 4.428813 5.342995 5.237527 0.000000 35 H 2.810153 7.019535 4.429976 3.502278 0.000000 36 H 7.772071 9.374206 8.074730 5.289968 5.190198 37 H 9.150701 9.537908 9.184145 5.763890 6.831059 38 H 11.055708 10.491200 10.973473 7.134444 8.951999 39 H 9.438471 8.343266 9.794081 5.010615 8.070083 40 H 7.100612 7.114076 7.731224 2.713401 5.607697 41 H 3.368978 4.895056 4.883767 3.168806 4.475505 42 H 3.388161 6.865731 5.095603 6.928738 6.007464 43 H 2.136758 6.983771 3.771913 6.552545 4.550469 44 H 2.965224 5.171314 2.556060 3.554726 2.462538 45 H 4.145811 4.707145 3.725305 2.417713 3.245374 46 H 4.338605 7.418162 6.386851 2.590286 3.061165 47 H 4.487549 8.573834 6.703907 3.866606 2.511860 48 H 3.169496 7.583635 5.752453 3.683032 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926390 10.234428 7.432134 5.485972 42 H 11.039997 12.288504 13.995241 11.657790 9.532397 43 H 9.621763 11.153652 13.138346 11.556380 9.225886 44 H 5.560186 6.821126 8.793638 8.039179 5.806136 45 H 4.832524 5.591500 7.306749 6.366938 4.284127 46 H 5.849696 6.833034 8.404948 6.367764 4.052734 47 H 5.452436 6.920017 8.816343 7.554683 5.195031 48 H 6.739082 8.085732 9.890803 8.069298 5.696037 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632104 6.216043 4.705934 0.000000 45 H 4.472216 7.182799 6.133117 1.771176 0.000000 46 H 3.471082 6.488715 6.182401 4.678393 4.365543 47 H 4.830412 6.896402 6.074002 4.789841 4.920342 48 H 3.436950 5.176188 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8166154720 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000002 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3586 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2756 375. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000590 0.000000511 0.000001820 2 9 -0.000001013 0.000000537 0.000001505 3 9 -0.000003200 0.000000091 -0.000001096 4 8 -0.000000636 -0.000000138 -0.000000392 5 7 0.000000027 -0.000000094 -0.000000222 6 7 0.000000445 -0.000000394 -0.000001068 7 7 -0.000000090 -0.000000371 -0.000000835 8 7 0.000000445 0.000000061 0.000000397 9 7 0.000003098 -0.000001156 -0.000002230 10 6 0.000000441 -0.000000399 -0.000001183 11 6 0.000000061 0.000000135 0.000000112 12 6 0.000000179 0.000000169 0.000000350 13 6 -0.000000637 0.000000076 0.000000148 14 6 -0.000000614 0.000000534 0.000000912 15 6 -0.000001435 0.000000398 0.000000812 16 6 0.000000061 0.000000364 0.000001002 17 6 0.000001383 0.000000335 0.000001361 18 6 0.000001147 -0.000000047 0.000000533 19 6 0.000002692 -0.000001041 -0.000001845 20 6 0.000001531 -0.000000237 -0.000000025 21 6 0.000002322 -0.000000288 0.000000130 22 6 0.000002662 -0.000000489 -0.000000444 23 6 0.000002361 -0.000000694 -0.000001196 24 6 0.000001505 -0.000000632 -0.000001389 25 6 0.000001162 -0.000000439 -0.000000781 26 6 -0.000001351 0.000000276 0.000000039 27 6 -0.000001988 0.000000082 -0.000000479 28 6 -0.000002449 0.000000125 -0.000000555 29 6 -0.000002802 0.000000445 0.000000146 30 6 -0.000002205 0.000000562 0.000000776 31 6 -0.000001503 0.000000449 0.000000841 32 1 0.000000417 -0.000000658 -0.000001923 33 1 -0.000000081 0.000000102 0.000000490 34 1 -0.000000063 -0.000000202 -0.000000426 35 1 -0.000000746 0.000000639 0.000001439 36 1 0.000001879 0.000000293 0.000001717 37 1 0.000002610 -0.000000108 0.000000729 38 1 0.000003311 -0.000000562 -0.000000281 39 1 0.000001258 -0.000000817 -0.000001957 40 1 0.000000542 -0.000000364 -0.000000940 41 1 -0.000001820 -0.000000034 -0.000000975 42 1 -0.000003266 0.000000496 0.000000073 43 1 -0.000002304 0.000000757 0.000001299 44 1 0.000000228 0.000000274 0.000000965 45 1 0.000000757 -0.000000060 0.000000200 46 1 -0.000001447 0.000000299 0.000000262 47 1 -0.000001468 0.000000641 0.000001337 48 1 -0.000001995 0.000000578 0.000000847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000301 RMS 0.000000051 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 90 DE= 5.50D-11 DEPred=-4.46D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 5.05D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 ITU= 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00244 0.00328 0.00362 0.00573 Eigenvalues --- 0.00796 0.00839 0.00960 0.01248 0.01609 Eigenvalues --- 0.01697 0.01826 0.01932 0.01980 0.02045 Eigenvalues --- 0.02057 0.02112 0.02121 0.02128 0.02146 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02235 0.02244 0.02262 0.02286 0.02360 Eigenvalues --- 0.02439 0.02518 0.03630 0.04477 0.04596 Eigenvalues --- 0.04975 0.05110 0.05388 0.05514 0.05577 Eigenvalues --- 0.05625 0.05914 0.06432 0.06968 0.07185 Eigenvalues --- 0.08270 0.08362 0.08839 0.09519 0.12448 Eigenvalues --- 0.14715 0.15241 0.15625 0.15712 0.15930 Eigenvalues --- 0.15988 0.15996 0.16001 0.16010 0.16034 Eigenvalues --- 0.16054 0.16066 0.16131 0.16485 0.18183 Eigenvalues --- 0.18555 0.19377 0.20273 0.22036 0.22245 Eigenvalues --- 0.22863 0.22913 0.23530 0.23774 0.23815 Eigenvalues --- 0.24177 0.24535 0.24869 0.24972 0.25141 Eigenvalues --- 0.25224 0.25441 0.25742 0.26326 0.26666 Eigenvalues --- 0.29010 0.29756 0.29915 0.30918 0.32732 Eigenvalues --- 0.33483 0.33623 0.34452 0.34517 0.34542 Eigenvalues --- 0.34649 0.34841 0.35094 0.35275 0.35393 Eigenvalues --- 0.35429 0.35465 0.35490 0.35520 0.35639 Eigenvalues --- 0.35802 0.35956 0.36385 0.36829 0.37572 Eigenvalues --- 0.39012 0.41326 0.41547 0.41940 0.42322 Eigenvalues --- 0.43134 0.45104 0.45284 0.45861 0.46053 Eigenvalues --- 0.46375 0.46699 0.46916 0.47101 0.47671 Eigenvalues --- 0.48003 0.48711 0.49043 0.50756 0.51786 Eigenvalues --- 0.52164 0.53337 0.54429 0.55423 0.58422 Eigenvalues --- 0.62710 0.67324 1.23227 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-3.28627305D-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= 1.63353346D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001704 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -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 0.000085 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.748140D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890921 8.120058 6.735566 2 9 0 -1.792281 10.948069 2.995958 3 9 0 2.395539 9.331942 -0.055779 4 8 0 1.184365 8.321254 4.471356 5 7 0 1.088253 11.290221 4.951495 6 7 0 2.380362 11.058416 5.302320 7 7 0 2.202649 12.983983 4.100518 8 7 0 -0.465263 7.306574 6.529039 9 7 0 3.545359 3.962383 12.095252 10 6 0 2.996075 12.105594 4.768806 11 6 0 1.008399 12.429736 4.233447 12 6 0 0.044447 10.326069 5.219841 13 6 0 0.057028 9.133083 4.227820 14 6 0 -1.258191 8.307034 4.409633 15 6 0 -1.273048 7.083614 3.494302 16 6 0 -1.414257 7.885438 5.841030 17 6 0 -2.157940 7.390903 8.100526 18 6 0 -0.863406 7.021898 7.818245 19 6 0 2.793416 4.484320 11.367635 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238776 6.213870 10.098966 22 6 0 0.646698 5.595320 10.963374 23 6 0 1.877527 5.119688 10.482012 24 6 0 2.200556 5.275775 9.125384 25 6 0 1.305183 5.895230 8.269614 26 6 0 0.174645 9.632800 2.797734 27 6 0 1.247087 9.243675 1.993661 28 6 0 1.349126 9.725637 0.697484 29 6 0 0.418745 10.595248 0.149053 30 6 0 -0.651653 10.995788 0.941803 31 6 0 -0.751194 10.512504 2.236063 32 1 0 4.063570 12.240977 4.877274 33 1 0 0.069773 12.810149 3.853188 34 1 0 1.018974 7.872682 5.320255 35 1 0 -2.098626 8.958665 4.150986 36 1 0 -2.715092 7.262443 9.017295 37 1 0 -1.179699 6.586967 10.490859 38 1 0 0.397449 5.479970 12.012703 39 1 0 3.150555 4.908536 8.751941 40 1 0 1.553063 6.010452 7.220100 41 1 0 1.996154 8.568483 2.387283 42 1 0 0.533569 10.950595 -0.868304 43 1 0 -1.405620 11.680479 0.570740 44 1 0 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6.232475 9.540813 5.020700 5.971503 18 C 2.547344 6.287453 8.829342 4.133202 5.499619 19 C 8.184518 11.527950 12.415802 8.054177 9.507614 20 C 3.979976 7.575135 9.565449 4.821159 6.289248 21 C 4.688270 8.676331 10.944443 6.175467 7.350292 22 C 6.063284 9.903548 11.766160 7.061593 8.292741 23 C 6.765809 10.172439 11.360302 6.845326 8.323764 24 C 6.302722 9.256755 10.039136 5.653986 7.404871 25 C 4.991036 7.933278 9.072598 4.508542 6.337420 26 C 5.214653 2.374453 3.628418 2.353868 2.867126 27 C 6.393066 3.625923 2.350944 2.644573 3.600327 28 C 7.550782 4.079922 1.348103 4.030080 4.540108 29 C 7.775771 3.621877 2.354912 4.943635 4.898436 30 C 6.844840 2.350077 3.612330 4.793938 4.380821 31 C 5.527003 1.360522 4.067947 3.680286 3.370754 32 H 8.294586 6.285058 5.964883 4.880453 3.124413 33 H 6.250661 2.769373 5.726005 4.666329 2.133955 34 H 4.165522 4.771112 5.738128 0.974269 3.438074 35 H 2.830380 2.320703 6.167149 3.359607 4.029041 36 H 2.443911 7.119825 10.617063 6.082138 6.871620 37 H 4.402371 8.692985 11.469472 6.695593 7.612408 38 H 6.755117 10.770176 12.824909 8.097162 9.170435 39 H 7.132956 9.697366 9.884963 5.816867 7.708591 40 H 4.943096 7.308540 8.042418 3.609895 5.765291 41 H 6.556840 4.514992 2.590546 2.250219 3.848029 42 H 8.806697 4.510223 2.597531 5.987399 5.856029 43 H 7.272399 2.562736 4.511869 5.762570 5.055958 44 H 3.719666 2.354845 6.374029 3.362200 2.057067 45 H 3.611620 3.923942 6.697459 2.600529 2.065956 46 H 4.260601 4.763986 5.509526 2.582266 5.225422 47 H 3.560736 4.512295 6.533368 3.917404 5.946629 48 H 4.658814 3.647506 4.815329 3.288235 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866080 6.726696 0.000000 9 N 9.892160 12.128805 7.632262 0.000000 10 C 1.326771 1.359301 6.173319 10.967699 0.000000 11 C 2.214789 1.323288 5.804155 11.829633 2.083874 12 C 2.449415 3.602114 3.330338 10.001208 3.475953 13 C 3.203020 4.410139 2.984046 10.039974 4.215031 14 C 4.648232 5.826389 2.474174 10.050813 5.714616 15 C 5.693450 6.874759 3.148311 10.340961 6.713423 16 C 4.975654 6.488956 1.307299 8.894012 6.197613 17 C 6.471228 8.142318 2.311242 7.761457 7.739027 18 C 5.757203 7.666070 1.378988 6.862262 7.073799 19 C 8.954183 11.198404 6.480441 1.169301 10.083126 20 C 6.252329 8.352135 2.458020 5.398700 7.561387 21 C 7.303240 9.368903 3.740277 4.834670 8.578302 22 C 8.055963 10.203534 4.881411 3.514238 9.288483 23 C 7.896236 10.132931 5.088922 2.592984 9.093666 24 C 6.934485 9.201399 4.239309 3.514771 8.139966 25 C 6.051391 8.272679 2.855865 4.836300 7.326895 26 C 3.629121 4.128011 4.443360 11.399964 4.237959 27 C 3.940154 4.397936 5.220552 11.628252 4.353271 28 C 4.903494 4.788106 6.568935 12.959462 4.995227 29 C 5.533410 4.949994 7.231948 14.017214 5.501444 30 C 5.311416 4.698664 6.697929 13.837743 5.402179 31 C 4.416627 4.278970 5.365575 12.592382 4.795284 32 H 2.100548 2.149055 6.898332 10.995584 1.081499 33 H 3.241508 2.154194 6.142945 12.581506 3.146108 34 H 3.464476 5.386486 1.996145 8.220320 4.704314 35 H 5.078962 5.891239 3.324518 10.951200 6.020036 36 H 7.360305 9.005269 3.354861 7.717349 8.609483 37 H 7.719379 9.653939 4.089531 5.638146 8.979656 38 H 8.948756 11.053126 5.843913 3.495601 10.155086 39 H 7.093243 9.367342 4.875040 3.496971 8.227203 40 H 5.462989 7.667065 2.496224 5.650747 6.726209 41 H 3.852898 4.740723 4.980475 10.856374 4.379800 42 H 6.441962 5.622249 8.306458 15.031959 6.258991 43 H 6.091672 5.213258 7.450949 14.727375 6.097491 44 H 3.298613 3.921288 3.823436 10.734036 4.121203 45 H 2.632521 4.225006 2.736143 9.026218 3.836203 46 H 5.626652 7.055380 2.955859 9.605115 6.694591 47 H 6.660386 7.841776 3.453148 10.520257 7.714925 48 H 5.889596 6.772060 4.155992 11.298817 6.748021 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431190 1.551606 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859382 3.902152 2.550975 1.528008 0.000000 16 C 5.394834 2.910391 2.514706 1.500332 2.483947 17 C 7.097172 4.665196 4.789481 3.907881 4.700507 18 C 6.752714 4.300400 4.265612 3.664159 4.343742 19 C 10.826475 8.915056 8.948507 8.913050 9.234817 20 C 7.606430 5.292342 5.288228 4.924284 5.460377 21 C 8.636941 6.387194 6.563509 6.147280 6.741496 22 C 9.598541 7.465311 7.630935 7.343945 7.854138 23 C 9.655918 7.626075 7.650913 7.540934 7.912725 24 C 8.748225 6.738511 6.592395 6.587091 6.858811 25 C 7.686253 5.524753 5.327070 5.223709 5.555460 26 C 3.252579 2.522732 1.519439 2.531579 3.013199 27 C 3.901871 3.609177 2.533760 3.604252 3.642645 28 C 4.464446 4.744936 3.805773 4.752955 4.655992 29 C 4.516117 5.091704 4.348000 5.118650 5.136577 30 C 3.955617 4.385737 3.843150 4.429800 4.712375 31 C 3.280471 3.093661 2.554041 3.137763 3.689551 32 H 3.127973 4.465151 5.112061 6.634435 7.549204 33 H 1.081818 2.835319 3.696123 4.727702 5.892806 34 H 4.684870 2.641759 1.925451 2.490657 3.034814 35 H 4.659264 2.757718 2.164063 1.094464 2.151425 36 H 7.965582 5.605489 5.841490 4.944115 5.710948 37 H 8.836341 6.577465 6.872980 6.320293 7.014783 38 H 10.449369 8.351781 8.606132 8.278895 8.827536 39 H 9.031836 7.174489 6.919853 7.059919 7.207079 40 H 7.100984 4.990141 4.576318 4.590878 4.797932 41 H 4.392410 3.862856 2.732501 3.840445 3.757393 42 H 5.333028 6.139608 5.431475 6.168909 6.103256 43 H 4.450202 5.054825 4.690714 5.112628 5.449399 44 H 2.654830 1.091862 2.191284 2.684094 4.146063 45 H 3.293333 1.092533 2.170736 2.847182 4.224128 46 H 6.175632 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800592 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485134 3.715271 1.403666 26 C 3.852211 6.211816 5.753250 10.334796 6.777227 27 C 4.871325 7.233310 6.581508 10.626099 7.424088 28 C 6.121983 8.517953 7.931628 11.975370 8.805235 29 C 6.565179 8.951707 8.557409 12.993810 9.577490 30 C 5.853056 8.155452 7.944941 12.765801 9.093025 31 C 4.509647 6.790822 6.584655 11.501690 7.752111 32 H 7.064427 8.521723 7.756493 10.193321 8.079550 33 H 5.514221 7.236768 7.077877 11.541428 8.081067 34 H 2.488369 4.249094 3.241472 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601949 2.938323 37 H 4.833420 2.704988 2.726183 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896321 4.631411 2.673830 3.409633 40 H 3.771259 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161308 6.329641 9.897613 6.990266 42 H 7.629179 10.017761 9.635473 14.022761 10.651787 43 H 6.494487 8.698512 8.632652 13.637798 9.852159 44 H 3.084739 4.701771 4.655390 9.624147 5.808390 45 H 2.638944 3.937063 3.487873 7.937743 4.365931 46 H 2.766976 4.825596 4.180552 8.536393 5.059799 47 H 2.708564 4.544184 4.408536 9.406408 5.572398 48 H 3.437493 5.731140 5.398192 10.209319 6.506414 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121500 9.072823 7.945258 6.722277 27 C 8.779719 9.701893 9.458162 8.216739 7.113582 28 C 10.160797 11.087895 10.827324 9.568474 8.485935 29 C 10.891720 11.916408 11.784729 10.585186 9.424407 30 C 10.338802 11.457864 11.486552 10.383864 9.140115 31 C 8.975861 10.114286 10.197467 9.143244 7.870937 32 H 9.061029 9.637447 9.322265 8.368470 7.706177 33 H 9.089325 10.146002 10.312733 9.439442 8.297419 34 H 5.212453 6.096701 5.912684 4.755951 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799597 7.502380 6.498118 42 H 11.971386 12.987701 12.831032 11.612762 10.471564 43 H 11.046828 12.216710 12.331112 11.278593 10.004509 44 H 6.798336 7.973088 8.295012 7.509531 6.250693 45 H 5.389904 6.443342 6.649799 5.852742 4.671708 46 H 6.402902 7.386540 7.277225 6.131808 4.910133 47 H 6.747116 7.899004 8.071528 7.124620 5.824906 48 H 7.806617 8.904869 8.910318 7.801065 6.525426 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123554 5.023108 5.582632 6.192677 6.266718 33 H 3.349706 4.190900 4.594499 4.329917 3.505499 34 H 3.189673 3.605258 4.991237 5.874859 5.631662 35 H 2.730112 3.991125 4.939829 5.003102 4.067241 36 H 7.256177 8.303949 9.581463 9.978689 9.132864 37 H 8.384242 9.227663 10.590391 11.205993 10.530954 38 H 10.109959 10.736319 12.122934 12.919470 12.413286 39 H 8.162553 8.251725 9.556352 10.668231 10.607057 40 H 5.880371 6.153294 7.509242 8.503337 8.314527 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886484 4.169335 5.142517 5.207103 4.245518 45 H 3.452359 4.429750 5.663904 6.125356 5.460620 46 H 3.366954 3.676536 4.786204 5.527838 5.329525 47 H 4.011891 4.693169 5.619034 5.980390 5.465025 48 H 2.673081 3.129208 3.896201 4.276420 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757219 0.000000 33 H 2.927157 4.162106 0.000000 34 H 4.428814 5.343014 5.237542 0.000000 35 H 2.810146 7.019525 4.429962 3.502281 0.000000 36 H 7.772059 9.374210 8.074683 5.289966 5.190199 37 H 9.150689 9.537925 9.184108 5.763885 6.831059 38 H 11.055698 10.491234 10.973448 7.134439 8.952000 39 H 9.438473 8.343340 9.794104 5.010616 8.070082 40 H 7.100613 7.114135 7.731244 2.713405 5.607696 41 H 3.368977 4.895046 4.883805 3.168808 4.475501 42 H 3.388161 6.865687 5.095639 6.928739 6.007454 43 H 2.136758 6.983726 3.771923 6.552546 4.550460 44 H 2.965233 5.171316 2.556055 3.554724 2.462534 45 H 4.145812 4.707150 3.725301 2.417710 3.245383 46 H 4.338607 7.418165 6.386862 2.590282 3.061165 47 H 4.487547 8.573831 6.703905 3.866605 2.511860 48 H 3.169498 7.583620 5.752464 3.683028 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926387 10.234426 7.432141 5.485980 42 H 11.039988 12.288495 13.995235 11.657796 9.532401 43 H 9.621748 11.153638 13.138336 11.556382 9.225887 44 H 5.560149 6.821093 8.793612 8.039176 5.806134 45 H 4.832509 5.591483 7.306735 6.366941 4.284132 46 H 5.849701 6.833033 8.404943 6.367747 4.052716 47 H 5.452449 6.920024 8.816345 7.554668 5.195015 48 H 6.739088 8.085733 9.890800 8.069283 5.696023 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632113 6.216056 4.705944 0.000000 45 H 4.472213 7.182799 6.133118 1.771176 0.000000 46 H 3.471084 6.488719 6.182405 4.678388 4.365540 47 H 4.830410 6.896398 6.073999 4.789834 4.920345 48 H 3.436943 5.176186 4.688483 4.427336 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8172151782 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000004 0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 626. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 2440 2168. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000803 0.000000523 0.000001936 2 9 -0.000000970 0.000000722 0.000001415 3 9 -0.000002988 0.000000020 -0.000001237 4 8 -0.000000600 -0.000000005 -0.000000696 5 7 0.000000520 -0.000000086 -0.000000200 6 7 0.000000314 -0.000000365 -0.000000928 7 7 0.000000227 -0.000000092 -0.000000608 8 7 0.000000385 0.000000073 0.000000369 9 7 0.000003023 -0.000001214 -0.000002347 10 6 0.000000113 -0.000000519 -0.000001396 11 6 -0.000000053 -0.000000250 -0.000000350 12 6 0.000000194 -0.000000084 0.000000284 13 6 -0.000000544 0.000000305 0.000000309 14 6 -0.000000783 0.000000180 0.000000927 15 6 -0.000001448 0.000000594 0.000000862 16 6 0.000000095 0.000000255 0.000000961 17 6 0.000001310 0.000000159 0.000001419 18 6 0.000001057 0.000000131 0.000000639 19 6 0.000002744 -0.000000847 -0.000001720 20 6 0.000001528 -0.000000206 -0.000000016 21 6 0.000002275 -0.000000249 0.000000170 22 6 0.000002729 -0.000000557 -0.000000389 23 6 0.000002273 -0.000000749 -0.000001218 24 6 0.000001614 -0.000000706 -0.000001388 25 6 0.000001161 -0.000000409 -0.000000817 26 6 -0.000001392 0.000000225 0.000000385 27 6 -0.000001825 0.000000163 -0.000000480 28 6 -0.000002793 0.000000298 -0.000000413 29 6 -0.000002681 0.000000404 0.000000091 30 6 -0.000002204 0.000000574 0.000000809 31 6 -0.000001549 0.000000489 0.000000755 32 1 0.000000316 -0.000000686 -0.000001869 33 1 -0.000000174 0.000000290 0.000000571 34 1 -0.000000388 -0.000000026 -0.000000492 35 1 -0.000000622 0.000000505 0.000001530 36 1 0.000001850 0.000000285 0.000001684 37 1 0.000002614 -0.000000149 0.000000742 38 1 0.000003281 -0.000000553 -0.000000303 39 1 0.000001252 -0.000000819 -0.000001989 40 1 0.000000581 -0.000000404 -0.000000921 41 1 -0.000001804 -0.000000105 -0.000000993 42 1 -0.000003311 0.000000481 0.000000099 43 1 -0.000002276 0.000000727 0.000001291 44 1 0.000000359 0.000000256 0.000000902 45 1 0.000000707 -0.000000005 0.000000215 46 1 -0.000001433 0.000000273 0.000000278 47 1 -0.000001459 0.000000633 0.000001308 48 1 -0.000002025 0.000000520 0.000000817 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000367 RMS 0.000000064 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 91 DE= -6.14D-11 DEPred=-6.75D-12 R= 9.10D+00 Trust test= 9.10D+00 RLast= 6.36D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 ITU= 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00248 0.00307 0.00364 0.00564 Eigenvalues --- 0.00796 0.00848 0.00963 0.01253 0.01613 Eigenvalues --- 0.01697 0.01826 0.01931 0.02017 0.02045 Eigenvalues --- 0.02082 0.02119 0.02124 0.02128 0.02151 Eigenvalues --- 0.02174 0.02186 0.02207 0.02216 0.02227 Eigenvalues --- 0.02236 0.02244 0.02262 0.02287 0.02399 Eigenvalues --- 0.02440 0.02524 0.03665 0.04494 0.04595 Eigenvalues --- 0.04960 0.05105 0.05389 0.05524 0.05594 Eigenvalues --- 0.05641 0.05918 0.06451 0.06981 0.07179 Eigenvalues --- 0.08324 0.08362 0.08832 0.09550 0.12460 Eigenvalues --- 0.14658 0.15312 0.15674 0.15777 0.15925 Eigenvalues --- 0.15993 0.15997 0.16002 0.16010 0.16035 Eigenvalues --- 0.16055 0.16084 0.16128 0.16602 0.18360 Eigenvalues --- 0.18441 0.19335 0.20237 0.22035 0.22279 Eigenvalues --- 0.22873 0.22921 0.23540 0.23772 0.23822 Eigenvalues --- 0.24285 0.24544 0.24958 0.24973 0.25223 Eigenvalues --- 0.25342 0.25431 0.25762 0.26315 0.26964 Eigenvalues --- 0.29222 0.29740 0.30243 0.31022 0.32775 Eigenvalues --- 0.33499 0.33637 0.34454 0.34516 0.34543 Eigenvalues --- 0.34651 0.34876 0.35111 0.35273 0.35394 Eigenvalues --- 0.35432 0.35466 0.35491 0.35520 0.35628 Eigenvalues --- 0.35801 0.35958 0.36370 0.36822 0.37652 Eigenvalues --- 0.38894 0.41276 0.41545 0.41950 0.42325 Eigenvalues --- 0.43174 0.45134 0.45325 0.45891 0.46058 Eigenvalues --- 0.46333 0.46699 0.46913 0.47099 0.47677 Eigenvalues --- 0.48003 0.48750 0.49122 0.50816 0.51684 Eigenvalues --- 0.52514 0.53330 0.54442 0.55481 0.58419 Eigenvalues --- 0.62727 0.67302 1.23231 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-4.68659973D-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= 1.78840044D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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2.65254 R35 2.61430 0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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-0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-7.343575D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120040 6.735564 2 9 0 -1.792286 10.948075 2.995955 3 9 0 2.395532 9.331941 -0.055781 4 8 0 1.184358 8.321254 4.471352 5 7 0 1.088262 11.290213 4.951494 6 7 0 2.380364 11.058404 5.302340 7 7 0 2.202679 12.983963 4.100522 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545371 3.962401 12.095254 10 6 0 2.996090 12.105574 4.768828 11 6 0 1.008425 12.429724 4.233436 12 6 0 0.044445 10.326072 5.219836 13 6 0 0.057021 9.133085 4.227817 14 6 0 -1.258198 8.307036 4.409634 15 6 0 -1.273059 7.083619 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157947 7.390885 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793425 4.484337 11.367638 20 6 0 0.071501 6.373065 8.738635 21 6 0 -0.238782 6.213855 10.098963 22 6 0 0.646695 5.595309 10.963372 23 6 0 1.877533 5.119699 10.482014 24 6 0 2.200569 5.275802 9.125390 25 6 0 1.305194 5.895252 8.269619 26 6 0 0.174638 9.632801 2.797731 27 6 0 1.247080 9.243676 1.993658 28 6 0 1.349120 9.725638 0.697482 29 6 0 0.418740 10.595250 0.149050 30 6 0 -0.651658 10.995791 0.941800 31 6 0 -0.751200 10.512508 2.236059 32 1 0 4.063584 12.240952 4.877312 33 1 0 0.069805 12.810141 3.853163 34 1 0 1.018966 7.872687 5.320252 35 1 0 -2.098633 8.958668 4.150991 36 1 0 -2.715101 7.262417 9.017289 37 1 0 -1.179713 6.586934 10.490853 38 1 0 0.397439 5.479947 12.012697 39 1 0 3.150576 4.908579 8.751949 40 1 0 1.553080 6.010486 7.220108 41 1 0 1.996145 8.568482 2.387280 42 1 0 0.533564 10.950596 -0.868307 43 1 0 -1.405623 11.680483 0.570737 44 1 0 -0.909609 10.855333 5.177137 45 1 0 0.183258 9.948508 6.235615 46 1 0 -0.412628 6.443315 3.702533 47 1 0 -2.183889 6.499852 3.644638 48 1 0 -1.230631 7.386449 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815545 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666381 4.235256 4.794097 0.000000 5 N 5.391369 3.498392 5.533226 3.009068 0.000000 6 N 6.202792 4.768920 5.629420 3.100477 1.358807 7 N 7.519710 4.617863 5.536182 4.786998 2.198833 8 N 2.566753 5.244443 7.459633 2.825757 4.557569 9 N 9.350839 12.652568 13.334232 9.093837 10.524615 10 C 7.376281 5.235593 5.597371 4.206179 2.082784 11 C 6.327636 3.401562 5.469708 4.119111 1.349246 12 C 3.972458 2.950614 5.860721 2.424649 1.446074 13 C 4.000683 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042832 5.860043 2.443376 3.833905 15 C 3.767952 3.930899 5.578226 2.919806 5.039314 16 C 1.742348 4.197275 7.167935 2.969643 4.318148 17 C 1.712320 6.232489 9.540816 5.020704 5.971517 18 C 2.547344 6.287463 8.829343 4.133204 5.499620 19 C 8.184517 11.527955 12.415800 8.054179 9.507599 20 C 3.979975 7.575143 9.565449 4.821161 6.289243 21 C 4.688270 8.676344 10.944446 6.175473 7.350299 22 C 6.063283 9.903558 11.766163 7.061599 8.292743 23 C 6.765808 10.172445 11.360301 6.845328 8.323752 24 C 6.302722 9.256757 10.039132 5.653984 7.404848 25 C 4.991037 7.933280 9.072593 4.508538 6.337398 26 C 5.214659 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644572 3.600323 28 C 7.550788 4.079922 1.348103 4.030078 4.540106 29 C 7.775779 3.621877 2.354912 4.943634 4.898438 30 C 6.844851 2.350077 3.612330 4.793937 4.380828 31 C 5.527014 1.360522 4.067947 3.680286 3.370761 32 H 8.294593 6.285082 5.964910 4.880449 3.124412 33 H 6.250698 2.769383 5.725969 4.666314 2.133955 34 H 4.165521 4.771112 5.738126 0.974269 3.438062 35 H 2.830379 2.320711 6.167154 3.359606 4.029045 36 H 2.443911 7.119841 10.617067 6.082143 6.871638 37 H 4.402370 8.693003 11.469478 6.695603 7.612427 38 H 6.755116 10.770189 12.824914 8.097170 9.170443 39 H 7.132956 9.697364 9.884955 5.816861 7.708557 40 H 4.943098 7.308538 8.042410 3.609885 5.765257 41 H 6.556842 4.514993 2.590546 2.250217 3.848021 42 H 8.806706 4.510222 2.597531 5.987398 5.856032 43 H 7.272412 2.562735 4.511868 5.762570 5.055967 44 H 3.719698 2.354841 6.374019 3.362200 2.057067 45 H 3.611629 3.923940 6.697460 2.600534 2.065955 46 H 4.260594 4.763987 5.509524 2.582267 5.225418 47 H 3.560722 4.512298 6.533371 3.917404 5.946630 48 H 4.658807 3.647505 4.815335 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866063 6.726686 0.000000 9 N 9.892127 12.128773 7.632263 0.000000 10 C 1.326771 1.359301 6.173303 10.967657 0.000000 11 C 2.214789 1.323288 5.804151 11.829617 2.083874 12 C 2.449415 3.602114 3.330338 10.001207 3.475952 13 C 3.203025 4.410138 2.984047 10.039975 4.215034 14 C 4.648233 5.826393 2.474176 10.050815 5.714619 15 C 5.693454 6.874760 3.148317 10.340970 6.713426 16 C 4.975649 6.488959 1.307299 8.894013 6.197610 17 C 6.471227 8.142333 2.311242 7.761457 7.739030 18 C 5.757190 7.666069 1.378989 6.862262 7.073787 19 C 8.954151 11.198375 6.480441 1.169301 10.083087 20 C 6.252308 8.352124 2.458021 5.398700 7.561365 21 C 7.303229 9.368905 3.740278 4.834670 8.578292 22 C 8.055947 10.203529 4.881412 3.514238 9.288465 23 C 7.896206 10.132907 5.088923 2.592984 9.093631 24 C 6.934444 9.201361 4.239309 3.514770 8.139918 25 C 6.051352 8.272646 2.855866 4.836300 7.326852 26 C 3.629137 4.128014 4.443361 11.399965 4.237974 27 C 3.940171 4.397930 5.220552 11.628252 4.353282 28 C 4.903514 4.788103 6.568936 12.959461 4.995244 29 C 5.533433 4.950002 7.231950 14.017214 5.501468 30 C 5.311439 4.698680 6.697932 13.837744 5.402206 31 C 4.416647 4.278985 5.365578 12.592384 4.795306 32 H 2.100548 2.149055 6.898311 10.995528 1.081499 33 H 3.241508 2.154194 6.142948 12.581499 3.146108 34 H 3.464465 5.386470 1.996142 8.220323 4.704299 35 H 5.078967 5.891250 3.324517 10.951200 6.020045 36 H 7.360307 9.005290 3.354861 7.717349 8.609489 37 H 7.719381 9.653957 4.089533 5.638146 8.979660 38 H 8.948746 11.053129 5.843913 3.495602 10.155076 39 H 7.093191 9.367289 4.875040 3.496971 8.227142 40 H 5.462939 7.667019 2.496225 5.650745 6.726155 41 H 3.852910 4.740710 4.980474 10.856373 4.379804 42 H 6.441986 5.622259 8.306460 15.031958 6.259017 43 H 6.091695 5.213281 7.450953 14.727377 6.097520 44 H 3.298611 3.921289 3.823446 10.734044 4.121202 45 H 2.632516 4.225005 2.736140 9.026220 3.836199 46 H 5.626653 7.055374 2.955866 9.605126 6.694589 47 H 6.660388 7.841780 3.453153 10.520265 7.714928 48 H 5.889606 6.772064 4.155998 11.298826 6.748031 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394841 2.910396 2.514707 1.500333 2.483947 17 C 7.097194 4.665212 4.789488 3.907882 4.700502 18 C 6.752720 4.300408 4.265616 3.664161 4.343744 19 C 10.826460 8.915056 8.948508 8.913052 9.234825 20 C 7.606428 5.292347 5.288231 4.924285 5.460381 21 C 8.636953 6.387207 6.563516 6.147282 6.741496 22 C 9.598547 7.465321 7.630941 7.343947 7.854141 23 C 9.655907 7.626076 7.650915 7.540936 7.912733 24 C 8.748200 6.738504 6.592392 6.587093 6.858823 25 C 7.686232 5.524746 5.327067 5.223711 5.555471 26 C 3.252572 2.522730 1.519439 2.531580 3.013199 27 C 3.901853 3.609174 2.533759 3.604254 3.642647 28 C 4.464429 4.744933 3.805773 4.752958 4.655994 29 C 4.516108 5.091702 4.348001 5.118654 5.136579 30 C 3.955617 4.385736 3.843151 4.429804 4.712376 31 C 3.280474 3.093660 2.554042 3.137766 3.689551 32 H 3.127972 4.465150 5.112067 6.634439 7.549210 33 H 1.081818 2.835320 3.696116 4.727706 5.892803 34 H 4.684855 2.641755 1.925449 2.490654 3.034816 35 H 4.659274 2.757717 2.164063 1.094464 2.151424 36 H 7.965611 5.605508 5.841498 4.944116 5.710941 37 H 8.836368 6.577487 6.872991 6.320295 7.014781 38 H 10.449383 8.351796 8.606141 8.278897 8.827537 39 H 9.031798 7.174475 6.919847 7.059921 7.207094 40 H 7.100949 4.990125 4.576310 4.590881 4.797949 41 H 4.392388 3.862853 2.732500 3.840445 3.757394 42 H 5.333019 6.139606 5.431476 6.168913 6.103258 43 H 4.450209 5.054825 4.690715 5.112632 5.449400 44 H 2.654832 1.091861 2.191283 2.684100 4.146066 45 H 3.293334 1.092533 2.170737 2.847179 4.224127 46 H 6.175624 4.193676 2.780531 2.165280 1.092561 47 H 6.760247 4.699647 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211822 5.753253 10.334797 6.777230 27 C 4.871326 7.233314 6.581510 10.626099 7.424089 28 C 6.121986 8.517958 7.931631 11.975370 8.805236 29 C 6.565183 8.951714 8.557413 12.993810 9.577493 30 C 5.853061 8.155462 7.944947 12.765803 9.093029 31 C 4.509653 6.790832 6.584661 11.501693 7.752116 32 H 7.064422 8.521719 7.756475 10.193268 8.079519 33 H 5.514234 7.236800 7.077892 11.541423 8.081075 34 H 2.488366 4.249095 3.241473 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833422 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771260 4.056150 2.687030 4.590163 2.152315 41 H 4.901614 7.161310 6.329641 9.897612 6.990266 42 H 7.629184 10.017769 9.635477 14.022762 10.651790 43 H 6.494494 8.698524 8.632659 13.637801 9.852164 44 H 3.084755 4.701801 4.655409 9.624155 5.808405 45 H 2.638944 3.937075 3.487878 7.937746 4.365935 46 H 2.766976 4.825592 4.180555 8.536405 5.059806 47 H 2.708563 4.544174 4.408536 9.406417 5.572402 48 H 3.437494 5.731136 5.398194 10.209329 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072675 9.121505 9.072824 7.945256 6.722275 27 C 8.779724 9.701897 9.458163 8.216736 7.113578 28 C 10.160802 11.087899 10.827325 9.568470 8.485931 29 C 10.891727 11.916414 11.784731 10.585183 9.424405 30 C 10.338811 11.457872 11.486555 10.383863 9.140114 31 C 8.975870 10.114294 10.197470 9.143243 7.870936 32 H 9.061009 9.637418 9.322218 8.368411 7.706125 33 H 9.089347 10.146017 10.312732 9.439427 8.297406 34 H 5.212459 6.096707 5.912687 4.755951 3.562434 35 H 6.809655 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227074 5.275315 5.303031 4.311719 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367151 9.176608 8.799596 7.502376 6.498113 42 H 11.971393 12.987707 12.831033 11.612759 10.471562 43 H 11.046838 12.216719 12.331116 11.278592 10.004509 44 H 6.798360 7.973108 8.295022 7.509532 6.250696 45 H 5.389917 6.443353 6.649802 5.852736 4.671701 46 H 6.402904 7.386546 7.277236 6.131823 4.910148 47 H 6.747113 7.899004 8.071535 7.124634 5.824919 48 H 7.806619 8.904873 8.910326 7.801077 6.525437 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123574 5.023128 5.582661 6.192712 6.266753 33 H 3.349689 4.190871 4.594467 4.329890 3.505483 34 H 3.189671 3.605257 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003109 4.067249 36 H 7.256184 8.303954 9.581468 9.978697 9.132875 37 H 8.384252 9.227671 10.590400 11.206004 10.530967 38 H 10.109967 10.736326 12.122940 12.919478 12.413296 39 H 8.162548 8.251718 9.556345 10.668225 10.607052 40 H 5.880364 6.153286 7.509234 8.503331 8.314522 41 H 2.149218 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886477 4.169326 5.142507 5.207093 4.245509 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366952 3.676534 4.786202 5.527837 5.329523 47 H 4.011891 4.693171 5.619037 5.980393 5.465028 48 H 2.673081 3.129212 3.896205 4.276423 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757246 0.000000 33 H 2.927147 4.162106 0.000000 34 H 4.428813 5.342999 5.237529 0.000000 35 H 2.810153 7.019533 4.429974 3.502278 0.000000 36 H 7.772070 9.374209 8.074722 5.289968 5.190198 37 H 9.150703 9.537921 9.184145 5.763893 6.831060 38 H 11.055709 10.491212 10.973472 7.134446 8.952000 39 H 9.438468 8.343266 9.794076 5.010612 8.070082 40 H 7.100609 7.114073 7.731218 2.713397 5.607697 41 H 3.368978 4.895059 4.883776 3.168807 4.475504 42 H 3.388161 6.865727 5.095612 6.928738 6.007462 43 H 2.136758 6.983763 3.771915 6.552545 4.550468 44 H 2.965225 5.171314 2.556058 3.554724 2.462537 45 H 4.145811 4.707145 3.725304 2.417711 3.245375 46 H 4.338606 7.418165 6.386854 2.590286 3.061165 47 H 4.487550 8.573835 6.703907 3.866606 2.511860 48 H 3.169498 7.583634 5.752456 3.683031 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797349 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926394 10.234431 7.432134 5.485971 42 H 11.039996 12.288506 13.995243 11.657789 9.532396 43 H 9.621761 11.153653 13.138346 11.556377 9.225883 44 H 5.560181 6.821126 8.793636 8.039171 5.806127 45 H 4.832523 5.591505 7.306750 6.366930 4.284117 46 H 5.849696 6.833032 8.404946 6.367765 4.052737 47 H 5.452437 6.920015 8.816341 7.554686 5.195036 48 H 6.739082 8.085731 9.890802 8.069299 5.696039 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632106 6.216045 4.705935 0.000000 45 H 4.472216 7.182799 6.133117 1.771176 0.000000 46 H 3.471082 6.488717 6.182403 4.678392 4.365542 47 H 4.830411 6.896402 6.074002 4.789839 4.920343 48 H 3.436948 5.176188 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8166134348 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000000 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2281 1336. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 911. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2272 2073. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.40D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000611 0.000000514 0.000001786 2 9 -0.000000983 0.000000553 0.000001462 3 9 -0.000003135 0.000000061 -0.000001134 4 8 -0.000000624 -0.000000111 -0.000000431 5 7 0.000000100 -0.000000003 -0.000000182 6 7 0.000000423 -0.000000399 -0.000001058 7 7 -0.000000098 -0.000000302 -0.000000852 8 7 0.000000482 0.000000031 0.000000443 9 7 0.000003104 -0.000001167 -0.000002224 10 6 0.000000401 -0.000000437 -0.000001182 11 6 0.000000087 0.000000056 0.000000039 12 6 0.000000122 0.000000018 0.000000312 13 6 -0.000000552 0.000000201 0.000000149 14 6 -0.000000733 0.000000440 0.000000921 15 6 -0.000001397 0.000000457 0.000000820 16 6 -0.000000016 0.000000415 0.000001003 17 6 0.000001380 0.000000317 0.000001366 18 6 0.000001160 -0.000000035 0.000000509 19 6 0.000002689 -0.000001019 -0.000001858 20 6 0.000001536 -0.000000248 -0.000000013 21 6 0.000002308 -0.000000265 0.000000118 22 6 0.000002692 -0.000000513 -0.000000419 23 6 0.000002334 -0.000000691 -0.000001194 24 6 0.000001540 -0.000000652 -0.000001382 25 6 0.000001147 -0.000000442 -0.000000786 26 6 -0.000001342 0.000000244 0.000000084 27 6 -0.000001975 0.000000099 -0.000000455 28 6 -0.000002535 0.000000155 -0.000000484 29 6 -0.000002780 0.000000444 0.000000134 30 6 -0.000002223 0.000000557 0.000000782 31 6 -0.000001562 0.000000457 0.000000842 32 1 0.000000416 -0.000000657 -0.000001926 33 1 -0.000000051 0.000000136 0.000000521 34 1 -0.000000052 -0.000000236 -0.000000406 35 1 -0.000000734 0.000000618 0.000001453 36 1 0.000001881 0.000000291 0.000001713 37 1 0.000002611 -0.000000102 0.000000722 38 1 0.000003307 -0.000000558 -0.000000289 39 1 0.000001249 -0.000000815 -0.000001955 40 1 0.000000538 -0.000000360 -0.000000941 41 1 -0.000001817 -0.000000050 -0.000000983 42 1 -0.000003271 0.000000502 0.000000074 43 1 -0.000002300 0.000000759 0.000001299 44 1 0.000000229 0.000000286 0.000000970 45 1 0.000000758 -0.000000040 0.000000191 46 1 -0.000001451 0.000000282 0.000000255 47 1 -0.000001471 0.000000636 0.000001335 48 1 -0.000002004 0.000000573 0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000346 RMS 0.000000046 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 92 DE= 5.91D-12 DEPred=-7.34D-12 R=-8.05D-01 Trust test=-8.05D-01 RLast= 5.65D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 ITU= -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00261 0.00320 0.00361 0.00570 Eigenvalues --- 0.00797 0.00842 0.00963 0.01255 0.01609 Eigenvalues --- 0.01697 0.01826 0.01932 0.01950 0.02045 Eigenvalues --- 0.02053 0.02113 0.02122 0.02128 0.02144 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02235 0.02244 0.02262 0.02287 0.02354 Eigenvalues --- 0.02440 0.02517 0.03636 0.04486 0.04595 Eigenvalues --- 0.04978 0.05104 0.05387 0.05484 0.05585 Eigenvalues --- 0.05622 0.05908 0.06488 0.06992 0.07202 Eigenvalues --- 0.08237 0.08372 0.08765 0.09520 0.12431 Eigenvalues --- 0.14696 0.15135 0.15649 0.15725 0.15930 Eigenvalues --- 0.15988 0.15997 0.16001 0.16010 0.16034 Eigenvalues --- 0.16056 0.16071 0.16129 0.16494 0.18136 Eigenvalues --- 0.18547 0.19389 0.20265 0.22036 0.22243 Eigenvalues --- 0.22861 0.22906 0.23521 0.23772 0.23819 Eigenvalues --- 0.24202 0.24530 0.24901 0.24971 0.25164 Eigenvalues --- 0.25242 0.25452 0.25750 0.26318 0.26741 Eigenvalues --- 0.28982 0.29757 0.29937 0.30917 0.32752 Eigenvalues --- 0.33497 0.33647 0.34451 0.34517 0.34541 Eigenvalues --- 0.34648 0.34847 0.35097 0.35272 0.35394 Eigenvalues --- 0.35429 0.35465 0.35490 0.35520 0.35621 Eigenvalues --- 0.35806 0.35956 0.36383 0.36849 0.37506 Eigenvalues --- 0.38981 0.41303 0.41540 0.41940 0.42323 Eigenvalues --- 0.43134 0.45079 0.45253 0.45876 0.45998 Eigenvalues --- 0.46369 0.46699 0.46915 0.47098 0.47672 Eigenvalues --- 0.48005 0.48713 0.48978 0.50770 0.51816 Eigenvalues --- 0.52179 0.53344 0.54441 0.55482 0.58429 Eigenvalues --- 0.62735 0.67307 1.23230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.59759994D-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= 1.71212273D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001517 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 -0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 -0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 -0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 -0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00000 0.00000 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95884 D8 0.01022 -0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00001 -0.00001 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01255 D11 -3.13623 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0.00000 3.13824 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D88 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D89 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D90 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13627 0.00000 0.00000 0.00000 0.00000 -3.13626 D93 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D94 0.00237 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D95 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D96 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D97 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D99 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.12453 0.00000 0.00000 -0.00000 -0.00000 -3.12453 D102 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D103 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000081 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-4.834231D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890922 8.120054 6.735566 2 9 0 -1.792284 10.948068 2.995957 3 9 0 2.395540 9.331944 -0.055777 4 8 0 1.184364 8.321256 4.471356 5 7 0 1.088253 11.290221 4.951495 6 7 0 2.380360 11.058415 5.302325 7 7 0 2.202654 12.983978 4.100516 8 7 0 -0.465263 7.306575 6.529040 9 7 0 3.545361 3.962384 12.095252 10 6 0 2.996076 12.105591 4.768810 11 6 0 1.008403 12.429734 4.233442 12 6 0 0.044445 10.326071 5.219840 13 6 0 0.057026 9.133084 4.227820 14 6 0 -1.258192 8.307034 4.409634 15 6 0 -1.273049 7.083615 3.494302 16 6 0 -1.414258 7.885437 5.841030 17 6 0 -2.157941 7.390899 8.100525 18 6 0 -0.863406 7.021897 7.818245 19 6 0 2.793417 4.484322 11.367635 20 6 0 0.071501 6.373063 8.738634 21 6 0 -0.238775 6.213871 10.098966 22 6 0 0.646700 5.595320 10.963374 23 6 0 1.877528 5.119689 10.482012 24 6 0 2.200557 5.275776 9.125384 25 6 0 1.305183 5.895230 8.269614 26 6 0 0.174644 9.632800 2.797734 27 6 0 1.247087 9.243677 1.993662 28 6 0 1.349126 9.725639 0.697486 29 6 0 0.418746 10.595249 0.149053 30 6 0 -0.651654 10.995787 0.941802 31 6 0 -0.751196 10.512504 2.236062 32 1 0 4.063571 12.240972 4.877282 33 1 0 0.069779 12.810146 3.853179 34 1 0 1.018972 7.872684 5.320255 35 1 0 -2.098628 8.958665 4.150987 36 1 0 -2.715093 7.262437 9.017294 37 1 0 -1.179698 6.586968 10.490859 38 1 0 0.397450 5.479972 12.012703 39 1 0 3.150555 4.908536 8.751940 40 1 0 1.553063 6.010451 7.220100 41 1 0 1.996154 8.568485 2.387284 42 1 0 0.533570 10.950596 -0.868304 43 1 0 -1.405621 11.680478 0.570739 44 1 0 -0.909614 10.855325 5.177146 45 1 0 0.183265 9.948506 6.235617 46 1 0 -0.412618 6.443313 3.702537 47 1 0 -2.183879 6.499848 3.644637 48 1 0 -1.230618 7.386445 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815532 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666378 4.235255 4.794098 0.000000 5 N 5.391355 3.498384 5.533228 3.009074 0.000000 6 N 6.202787 4.768907 5.629404 3.100477 1.358807 7 N 7.519692 4.617847 5.536184 4.787005 2.198833 8 N 2.566754 5.244439 7.459633 2.825758 4.557575 9 N 9.350839 12.652565 13.334233 9.093836 10.524630 10 C 7.376272 5.235576 5.597356 4.206183 2.082784 11 C 6.327614 3.401551 5.469721 4.119121 1.349246 12 C 3.972445 2.950612 5.860723 2.424650 1.446074 13 C 4.000678 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042827 5.860042 2.443377 3.833904 15 C 3.767959 3.930897 5.578224 2.919806 5.039314 16 C 1.742348 4.197268 7.167934 2.969643 4.318146 17 C 1.712321 6.232478 9.540813 5.020701 5.971506 18 C 2.547344 6.287456 8.829341 4.133202 5.499620 19 C 8.184518 11.527952 12.415800 8.054178 9.507613 20 C 3.979976 7.575138 9.565448 4.821159 6.289248 21 C 4.688270 8.676333 10.944442 6.175466 7.350292 22 C 6.063284 9.903550 11.766159 7.061594 8.292741 23 C 6.765808 10.172441 11.360301 6.845326 8.323764 24 C 6.302722 9.256758 10.039135 5.653987 7.404871 25 C 4.991036 7.933280 9.072597 4.508543 6.337420 26 C 5.214654 2.374453 3.628418 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644573 3.600325 28 C 7.550784 4.079922 1.348103 4.030079 4.540106 29 C 7.775773 3.621877 2.354912 4.943635 4.898435 30 C 6.844842 2.350077 3.612331 4.793937 4.380822 31 C 5.527005 1.360522 4.067947 3.680286 3.370755 32 H 8.294587 6.285064 5.964884 4.880450 3.124413 33 H 6.250670 2.769376 5.725992 4.666324 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438072 35 H 2.830379 2.320704 6.167151 3.359607 4.029042 36 H 2.443912 7.119829 10.617064 6.082139 6.871624 37 H 4.402370 8.692987 11.469470 6.695592 7.612408 38 H 6.755117 10.770178 12.824908 8.097162 9.170434 39 H 7.132956 9.697369 9.884962 5.816869 7.708591 40 H 4.943096 7.308543 8.042417 3.609896 5.765292 41 H 6.556840 4.514992 2.590546 2.250218 3.848026 42 H 8.806699 4.510223 2.597531 5.987398 5.856029 43 H 7.272403 2.562736 4.511869 5.762570 5.055960 44 H 3.719673 2.354845 6.374026 3.362200 2.057067 45 H 3.611622 3.923941 6.697458 2.600530 2.065956 46 H 4.260600 4.763985 5.509526 2.582267 5.225421 47 H 3.560734 4.512294 6.533369 3.917404 5.946629 48 H 4.658813 3.647504 4.815331 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866077 6.726694 0.000000 9 N 9.892155 12.128801 7.632262 0.000000 10 C 1.326771 1.359301 6.173316 10.967693 0.000000 11 C 2.214789 1.323288 5.804155 11.829633 2.083874 12 C 2.449415 3.602114 3.330339 10.001210 3.475953 13 C 3.203021 4.410137 2.984047 10.039975 4.215030 14 C 4.648232 5.826389 2.474175 10.050813 5.714616 15 C 5.693451 6.874757 3.148312 10.340962 6.713422 16 C 4.975652 6.488957 1.307299 8.894012 6.197612 17 C 6.471227 8.142322 2.311242 7.761457 7.739027 18 C 5.757200 7.666071 1.378988 6.862262 7.073797 19 C 8.954178 11.198401 6.480441 1.169301 10.083120 20 C 6.252325 8.352134 2.458021 5.398700 7.561383 21 C 7.303235 9.368902 3.740277 4.834670 8.578298 22 C 8.055958 10.203533 4.881411 3.514238 9.288478 23 C 7.896231 10.132929 5.088922 2.592984 9.093660 24 C 6.934481 9.201396 4.239309 3.514770 8.139961 25 C 6.051387 8.272677 2.855866 4.836300 7.326891 26 C 3.629124 4.128009 4.443360 11.399965 4.237961 27 C 3.940157 4.397931 5.220551 11.628252 4.353270 28 C 4.903497 4.788100 6.568935 12.959461 4.995227 29 C 5.533414 4.949991 7.231948 14.017214 5.501447 30 C 5.311421 4.698665 6.697929 13.837743 5.402184 31 C 4.416632 4.278972 5.365576 12.592383 4.795288 32 H 2.100548 2.149055 6.898327 10.995575 1.081499 33 H 3.241508 2.154194 6.142947 12.581508 3.146108 34 H 3.464474 5.386482 1.996145 8.220320 4.704310 35 H 5.078963 5.891241 3.324518 10.951200 6.020038 36 H 7.360305 9.005275 3.354861 7.717348 8.609484 37 H 7.719374 9.653939 4.089531 5.638147 8.979651 38 H 8.948750 11.053125 5.843912 3.495601 10.155081 39 H 7.093240 9.367338 4.875040 3.496971 8.227198 40 H 5.462987 7.667063 2.496225 5.650747 6.726205 41 H 3.852899 4.740716 4.980474 10.856373 4.379797 42 H 6.441966 5.622246 8.306459 15.031959 6.258994 43 H 6.091677 5.213261 7.450950 14.727376 6.097496 44 H 3.298613 3.921289 3.823440 10.734041 4.121203 45 H 2.632520 4.225007 2.736144 9.026221 3.836202 46 H 5.626653 7.055377 2.955860 9.605116 6.694589 47 H 6.660387 7.841776 3.453149 10.520257 7.714924 48 H 5.889597 6.772058 4.155993 11.298818 6.748022 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097177 4.665200 4.789482 3.907881 4.700506 18 C 6.752716 4.300403 4.265613 3.664159 4.343743 19 C 10.826475 8.915058 8.948508 8.913050 9.234818 20 C 7.606431 5.292344 5.288229 4.924284 5.460377 21 C 8.636942 6.387196 6.563510 6.147280 6.741496 22 C 9.598543 7.465313 7.630936 7.343945 7.854139 23 C 9.655918 7.626078 7.650914 7.540935 7.912726 24 C 8.748225 6.738514 6.592396 6.587092 6.858812 25 C 7.686254 5.524756 5.327071 5.223709 5.555461 26 C 3.252576 2.522731 1.519439 2.531579 3.013198 27 C 3.901864 3.609175 2.533759 3.604253 3.642646 28 C 4.464439 4.744934 3.805773 4.752956 4.655993 29 C 4.516112 5.091703 4.348000 5.118651 5.136578 30 C 3.955615 4.385736 3.843150 4.429801 4.712375 31 C 3.280470 3.093661 2.554041 3.137763 3.689550 32 H 3.127973 4.465151 5.112062 6.634435 7.549204 33 H 1.081818 2.835320 3.696120 4.727702 5.892804 34 H 4.684867 2.641759 1.925451 2.490657 3.034814 35 H 4.659266 2.757718 2.164063 1.094464 2.151424 36 H 7.965590 5.605494 5.841492 4.944115 5.710947 37 H 8.836343 6.577466 6.872980 6.320292 7.014783 38 H 10.449371 8.351783 8.606133 8.278895 8.827537 39 H 9.031835 7.174492 6.919855 7.059920 7.207080 40 H 7.100984 4.990144 4.576320 4.590879 4.797933 41 H 4.392402 3.862855 2.732500 3.840445 3.757394 42 H 5.333022 6.139607 5.431475 6.168910 6.103257 43 H 4.450202 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684095 4.146064 45 H 3.293334 1.092533 2.170737 2.847181 4.224128 46 H 6.175629 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211817 5.753250 10.334796 6.777228 27 C 4.871325 7.233311 6.581508 10.626099 7.424087 28 C 6.121984 8.517954 7.931629 11.975370 8.805235 29 C 6.565180 8.951709 8.557409 12.993809 9.577491 30 C 5.853057 8.155455 7.944942 12.765802 9.093026 31 C 4.509649 6.790824 6.584656 11.501692 7.752113 32 H 7.064426 8.521721 7.756489 10.193312 8.079544 33 H 5.514225 7.236777 7.077882 11.541431 8.081071 34 H 2.488369 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161308 6.329640 9.897612 6.990265 42 H 7.629181 10.017763 9.635473 14.022761 10.651787 43 H 6.494489 8.698515 8.632654 13.637799 9.852160 44 H 3.084743 4.701778 4.655396 9.624151 5.808395 45 H 2.638945 3.937065 3.487875 7.937746 4.365933 46 H 2.766976 4.825595 4.180552 8.536395 5.059800 47 H 2.708564 4.544182 4.408536 9.406409 5.572398 48 H 3.437493 5.731139 5.398192 10.209321 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121500 9.072823 7.945259 6.722278 27 C 8.779719 9.701892 9.458162 8.216739 7.113581 28 C 10.160796 11.087895 10.827324 9.568474 8.485935 29 C 10.891720 11.916409 11.784729 10.585186 9.424407 30 C 10.338803 11.457865 11.486553 10.383865 9.140116 31 C 8.975862 10.114287 10.197468 9.143245 7.870938 32 H 9.061022 9.637439 9.322257 8.368462 7.706171 33 H 9.089330 10.146006 10.312736 9.439444 8.297421 34 H 5.212453 6.096701 5.912684 4.755952 3.562437 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176604 8.799596 7.502380 6.498117 42 H 11.971386 12.987702 12.831032 11.612762 10.471564 43 H 11.046830 12.216712 12.331114 11.278594 10.004511 44 H 6.798341 7.973093 8.295016 7.509535 6.250698 45 H 5.389906 6.443344 6.649803 5.852745 4.671712 46 H 6.402903 7.386542 7.277227 6.131810 4.910134 47 H 6.747116 7.899004 8.071528 7.124621 5.824906 48 H 7.806618 8.904870 8.910319 7.801066 6.525427 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123557 5.023109 5.582635 6.192682 6.266725 33 H 3.349700 4.190890 4.594488 4.329907 3.505492 34 H 3.189673 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067243 36 H 7.256178 8.303950 9.581464 9.978691 9.132867 37 H 8.384242 9.227662 10.590391 11.205993 10.530955 38 H 10.109959 10.736319 12.122934 12.919470 12.413287 39 H 8.162554 8.251725 9.556352 10.668231 10.607058 40 H 5.880372 6.153294 7.509242 8.503338 8.314528 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886482 4.169333 5.142514 5.207100 4.245516 45 H 3.452359 4.429750 5.663903 6.125356 5.460619 46 H 3.366953 3.676536 4.786204 5.527838 5.329524 47 H 4.011890 4.693170 5.619035 5.980391 5.465025 48 H 2.673080 3.129210 3.896203 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757224 0.000000 33 H 2.927153 4.162106 0.000000 34 H 4.428814 5.343010 5.237539 0.000000 35 H 2.810148 7.019526 4.429965 3.502281 0.000000 36 H 7.772062 9.374210 8.074694 5.289966 5.190198 37 H 9.150690 9.537919 9.184114 5.763884 6.831058 38 H 11.055699 10.491225 10.973453 7.134439 8.951999 39 H 9.438474 8.343332 9.794105 5.010617 8.070083 40 H 7.100615 7.114130 7.731245 2.713407 5.607697 41 H 3.368978 4.895045 4.883795 3.168807 4.475502 42 H 3.388161 6.865693 5.095628 6.928739 6.007457 43 H 2.136758 6.983733 3.771918 6.552546 4.550462 44 H 2.965231 5.171316 2.556056 3.554725 2.462535 45 H 4.145811 4.707149 3.725302 2.417712 3.245381 46 H 4.338607 7.418164 6.386859 2.590282 3.061165 47 H 4.487547 8.573830 6.703904 3.866605 2.511860 48 H 3.169497 7.583621 5.752460 3.683029 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926386 10.234425 7.432141 5.485980 42 H 11.039990 12.288495 13.995235 11.657796 9.532402 43 H 9.621751 11.153640 13.138337 11.556384 9.225889 44 H 5.560157 6.821097 8.793616 8.039181 5.806139 45 H 4.832512 5.591484 7.306736 6.366945 4.284137 46 H 5.849700 6.833034 8.404944 6.367748 4.052717 47 H 5.452447 6.920024 8.816345 7.554669 5.195015 48 H 6.739087 8.085733 9.890801 8.069285 5.696024 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632111 6.216053 4.705942 0.000000 45 H 4.472213 7.182798 6.133118 1.771177 0.000000 46 H 3.471085 6.488718 6.182404 4.678389 4.365541 47 H 4.830411 6.896399 6.073999 4.789835 4.920345 48 H 3.436945 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171478317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000003 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 181. Iteration 1 A^-1*A deviation from orthogonality is 3.15D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.34D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000784 0.000000524 0.000001947 2 9 -0.000001019 0.000000697 0.000001453 3 9 -0.000003058 0.000000050 -0.000001193 4 8 -0.000000646 -0.000000053 -0.000000620 5 7 0.000000465 -0.000000177 -0.000000171 6 7 0.000000315 -0.000000353 -0.000000957 7 7 0.000000192 -0.000000172 -0.000000613 8 7 0.000000381 0.000000080 0.000000336 9 7 0.000003014 -0.000001178 -0.000002343 10 6 0.000000169 -0.000000470 -0.000001373 11 6 -0.000000035 -0.000000142 -0.000000306 12 6 0.000000205 0.000000015 0.000000288 13 6 -0.000000543 0.000000248 0.000000311 14 6 -0.000000725 0.000000231 0.000000908 15 6 -0.000001468 0.000000562 0.000000862 16 6 0.000000136 0.000000238 0.000000977 17 6 0.000001310 0.000000173 0.000001425 18 6 0.000001053 0.000000134 0.000000620 19 6 0.000002742 -0.000000906 -0.000001744 20 6 0.000001523 -0.000000210 -0.000000021 21 6 0.000002290 -0.000000266 0.000000184 22 6 0.000002714 -0.000000538 -0.000000421 23 6 0.000002299 -0.000000736 -0.000001197 24 6 0.000001579 -0.000000686 -0.000001381 25 6 0.000001175 -0.000000419 -0.000000815 26 6 -0.000001409 0.000000247 0.000000348 27 6 -0.000001852 0.000000130 -0.000000500 28 6 -0.000002692 0.000000259 -0.000000477 29 6 -0.000002710 0.000000422 0.000000103 30 6 -0.000002203 0.000000575 0.000000803 31 6 -0.000001483 0.000000477 0.000000725 32 1 0.000000323 -0.000000689 -0.000001875 33 1 -0.000000191 0.000000262 0.000000562 34 1 -0.000000355 -0.000000009 -0.000000509 35 1 -0.000000634 0.000000539 0.000001511 36 1 0.000001845 0.000000288 0.000001688 37 1 0.000002612 -0.000000148 0.000000746 38 1 0.000003284 -0.000000555 -0.000000296 39 1 0.000001260 -0.000000819 -0.000001989 40 1 0.000000580 -0.000000399 -0.000000925 41 1 -0.000001805 -0.000000088 -0.000000991 42 1 -0.000003305 0.000000475 0.000000095 43 1 -0.000002279 0.000000726 0.000001293 44 1 0.000000356 0.000000243 0.000000911 45 1 0.000000715 -0.000000020 0.000000222 46 1 -0.000001433 0.000000290 0.000000281 47 1 -0.000001456 0.000000629 0.000001308 48 1 -0.000002019 0.000000519 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003305 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000048 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 93 DE= 4.55D-13 DEPred=-4.83D-12 R=-9.41D-02 Trust test=-9.41D-02 RLast= 4.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 ITU= 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00229 0.00310 0.00360 0.00568 Eigenvalues --- 0.00794 0.00839 0.00961 0.01247 0.01605 Eigenvalues --- 0.01696 0.01826 0.01932 0.02002 0.02045 Eigenvalues --- 0.02070 0.02112 0.02122 0.02128 0.02148 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02236 0.02244 0.02262 0.02287 0.02371 Eigenvalues --- 0.02442 0.02522 0.03641 0.04501 0.04599 Eigenvalues --- 0.04973 0.05108 0.05390 0.05531 0.05586 Eigenvalues --- 0.05627 0.05917 0.06467 0.06976 0.07194 Eigenvalues --- 0.08286 0.08357 0.08861 0.09515 0.12416 Eigenvalues --- 0.14675 0.15292 0.15639 0.15700 0.15928 Eigenvalues --- 0.15988 0.15997 0.16002 0.16010 0.16036 Eigenvalues --- 0.16059 0.16068 0.16133 0.16484 0.18247 Eigenvalues --- 0.18391 0.19357 0.20239 0.22037 0.22264 Eigenvalues --- 0.22864 0.22924 0.23564 0.23771 0.23814 Eigenvalues --- 0.24205 0.24536 0.24889 0.24972 0.25167 Eigenvalues --- 0.25231 0.25439 0.25754 0.26325 0.26727 Eigenvalues --- 0.29039 0.29752 0.29920 0.30921 0.32717 Eigenvalues --- 0.33495 0.33619 0.34453 0.34517 0.34542 Eigenvalues --- 0.34649 0.34842 0.35120 0.35276 0.35393 Eigenvalues --- 0.35430 0.35466 0.35492 0.35520 0.35638 Eigenvalues --- 0.35796 0.35956 0.36391 0.36837 0.37519 Eigenvalues --- 0.39000 0.41274 0.41542 0.41949 0.42322 Eigenvalues --- 0.43163 0.45118 0.45310 0.45882 0.46079 Eigenvalues --- 0.46380 0.46699 0.46915 0.47101 0.47673 Eigenvalues --- 0.48004 0.48703 0.49092 0.50763 0.51819 Eigenvalues --- 0.52158 0.53338 0.54430 0.55445 0.58435 Eigenvalues --- 0.62720 0.67340 1.23203 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-2.87266361D-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= 1.71996576D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001581 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.355373D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890930 8.120037 6.735565 2 9 0 -1.792290 10.948074 2.995952 3 9 0 2.395535 9.331944 -0.055778 4 8 0 1.184357 8.321257 4.471353 5 7 0 1.088261 11.290214 4.951494 6 7 0 2.380361 11.058404 5.302347 7 7 0 2.202684 12.983959 4.100521 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545372 3.962401 12.095253 10 6 0 2.996091 12.105571 4.768833 11 6 0 1.008428 12.429721 4.233432 12 6 0 0.044442 10.326074 5.219836 13 6 0 0.057020 9.133086 4.227818 14 6 0 -1.258199 8.307037 4.409635 15 6 0 -1.273059 7.083619 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157947 7.390882 8.100523 18 6 0 -0.863408 7.021894 7.818245 19 6 0 2.793426 4.484337 11.367637 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238780 6.213858 10.098963 22 6 0 0.646697 5.595312 10.963372 23 6 0 1.877534 5.119699 10.482014 24 6 0 2.200569 5.275799 9.125388 25 6 0 1.305193 5.895249 8.269617 26 6 0 0.174636 9.632802 2.797732 27 6 0 1.247080 9.243678 1.993660 28 6 0 1.349121 9.725640 0.697484 29 6 0 0.418741 10.595250 0.149050 30 6 0 -0.651659 10.995789 0.941798 31 6 0 -0.751202 10.512507 2.236058 32 1 0 4.063585 12.240948 4.877321 33 1 0 0.069811 12.810139 3.853154 34 1 0 1.018965 7.872689 5.320253 35 1 0 -2.098635 8.958668 4.150992 36 1 0 -2.715101 7.262412 9.017289 37 1 0 -1.179710 6.586939 10.490854 38 1 0 0.397443 5.479952 12.012698 39 1 0 3.150574 4.908574 8.751947 40 1 0 1.553078 6.010481 7.220106 41 1 0 1.996146 8.568485 2.387282 42 1 0 0.533565 10.950596 -0.868307 43 1 0 -1.405625 11.680480 0.570734 44 1 0 -0.909611 10.855337 5.177133 45 1 0 0.183252 9.948511 6.235614 46 1 0 -0.412627 6.443317 3.702532 47 1 0 -2.183888 6.499851 3.644639 48 1 0 -1.230632 7.386450 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815548 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794096 0.000000 5 N 5.391371 3.498397 5.533223 3.009065 0.000000 6 N 6.202791 4.768925 5.629423 3.100476 1.358807 7 N 7.519714 4.617869 5.536174 4.786992 2.198833 8 N 2.566753 5.244445 7.459633 2.825756 4.557568 9 N 9.350839 12.652570 13.334230 9.093837 10.524615 10 C 7.376282 5.235599 5.597369 4.206175 2.082784 11 C 6.327641 3.401567 5.469699 4.119106 1.349246 12 C 3.972460 2.950615 5.860719 2.424649 1.446074 13 C 4.000683 2.869080 4.884403 1.410413 2.498073 14 C 2.847934 3.042832 5.860044 2.443376 3.833906 15 C 3.767951 3.930898 5.578226 2.919807 5.039314 16 C 1.742348 4.197276 7.167935 2.969642 4.318148 17 C 1.712320 6.232492 9.540816 5.020704 5.971519 18 C 2.547344 6.287465 8.829342 4.133203 5.499620 19 C 8.184517 11.527957 12.415798 8.054179 9.507599 20 C 3.979975 7.575145 9.565448 4.821161 6.289243 21 C 4.688269 8.676345 10.944444 6.175472 7.350297 22 C 6.063283 9.903560 11.766160 7.061598 8.292741 23 C 6.765808 10.172447 11.360299 6.845328 8.323752 24 C 6.302722 9.256760 10.039131 5.653985 7.404850 25 C 4.991036 7.933283 9.072592 4.508540 6.337400 26 C 5.214660 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644571 3.600321 28 C 7.550789 4.079922 1.348103 4.030078 4.540104 29 C 7.775781 3.621876 2.354912 4.943634 4.898439 30 C 6.844853 2.350077 3.612330 4.793937 4.380830 31 C 5.527016 1.360522 4.067947 3.680286 3.370764 32 H 8.294592 6.285089 5.964911 4.880445 3.124412 33 H 6.250706 2.769387 5.725957 4.666309 2.133955 34 H 4.165521 4.771113 5.738126 0.974269 3.438060 35 H 2.830379 2.320711 6.167156 3.359607 4.029047 36 H 2.443911 7.119844 10.617067 6.082143 6.871640 37 H 4.402370 8.693003 11.469476 6.695600 7.612423 38 H 6.755116 10.770190 12.824911 8.097169 9.170440 39 H 7.132956 9.697367 9.884954 5.816864 7.708560 40 H 4.943097 7.308542 8.042409 3.609888 5.765261 41 H 6.556842 4.514993 2.590545 2.250216 3.848018 42 H 8.806707 4.510222 2.597532 5.987397 5.856033 43 H 7.272415 2.562735 4.511868 5.762570 5.055971 44 H 3.719703 2.354841 6.374016 3.362200 2.057067 45 H 3.611629 3.923940 6.697460 2.600536 2.065955 46 H 4.260594 4.763986 5.509523 2.582267 5.225417 47 H 3.560721 4.512298 6.533372 3.917404 5.946630 48 H 4.658806 3.647502 4.815337 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866059 6.726684 0.000000 9 N 9.892122 12.128770 7.632263 0.000000 10 C 1.326771 1.359301 6.173299 10.967651 0.000000 11 C 2.214789 1.323288 5.804151 11.829617 2.083874 12 C 2.449414 3.602114 3.330339 10.001210 3.475952 13 C 3.203026 4.410136 2.984047 10.039976 4.215033 14 C 4.648233 5.826394 2.474176 10.050815 5.714619 15 C 5.693454 6.874758 3.148317 10.340970 6.713425 16 C 4.975647 6.488960 1.307299 8.894013 6.197609 17 C 6.471224 8.142336 2.311242 7.761457 7.739029 18 C 5.757186 7.666069 1.378989 6.862262 7.073784 19 C 8.954146 11.198372 6.480441 1.169301 10.083081 20 C 6.252304 8.352123 2.458021 5.398700 7.561361 21 C 7.303222 9.368902 3.740277 4.834670 8.578285 22 C 8.055940 10.203525 4.881412 3.514238 9.288458 23 C 7.896201 10.132905 5.088923 2.592984 9.093625 24 C 6.934442 9.201360 4.239310 3.514770 8.139915 25 C 6.051350 8.272645 2.855866 4.836300 7.326850 26 C 3.629141 4.128013 4.443361 11.399965 4.237976 27 C 3.940173 4.397924 5.220551 11.628251 4.353281 28 C 4.903518 4.788097 6.568935 12.959459 4.995245 29 C 5.533438 4.950000 7.231951 14.017214 5.501472 30 C 5.311445 4.698683 6.697932 13.837744 5.402212 31 C 4.416653 4.278988 5.365579 12.592385 4.795311 32 H 2.100548 2.149055 6.898306 10.995518 1.081499 33 H 3.241508 2.154194 6.142950 12.581501 3.146108 34 H 3.464462 5.386466 1.996142 8.220323 4.704294 35 H 5.078968 5.891253 3.324517 10.951200 6.020047 36 H 7.360304 9.005294 3.354861 7.717348 8.609488 37 H 7.719372 9.653953 4.089532 5.638147 8.979651 38 H 8.948737 11.053125 5.843913 3.495602 10.155067 39 H 7.093192 9.367289 4.875040 3.496971 8.227140 40 H 5.462941 7.667020 2.496226 5.650745 6.726155 41 H 3.852910 4.740702 4.980473 10.856372 4.379800 42 H 6.441992 5.622257 8.306461 15.031958 6.259021 43 H 6.091702 5.213286 7.450954 14.727378 6.097527 44 H 3.298611 3.921290 3.823450 10.734049 4.121202 45 H 2.632515 4.225006 2.736141 9.026224 3.836198 46 H 5.626652 7.055370 2.955867 9.605127 6.694586 47 H 6.660388 7.841779 3.453153 10.520264 7.714927 48 H 5.889608 6.772062 4.155998 11.298827 6.748031 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431183 1.551605 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394843 2.910397 2.514708 1.500333 2.483947 17 C 7.097199 4.665215 4.789488 3.907882 4.700502 18 C 6.752722 4.300410 4.265617 3.664160 4.343744 19 C 10.826460 8.915059 8.948509 8.913052 9.234825 20 C 7.606430 5.292349 5.288232 4.924286 5.460381 21 C 8.636953 6.387208 6.563516 6.147282 6.741497 22 C 9.598547 7.465322 7.630941 7.343947 7.854142 23 C 9.655907 7.626079 7.650916 7.540937 7.912733 24 C 8.748202 6.738508 6.592394 6.587094 6.858823 25 C 7.686234 5.524750 5.327069 5.223711 5.555470 26 C 3.252569 2.522729 1.519439 2.531581 3.013198 27 C 3.901846 3.609172 2.533759 3.604255 3.642647 28 C 4.464421 4.744931 3.805773 4.752959 4.655995 29 C 4.516103 5.091701 4.348001 5.118655 5.136579 30 C 3.955616 4.385736 3.843151 4.429805 4.712375 31 C 3.280474 3.093661 2.554042 3.137767 3.689550 32 H 3.127972 4.465150 5.112067 6.634438 7.549209 33 H 1.081818 2.835320 3.696113 4.727707 5.892801 34 H 4.684852 2.641756 1.925449 2.490654 3.034816 35 H 4.659276 2.757717 2.164063 1.094464 2.151424 36 H 7.965617 5.605511 5.841499 4.944116 5.710941 37 H 8.836367 6.577485 6.872989 6.320294 7.014781 38 H 10.449382 8.351796 8.606140 8.278897 8.827538 39 H 9.031801 7.174480 6.919850 7.059922 7.207093 40 H 7.100952 4.990131 4.576314 4.590882 4.797947 41 H 4.392380 3.862852 2.732500 3.840446 3.757395 42 H 5.333015 6.139605 5.431476 6.168914 6.103258 43 H 4.450210 5.054825 4.690715 5.112633 5.449399 44 H 2.654833 1.091861 2.191283 2.684101 4.146067 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175621 4.193677 2.780531 2.165280 1.092562 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753254 10.334797 6.777230 27 C 4.871327 7.233314 6.581510 10.626099 7.424088 28 C 6.121986 8.517958 7.931631 11.975369 8.805236 29 C 6.565184 8.951716 8.557413 12.993810 9.577494 30 C 5.853062 8.155464 7.944948 12.765804 9.093030 31 C 4.509654 6.790833 6.584662 11.501694 7.752117 32 H 7.064419 8.521715 7.756469 10.193259 8.079512 33 H 5.514238 7.236808 7.077896 11.541426 8.081079 34 H 2.488365 4.249095 3.241472 7.155452 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771261 4.056150 2.687030 4.590163 2.152315 41 H 4.901614 7.161310 6.329640 9.897611 6.990265 42 H 7.629185 10.017770 9.635477 14.022761 10.651790 43 H 6.494495 8.698526 8.632661 13.637802 9.852165 44 H 3.084759 4.701807 4.655414 9.624160 5.808410 45 H 2.638944 3.937076 3.487880 7.937750 4.365938 46 H 2.766977 4.825592 4.180555 8.536405 5.059806 47 H 2.708563 4.544173 4.408536 9.406416 5.572401 48 H 3.437494 5.731135 5.398194 10.209329 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072675 9.121505 9.072825 7.945257 6.722276 27 C 8.779723 9.701895 9.458162 8.216736 7.113578 28 C 10.160800 11.087898 10.827324 9.568470 8.485931 29 C 10.891726 11.916414 11.784731 10.585184 9.424406 30 C 10.338811 11.457872 11.486556 10.383864 9.140115 31 C 8.975870 10.114294 10.197471 9.143245 7.870938 32 H 9.060999 9.637407 9.322209 8.368405 7.706121 33 H 9.089350 10.146020 10.312735 9.439431 8.297410 34 H 5.212457 6.096706 5.912687 4.755952 3.562435 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367149 9.176606 8.799595 7.502376 6.498113 42 H 11.971392 12.987706 12.831033 11.612759 10.471562 43 H 11.046838 12.216719 12.331117 11.278594 10.004511 44 H 6.798364 7.973112 8.295027 7.509539 6.250702 45 H 5.389917 6.443355 6.649806 5.852742 4.671707 46 H 6.402906 7.386547 7.277236 6.131823 4.910148 47 H 6.747114 7.899004 8.071534 7.124632 5.824917 48 H 7.806620 8.904874 8.910327 7.801077 6.525437 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123577 5.023129 5.582664 6.192718 6.266761 33 H 3.349683 4.190862 4.594456 4.329881 3.505478 34 H 3.189671 3.605256 4.991235 5.874858 5.631661 35 H 2.730116 3.991130 4.939837 5.003111 4.067251 36 H 7.256185 8.303954 9.581469 9.978699 9.132877 37 H 8.384251 9.227669 10.590398 11.206003 10.530966 38 H 10.109966 10.736324 12.122939 12.919477 12.413295 39 H 8.162550 8.251719 9.556345 10.668226 10.607054 40 H 5.880366 6.153287 7.509235 8.503333 8.314524 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886475 4.169324 5.142504 5.207090 4.245507 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366951 3.676533 4.786201 5.527835 5.329521 47 H 4.011891 4.693172 5.619038 5.980394 5.465028 48 H 2.673081 3.129214 3.896207 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757252 0.000000 33 H 2.927145 4.162106 0.000000 34 H 4.428813 5.342994 5.237526 0.000000 35 H 2.810154 7.019535 4.429977 3.502277 0.000000 36 H 7.772072 9.374206 8.074732 5.289968 5.190198 37 H 9.150702 9.537909 9.184148 5.763890 6.831059 38 H 11.055708 10.491200 10.973474 7.134445 8.951999 39 H 9.438471 8.343262 9.794080 5.010615 8.070083 40 H 7.100611 7.114072 7.731222 2.713400 5.607697 41 H 3.368978 4.895057 4.883766 3.168806 4.475505 42 H 3.388161 6.865733 5.095602 6.928738 6.007464 43 H 2.136758 6.983772 3.771913 6.552545 4.550470 44 H 2.965223 5.171314 2.556060 3.554725 2.462538 45 H 4.145811 4.707145 3.725305 2.417713 3.245373 46 H 4.338604 7.418162 6.386850 2.590286 3.061165 47 H 4.487549 8.573834 6.703907 3.866606 2.511860 48 H 3.169496 7.583635 5.752453 3.683032 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926391 10.234428 7.432134 5.485972 42 H 11.039997 12.288505 13.995242 11.657790 9.532397 43 H 9.621764 11.153653 13.138347 11.556380 9.225886 44 H 5.560188 6.821128 8.793640 8.039178 5.806135 45 H 4.832525 5.591502 7.306750 6.366937 4.284125 46 H 5.849696 6.833034 8.404948 6.367765 4.052736 47 H 5.452436 6.920016 8.816342 7.554684 5.195033 48 H 6.739082 8.085732 9.890803 8.069299 5.696038 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632104 6.216043 4.705933 0.000000 45 H 4.472216 7.182799 6.133117 1.771176 0.000000 46 H 3.471082 6.488715 6.182401 4.678393 4.365543 47 H 4.830412 6.896403 6.074002 4.789841 4.920342 48 H 3.436950 5.176188 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8165725329 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000001 -0.000004 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 3494 3319. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3084 757. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.37D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000577 0.000000511 0.000001812 2 9 -0.000001010 0.000000527 0.000001503 3 9 -0.000003210 0.000000093 -0.000001089 4 8 -0.000000637 -0.000000139 -0.000000389 5 7 -0.000000022 -0.000000097 -0.000000220 6 7 0.000000442 -0.000000391 -0.000001085 7 7 -0.000000091 -0.000000375 -0.000000850 8 7 0.000000448 0.000000052 0.000000405 9 7 0.000003107 -0.000001157 -0.000002223 10 6 0.000000465 -0.000000388 -0.000001172 11 6 0.000000080 0.000000134 0.000000147 12 6 0.000000182 0.000000182 0.000000362 13 6 -0.000000637 0.000000074 0.000000137 14 6 -0.000000611 0.000000549 0.000000912 15 6 -0.000001431 0.000000384 0.000000808 16 6 0.000000056 0.000000377 0.000001001 17 6 0.000001387 0.000000341 0.000001357 18 6 0.000001152 -0.000000051 0.000000525 19 6 0.000002684 -0.000001045 -0.000001848 20 6 0.000001530 -0.000000240 -0.000000024 21 6 0.000002325 -0.000000289 0.000000129 22 6 0.000002660 -0.000000487 -0.000000442 23 6 0.000002364 -0.000000691 -0.000001199 24 6 0.000001502 -0.000000630 -0.000001390 25 6 0.000001161 -0.000000441 -0.000000781 26 6 -0.000001345 0.000000275 0.000000021 27 6 -0.000002002 0.000000079 -0.000000473 28 6 -0.000002430 0.000000116 -0.000000563 29 6 -0.000002813 0.000000448 0.000000152 30 6 -0.000002206 0.000000560 0.000000773 31 6 -0.000001503 0.000000446 0.000000850 32 1 0.000000422 -0.000000654 -0.000001927 33 1 -0.000000080 0.000000090 0.000000484 34 1 -0.000000043 -0.000000217 -0.000000418 35 1 -0.000000752 0.000000644 0.000001435 36 1 0.000001881 0.000000292 0.000001719 37 1 0.000002610 -0.000000105 0.000000727 38 1 0.000003313 -0.000000562 -0.000000281 39 1 0.000001257 -0.000000817 -0.000001954 40 1 0.000000538 -0.000000361 -0.000000942 41 1 -0.000001819 -0.000000031 -0.000000972 42 1 -0.000003262 0.000000499 0.000000071 43 1 -0.000002304 0.000000759 0.000001299 44 1 0.000000221 0.000000276 0.000000969 45 1 0.000000757 -0.000000064 0.000000195 46 1 -0.000001450 0.000000300 0.000000261 47 1 -0.000001470 0.000000641 0.000001340 48 1 -0.000001994 0.000000583 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000057 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 94 DE= 2.50D-11 DEPred=-5.36D-12 R=-4.67D+00 Trust test=-4.67D+00 RLast= 5.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 ITU= -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00245 0.00324 0.00360 0.00572 Eigenvalues --- 0.00795 0.00839 0.00960 0.01249 0.01609 Eigenvalues --- 0.01698 0.01826 0.01932 0.01970 0.02045 Eigenvalues --- 0.02054 0.02112 0.02121 0.02128 0.02146 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02235 0.02244 0.02262 0.02287 0.02360 Eigenvalues --- 0.02440 0.02520 0.03627 0.04490 0.04597 Eigenvalues --- 0.04973 0.05111 0.05388 0.05521 0.05580 Eigenvalues --- 0.05625 0.05922 0.06432 0.06972 0.07198 Eigenvalues --- 0.08279 0.08360 0.08852 0.09506 0.12454 Eigenvalues --- 0.14678 0.15214 0.15625 0.15706 0.15929 Eigenvalues --- 0.15988 0.15996 0.16002 0.16011 0.16035 Eigenvalues --- 0.16055 0.16067 0.16131 0.16475 0.18165 Eigenvalues --- 0.18575 0.19377 0.20259 0.22036 0.22244 Eigenvalues --- 0.22866 0.22901 0.23538 0.23777 0.23820 Eigenvalues --- 0.24163 0.24540 0.24873 0.24971 0.25147 Eigenvalues --- 0.25228 0.25447 0.25758 0.26332 0.26727 Eigenvalues --- 0.29022 0.29749 0.29921 0.30911 0.32722 Eigenvalues --- 0.33498 0.33613 0.34452 0.34517 0.34542 Eigenvalues --- 0.34649 0.34843 0.35108 0.35275 0.35393 Eigenvalues --- 0.35428 0.35467 0.35491 0.35520 0.35637 Eigenvalues --- 0.35802 0.35956 0.36391 0.36842 0.37547 Eigenvalues --- 0.38996 0.41342 0.41555 0.41948 0.42323 Eigenvalues --- 0.43137 0.45107 0.45291 0.45884 0.46043 Eigenvalues --- 0.46379 0.46699 0.46916 0.47101 0.47673 Eigenvalues --- 0.48003 0.48710 0.49058 0.50746 0.51805 Eigenvalues --- 0.52166 0.53344 0.54427 0.55437 0.58435 Eigenvalues --- 0.62718 0.67309 1.23244 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-4.13542049D-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= 1.62879087D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001901 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 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-0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000092 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-8.335379D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890920 8.120060 6.735567 2 9 0 -1.792281 10.948068 2.995959 3 9 0 2.395539 9.331942 -0.055779 4 8 0 1.184366 8.321254 4.471356 5 7 0 1.088253 11.290221 4.951495 6 7 0 2.380362 11.058416 5.302319 7 7 0 2.202647 12.983984 4.100518 8 7 0 -0.465263 7.306574 6.529039 9 7 0 3.545358 3.962382 12.095252 10 6 0 2.996073 12.105595 4.768805 11 6 0 1.008398 12.429737 4.233448 12 6 0 0.044447 10.326069 5.219841 13 6 0 0.057028 9.133083 4.227820 14 6 0 -1.258191 8.307034 4.409633 15 6 0 -1.273047 7.083614 3.494302 16 6 0 -1.414257 7.885438 5.841030 17 6 0 -2.157940 7.390904 8.100526 18 6 0 -0.863406 7.021898 7.818245 19 6 0 2.793415 4.484319 11.367635 20 6 0 0.071500 6.373064 8.738634 21 6 0 -0.238776 6.213871 10.098966 22 6 0 0.646698 5.595320 10.963374 23 6 0 1.877526 5.119687 10.482012 24 6 0 2.200555 5.275773 9.125384 25 6 0 1.305182 5.895229 8.269613 26 6 0 0.174646 9.632799 2.797734 27 6 0 1.247088 9.243675 1.993661 28 6 0 1.349127 9.725637 0.697485 29 6 0 0.418746 10.595248 0.149053 30 6 0 -0.651653 10.995787 0.941803 31 6 0 -0.751194 10.512504 2.236063 32 1 0 4.063569 12.240978 4.877272 33 1 0 0.069771 12.810149 3.853189 34 1 0 1.018974 7.872682 5.320255 35 1 0 -2.098626 8.958664 4.150985 36 1 0 -2.715091 7.262445 9.017295 37 1 0 -1.179698 6.586969 10.490859 38 1 0 0.397449 5.479972 12.012703 39 1 0 3.150553 4.908533 8.751940 40 1 0 1.553062 6.010449 7.220100 41 1 0 1.996155 8.568483 2.387283 42 1 0 0.533569 10.950596 -0.868304 43 1 0 -1.405620 11.680478 0.570740 44 1 0 -0.909613 10.855321 5.177149 45 1 0 0.183269 9.948503 6.235617 46 1 0 -0.412617 6.443311 3.702539 47 1 0 -2.183878 6.499847 3.644636 48 1 0 -1.230614 7.386443 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815528 0.000000 3 F 8.691242 5.427965 0.000000 4 O 4.666378 4.235254 4.794099 0.000000 5 N 5.391349 3.498380 5.533231 3.009076 0.000000 6 N 6.202785 4.768901 5.629401 3.100478 1.358807 7 N 7.519685 4.617841 5.536192 4.787010 2.198833 8 N 2.566754 5.244437 7.459634 2.825758 4.557576 9 N 9.350839 12.652563 13.334235 9.093835 10.524631 10 C 7.376268 5.235570 5.597356 4.206186 2.082784 11 C 6.327606 3.401547 5.469731 4.119126 1.349246 12 C 3.972440 2.950611 5.860724 2.424650 1.446074 13 C 4.000676 2.869076 4.884403 1.410413 2.498074 14 C 2.847935 3.042826 5.860041 2.443377 3.833904 15 C 3.767961 3.930897 5.578223 2.919806 5.039315 16 C 1.742348 4.197265 7.167934 2.969643 4.318145 17 C 1.712321 6.232474 9.540813 5.020700 5.971502 18 C 2.547344 6.287452 8.829342 4.133202 5.499619 19 C 8.184518 11.527950 12.415802 8.054177 9.507615 20 C 3.979976 7.575135 9.565449 4.821159 6.289248 21 C 4.688270 8.676330 10.944442 6.175466 7.350292 22 C 6.063284 9.903547 11.766160 7.061593 8.292741 23 C 6.765809 10.172438 11.360302 6.845325 8.323765 24 C 6.302722 9.256755 10.039137 5.653986 7.404873 25 C 4.991036 7.933278 9.072598 4.508542 6.337422 26 C 5.214652 2.374453 3.628418 2.353868 2.867126 27 C 6.393065 3.625923 2.350944 2.644573 3.600328 28 C 7.550782 4.079922 1.348103 4.030080 4.540108 29 C 7.775770 3.621877 2.354912 4.943635 4.898436 30 C 6.844839 2.350077 3.612330 4.793938 4.380821 31 C 5.527002 1.360522 4.067947 3.680286 3.370753 32 H 8.294585 6.285057 5.964881 4.880453 3.124413 33 H 6.250658 2.769373 5.726007 4.666330 2.133955 34 H 4.165522 4.771112 5.738128 0.974269 3.438075 35 H 2.830380 2.320703 6.167148 3.359607 4.029040 36 H 2.443911 7.119824 10.617063 6.082138 6.871618 37 H 4.402371 8.692984 11.469471 6.695592 7.612406 38 H 6.755117 10.770175 12.824909 8.097162 9.170434 39 H 7.132956 9.697366 9.884963 5.816868 7.708593 40 H 4.943096 7.308540 8.042418 3.609895 5.765293 41 H 6.556840 4.514992 2.590546 2.250219 3.848029 42 H 8.806697 4.510223 2.597531 5.987399 5.856029 43 H 7.272399 2.562736 4.511869 5.762570 5.055958 44 H 3.719664 2.354846 6.374030 3.362200 2.057067 45 H 3.611619 3.923942 6.697458 2.600529 2.065956 46 H 4.260602 4.763986 5.509526 2.582267 5.225422 47 H 3.560737 4.512294 6.533368 3.917404 5.946629 48 H 4.658815 3.647506 4.815329 3.288235 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866081 6.726696 0.000000 9 N 9.892162 12.128807 7.632262 0.000000 10 C 1.326771 1.359301 6.173320 10.967701 0.000000 11 C 2.214789 1.323288 5.804155 11.829634 2.083874 12 C 2.449415 3.602114 3.330338 10.001208 3.475953 13 C 3.203020 4.410139 2.984046 10.039974 4.215030 14 C 4.648231 5.826389 2.474174 10.050812 5.714616 15 C 5.693450 6.874759 3.148310 10.340961 6.713423 16 C 4.975654 6.488956 1.307299 8.894012 6.197613 17 C 6.471228 8.142316 2.311242 7.761457 7.739026 18 C 5.757203 7.666070 1.378988 6.862262 7.073799 19 C 8.954185 11.198406 6.480441 1.169301 10.083128 20 C 6.252330 8.352136 2.458020 5.398700 7.561388 21 C 7.303240 9.368903 3.740277 4.834670 8.578303 22 C 8.055964 10.203535 4.881411 3.514238 9.288484 23 C 7.896238 10.132933 5.088922 2.592984 9.093668 24 C 6.934487 9.201401 4.239309 3.514771 8.139969 25 C 6.051393 8.272681 2.855865 4.836300 7.326897 26 C 3.629120 4.128010 4.443360 11.399964 4.237958 27 C 3.940153 4.397936 5.220552 11.628252 4.353270 28 C 4.903493 4.788105 6.568935 12.959462 4.995226 29 C 5.533408 4.949993 7.231948 14.017214 5.501442 30 C 5.311415 4.698663 6.697928 13.837743 5.402178 31 C 4.416626 4.278969 5.365575 12.592382 4.795282 32 H 2.100548 2.149055 6.898333 10.995587 1.081499 33 H 3.241508 2.154194 6.142945 12.581506 3.146108 34 H 3.464477 5.386487 1.996146 8.220320 4.704314 35 H 5.078962 5.891238 3.324518 10.951200 6.020036 36 H 7.360305 9.005268 3.354861 7.717349 8.609482 37 H 7.719379 9.653937 4.089531 5.638146 8.979655 38 H 8.948756 11.053126 5.843913 3.495601 10.155087 39 H 7.093246 9.367345 4.875040 3.496972 8.227207 40 H 5.462992 7.667068 2.496224 5.650747 6.726212 41 H 3.852897 4.740724 4.980475 10.856374 4.379800 42 H 6.441960 5.622248 8.306458 15.031959 6.258989 43 H 6.091670 5.213256 7.450949 14.727375 6.097489 44 H 3.298613 3.921288 3.823436 10.734036 4.121203 45 H 2.632521 4.225006 2.736143 9.026218 3.836203 46 H 5.626653 7.055380 2.955858 9.605114 6.694591 47 H 6.660386 7.841776 3.453147 10.520256 7.714925 48 H 5.889595 6.772059 4.155992 11.298816 6.748021 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431190 1.551606 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859382 3.902152 2.550975 1.528008 0.000000 16 C 5.394834 2.910390 2.514706 1.500332 2.483947 17 C 7.097170 4.665195 4.789480 3.907881 4.700507 18 C 6.752713 4.300400 4.265612 3.664159 4.343742 19 C 10.826476 8.915056 8.948507 8.913049 9.234816 20 C 7.606430 5.292342 5.288228 4.924284 5.460376 21 C 8.636940 6.387193 6.563509 6.147280 6.741495 22 C 9.598541 7.465310 7.630935 7.343944 7.854138 23 C 9.655919 7.626075 7.650913 7.540934 7.912725 24 C 8.748227 6.738512 6.592395 6.587091 6.858811 25 C 7.686255 5.524754 5.327070 5.223709 5.555459 26 C 3.252580 2.522732 1.519439 2.531579 3.013199 27 C 3.901872 3.609177 2.533760 3.604252 3.642646 28 C 4.464447 4.744936 3.805773 4.752955 4.655993 29 C 4.516117 5.091704 4.348000 5.118650 5.136577 30 C 3.955617 4.385737 3.843150 4.429800 4.712375 31 C 3.280471 3.093661 2.554041 3.137762 3.689551 32 H 3.127973 4.465151 5.112061 6.634435 7.549204 33 H 1.081818 2.835319 3.696123 4.727701 5.892806 34 H 4.684871 2.641759 1.925452 2.490657 3.034814 35 H 4.659264 2.757718 2.164063 1.094464 2.151425 36 H 7.965580 5.605488 5.841490 4.944115 5.710948 37 H 8.836339 6.577463 6.872979 6.320292 7.014783 38 H 10.449369 8.351780 8.606132 8.278895 8.827536 39 H 9.031839 7.174490 6.919854 7.059919 7.207078 40 H 7.100986 4.990142 4.576319 4.590878 4.797931 41 H 4.392411 3.862856 2.732501 3.840445 3.757393 42 H 5.333028 6.139608 5.431475 6.168909 6.103256 43 H 4.450201 5.054825 4.690714 5.112627 5.449399 44 H 2.654830 1.091862 2.191284 2.684093 4.146063 45 H 3.293333 1.092533 2.170736 2.847182 4.224128 46 H 6.175633 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800592 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485134 3.715272 1.403666 26 C 3.852211 6.211815 5.753250 10.334796 6.777227 27 C 4.871325 7.233310 6.581508 10.626099 7.424088 28 C 6.121983 8.517953 7.931628 11.975370 8.805235 29 C 6.565178 8.951706 8.557408 12.993809 9.577490 30 C 5.853055 8.155452 7.944940 12.765801 9.093025 31 C 4.509647 6.790821 6.584654 11.501690 7.752111 32 H 7.064428 8.521722 7.756494 10.193324 8.079551 33 H 5.514221 7.236766 7.077876 11.541429 8.081067 34 H 2.488370 4.249094 3.241472 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601949 2.938323 37 H 4.833420 2.704988 2.726183 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896321 4.631411 2.673830 3.409633 40 H 3.771259 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161308 6.329641 9.897613 6.990266 42 H 7.629179 10.017761 9.635472 14.022761 10.651787 43 H 6.494487 8.698512 8.632652 13.637798 9.852158 44 H 3.084738 4.701769 4.655389 9.624147 5.808390 45 H 2.638944 3.937062 3.487872 7.937743 4.365931 46 H 2.766976 4.825596 4.180551 8.536392 5.059798 47 H 2.708565 4.544184 4.408536 9.406408 5.572398 48 H 3.437493 5.731140 5.398192 10.209319 6.506414 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072668 9.121499 9.072822 7.945258 6.722277 27 C 8.779719 9.701892 9.458162 8.216740 7.113582 28 C 10.160796 11.087895 10.827324 9.568474 8.485935 29 C 10.891720 11.916408 11.784729 10.585186 9.424407 30 C 10.338802 11.457864 11.486552 10.383864 9.140115 31 C 8.975860 10.114285 10.197466 9.143244 7.870937 32 H 9.061030 9.637448 9.322267 8.368473 7.706180 33 H 9.089324 10.146001 10.312734 9.439443 8.297419 34 H 5.212453 6.096701 5.912684 4.755951 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176604 8.799597 7.502381 6.498118 42 H 11.971386 12.987701 12.831032 11.612762 10.471564 43 H 11.046828 12.216710 12.331112 11.278593 10.004509 44 H 6.798335 7.973087 8.295011 7.509531 6.250693 45 H 5.389903 6.443342 6.649799 5.852742 4.671708 46 H 6.402901 7.386540 7.277224 6.131807 4.910132 47 H 6.747116 7.899004 8.071527 7.124619 5.824905 48 H 7.806617 8.904869 8.910317 7.801064 6.525425 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123553 5.023107 5.582630 6.192674 6.266716 33 H 3.349707 4.190901 4.594501 4.329918 3.505500 34 H 3.189673 3.605258 4.991237 5.874859 5.631662 35 H 2.730112 3.991125 4.939829 5.003102 4.067241 36 H 7.256176 8.303949 9.581463 9.978688 9.132863 37 H 8.384241 9.227662 10.590391 11.205993 10.530953 38 H 10.109959 10.736319 12.122934 12.919469 12.413285 39 H 8.162554 8.251725 9.556353 10.668231 10.607058 40 H 5.880371 6.153294 7.509242 8.503338 8.314527 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886485 4.169335 5.142518 5.207103 4.245519 45 H 3.452359 4.429750 5.663904 6.125356 5.460620 46 H 3.366955 3.676537 4.786204 5.527839 5.329525 47 H 4.011891 4.693169 5.619034 5.980390 5.465025 48 H 2.673081 3.129208 3.896201 4.276420 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757217 0.000000 33 H 2.927158 4.162106 0.000000 34 H 4.428814 5.343014 5.237542 0.000000 35 H 2.810146 7.019524 4.429961 3.502282 0.000000 36 H 7.772058 9.374210 8.074680 5.289966 5.190199 37 H 9.150689 9.537925 9.184106 5.763885 6.831059 38 H 11.055698 10.491235 10.973447 7.134439 8.952000 39 H 9.438473 8.343344 9.794106 5.010616 8.070082 40 H 7.100614 7.114139 7.731245 2.713406 5.607696 41 H 3.368977 4.895045 4.883807 3.168808 4.475501 42 H 3.388161 6.865685 5.095640 6.928739 6.007454 43 H 2.136758 6.983724 3.771923 6.552546 4.550460 44 H 2.965234 5.171316 2.556055 3.554724 2.462534 45 H 4.145812 4.707151 3.725301 2.417710 3.245384 46 H 4.338608 7.418165 6.386863 2.590281 3.061165 47 H 4.487547 8.573830 6.703905 3.866605 2.511860 48 H 3.169498 7.583619 5.752464 3.683028 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926387 10.234426 7.432141 5.485981 42 H 11.039987 12.288495 13.995234 11.657796 9.532402 43 H 9.621747 11.153638 13.138335 11.556383 9.225888 44 H 5.560146 6.821091 8.793610 8.039177 5.806134 45 H 4.832508 5.591482 7.306734 6.366942 4.284134 46 H 5.849701 6.833033 8.404943 6.367745 4.052715 47 H 5.452450 6.920024 8.816345 7.554667 5.195014 48 H 6.739089 8.085733 9.890800 8.069282 5.696022 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632113 6.216056 4.705944 0.000000 45 H 4.472212 7.182799 6.133118 1.771177 0.000000 46 H 3.471085 6.488720 6.182405 4.678388 4.365539 47 H 4.830410 6.896398 6.073999 4.789833 4.920345 48 H 3.436943 5.176186 4.688483 4.427336 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8172638331 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000004 0.000004 -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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 612. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2621 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 81. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000824 0.000000524 0.000001943 2 9 -0.000000975 0.000000737 0.000001417 3 9 -0.000002972 0.000000016 -0.000001247 4 8 -0.000000599 -0.000000002 -0.000000706 5 7 0.000000587 -0.000000082 -0.000000199 6 7 0.000000309 -0.000000368 -0.000000910 7 7 0.000000230 -0.000000085 -0.000000586 8 7 0.000000388 0.000000081 0.000000364 9 7 0.000003015 -0.000001215 -0.000002356 10 6 0.000000089 -0.000000529 -0.000001410 11 6 -0.000000078 -0.000000257 -0.000000403 12 6 0.000000183 -0.000000109 0.000000270 13 6 -0.000000532 0.000000322 0.000000327 14 6 -0.000000800 0.000000150 0.000000923 15 6 -0.000001453 0.000000616 0.000000868 16 6 0.000000091 0.000000244 0.000000963 17 6 0.000001304 0.000000147 0.000001427 18 6 0.000001048 0.000000140 0.000000646 19 6 0.000002752 -0.000000838 -0.000001713 20 6 0.000001528 -0.000000204 -0.000000017 21 6 0.000002269 -0.000000245 0.000000173 22 6 0.000002730 -0.000000560 -0.000000387 23 6 0.000002268 -0.000000752 -0.000001217 24 6 0.000001621 -0.000000710 -0.000001392 25 6 0.000001163 -0.000000408 -0.000000819 26 6 -0.000001401 0.000000226 0.000000413 27 6 -0.000001809 0.000000168 -0.000000486 28 6 -0.000002819 0.000000309 -0.000000399 29 6 -0.000002668 0.000000402 0.000000083 30 6 -0.000002204 0.000000577 0.000000813 31 6 -0.000001544 0.000000488 0.000000739 32 1 0.000000310 -0.000000692 -0.000001863 33 1 -0.000000176 0.000000305 0.000000583 34 1 -0.000000415 -0.000000006 -0.000000501 35 1 -0.000000612 0.000000499 0.000001535 36 1 0.000001846 0.000000285 0.000001681 37 1 0.000002614 -0.000000152 0.000000744 38 1 0.000003278 -0.000000553 -0.000000303 39 1 0.000001253 -0.000000820 -0.000001992 40 1 0.000000586 -0.000000409 -0.000000919 41 1 -0.000001805 -0.000000110 -0.000000997 42 1 -0.000003316 0.000000478 0.000000101 43 1 -0.000002274 0.000000723 0.000001292 44 1 0.000000371 0.000000253 0.000000899 45 1 0.000000708 -0.000000001 0.000000221 46 1 -0.000001429 0.000000272 0.000000280 47 1 -0.000001456 0.000000632 0.000001305 48 1 -0.000002028 0.000000512 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000427 RMS 0.000000072 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 95 DE= -5.46D-12 DEPred=-8.34D-12 R= 6.55D-01 Trust test= 6.55D-01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 ITU= -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00244 0.00306 0.00362 0.00563 Eigenvalues --- 0.00794 0.00848 0.00963 0.01254 0.01613 Eigenvalues --- 0.01697 0.01826 0.01932 0.02017 0.02045 Eigenvalues --- 0.02080 0.02119 0.02123 0.02128 0.02150 Eigenvalues --- 0.02174 0.02186 0.02207 0.02216 0.02227 Eigenvalues --- 0.02236 0.02244 0.02262 0.02287 0.02401 Eigenvalues --- 0.02441 0.02526 0.03664 0.04510 0.04597 Eigenvalues --- 0.04958 0.05106 0.05389 0.05530 0.05597 Eigenvalues --- 0.05644 0.05925 0.06453 0.06984 0.07195 Eigenvalues --- 0.08331 0.08360 0.08850 0.09536 0.12462 Eigenvalues --- 0.14617 0.15301 0.15666 0.15779 0.15924 Eigenvalues --- 0.15993 0.15997 0.16002 0.16011 0.16036 Eigenvalues --- 0.16056 0.16085 0.16129 0.16592 0.18377 Eigenvalues --- 0.18439 0.19328 0.20221 0.22035 0.22283 Eigenvalues --- 0.22874 0.22914 0.23552 0.23776 0.23825 Eigenvalues --- 0.24278 0.24547 0.24958 0.24972 0.25225 Eigenvalues --- 0.25348 0.25436 0.25778 0.26321 0.27005 Eigenvalues --- 0.29236 0.29732 0.30249 0.31018 0.32764 Eigenvalues --- 0.33514 0.33619 0.34454 0.34516 0.34542 Eigenvalues --- 0.34651 0.34878 0.35126 0.35274 0.35394 Eigenvalues --- 0.35432 0.35468 0.35492 0.35520 0.35627 Eigenvalues --- 0.35800 0.35958 0.36376 0.36832 0.37634 Eigenvalues --- 0.38879 0.41285 0.41551 0.41960 0.42326 Eigenvalues --- 0.43182 0.45138 0.45339 0.45916 0.46059 Eigenvalues --- 0.46336 0.46700 0.46913 0.47100 0.47680 Eigenvalues --- 0.48002 0.48750 0.49150 0.50796 0.51700 Eigenvalues --- 0.52517 0.53336 0.54441 0.55496 0.58434 Eigenvalues --- 0.62733 0.67279 1.23248 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-5.97904666D-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= 1.79006094D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001917 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A83 2.15134 -0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00001 -0.00001 3.13705 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95884 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 0.00000 0.00000 0.00001 0.00001 3.04151 D10 -0.01254 -0.00000 0.00000 -0.00000 -0.00000 -0.01255 D11 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D12 -3.03452 -0.00000 0.00000 -0.00001 -0.00001 -3.03453 D13 0.12497 0.00000 0.00000 -0.00000 -0.00000 0.12497 D14 -1.34260 -0.00000 0.00000 -0.00002 -0.00002 -1.34262 D15 2.80390 -0.00000 0.00000 -0.00001 -0.00001 2.80388 D16 0.76580 -0.00000 0.00000 -0.00001 -0.00001 0.76578 D17 1.66666 -0.00000 0.00000 -0.00001 -0.00001 1.66665 D18 -0.47003 0.00000 0.00000 -0.00001 -0.00001 -0.47003 D19 -2.50813 -0.00000 0.00000 -0.00001 -0.00001 -2.50813 D20 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D24 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D25 3.13130 -0.00000 0.00000 -0.00000 -0.00000 3.13129 D26 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D27 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D28 0.00890 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-9.251025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120040 6.735564 2 9 0 -1.792286 10.948076 2.995955 3 9 0 2.395532 9.331940 -0.055782 4 8 0 1.184357 8.321254 4.471351 5 7 0 1.088263 11.290213 4.951493 6 7 0 2.380364 11.058403 5.302341 7 7 0 2.202681 12.983963 4.100522 8 7 0 -0.465263 7.306580 6.529042 9 7 0 3.545371 3.962402 12.095254 10 6 0 2.996091 12.105574 4.768828 11 6 0 1.008426 12.429723 4.233436 12 6 0 0.044446 10.326072 5.219836 13 6 0 0.057021 9.133085 4.227817 14 6 0 -1.258198 8.307037 4.409635 15 6 0 -1.273060 7.083619 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157947 7.390885 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793425 4.484337 11.367638 20 6 0 0.071501 6.373065 8.738635 21 6 0 -0.238783 6.213853 10.098962 22 6 0 0.646694 5.595307 10.963371 23 6 0 1.877533 5.119699 10.482014 24 6 0 2.200571 5.275805 9.125390 25 6 0 1.305195 5.895255 8.269619 26 6 0 0.174637 9.632801 2.797731 27 6 0 1.247079 9.243676 1.993658 28 6 0 1.349119 9.725637 0.697482 29 6 0 0.418740 10.595250 0.149050 30 6 0 -0.651658 10.995791 0.941800 31 6 0 -0.751200 10.512508 2.236059 32 1 0 4.063585 12.240951 4.877313 33 1 0 0.069807 12.810141 3.853163 34 1 0 1.018965 7.872687 5.320252 35 1 0 -2.098633 8.958669 4.150992 36 1 0 -2.715101 7.262416 9.017289 37 1 0 -1.179715 6.586930 10.490852 38 1 0 0.397438 5.479943 12.012697 39 1 0 3.150578 4.908584 8.751950 40 1 0 1.553082 6.010490 7.220109 41 1 0 1.996145 8.568481 2.387279 42 1 0 0.533563 10.950596 -0.868308 43 1 0 -1.405623 11.680483 0.570737 44 1 0 -0.909609 10.855334 5.177136 45 1 0 0.183258 9.948508 6.235614 46 1 0 -0.412629 6.443315 3.702533 47 1 0 -2.183890 6.499852 3.644639 48 1 0 -1.230632 7.386449 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815546 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666381 4.235256 4.794097 0.000000 5 N 5.391370 3.498393 5.533226 3.009067 0.000000 6 N 6.202793 4.768920 5.629421 3.100477 1.358807 7 N 7.519711 4.617863 5.536183 4.786998 2.198833 8 N 2.566753 5.244443 7.459634 2.825757 4.557568 9 N 9.350839 12.652568 13.334232 9.093837 10.524615 10 C 7.376282 5.235593 5.597372 4.206179 2.082784 11 C 6.327637 3.401562 5.469708 4.119111 1.349246 12 C 3.972459 2.950614 5.860721 2.424649 1.446074 13 C 4.000683 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042832 5.860043 2.443376 3.833905 15 C 3.767951 3.930900 5.578226 2.919806 5.039314 16 C 1.742348 4.197275 7.167935 2.969643 4.318148 17 C 1.712320 6.232490 9.540816 5.020705 5.971518 18 C 2.547344 6.287463 8.829343 4.133204 5.499620 19 C 8.184517 11.527955 12.415800 8.054179 9.507599 20 C 3.979975 7.575143 9.565449 4.821161 6.289243 21 C 4.688270 8.676345 10.944447 6.175474 7.350301 22 C 6.063283 9.903559 11.766163 7.061600 8.292745 23 C 6.765808 10.172445 11.360301 6.845328 8.323752 24 C 6.302722 9.256756 10.039132 5.653983 7.404846 25 C 4.991037 7.933279 9.072593 4.508538 6.337396 26 C 5.214660 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644572 3.600323 28 C 7.550788 4.079922 1.348103 4.030078 4.540106 29 C 7.775780 3.621877 2.354912 4.943634 4.898438 30 C 6.844851 2.350077 3.612330 4.793937 4.380828 31 C 5.527015 1.360522 4.067947 3.680286 3.370761 32 H 8.294593 6.285083 5.964912 4.880449 3.124412 33 H 6.250700 2.769383 5.725969 4.666314 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438062 35 H 2.830379 2.320711 6.167154 3.359606 4.029045 36 H 2.443911 7.119841 10.617067 6.082143 6.871639 37 H 4.402370 8.693004 11.469479 6.695604 7.612430 38 H 6.755116 10.770190 12.824915 8.097171 9.170445 39 H 7.132956 9.697363 9.884954 5.816861 7.708554 40 H 4.943098 7.308537 8.042409 3.609883 5.765253 41 H 6.556842 4.514993 2.590546 2.250217 3.848021 42 H 8.806706 4.510222 2.597531 5.987398 5.856032 43 H 7.272413 2.562735 4.511868 5.762570 5.055968 44 H 3.719699 2.354841 6.374019 3.362200 2.057067 45 H 3.611630 3.923940 6.697460 2.600534 2.065955 46 H 4.260593 4.763987 5.509524 2.582267 5.225418 47 H 3.560721 4.512299 6.533371 3.917403 5.946630 48 H 4.658806 3.647505 4.815335 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866062 6.726686 0.000000 9 N 9.892125 12.128772 7.632263 0.000000 10 C 1.326771 1.359301 6.173302 10.967656 0.000000 11 C 2.214789 1.323288 5.804150 11.829616 2.083874 12 C 2.449415 3.602114 3.330338 10.001207 3.475952 13 C 3.203026 4.410138 2.984047 10.039976 4.215034 14 C 4.648233 5.826394 2.474176 10.050815 5.714619 15 C 5.693454 6.874760 3.148317 10.340970 6.713427 16 C 4.975648 6.488960 1.307299 8.894013 6.197610 17 C 6.471227 8.142334 2.311242 7.761457 7.739030 18 C 5.757189 7.666069 1.378989 6.862262 7.073787 19 C 8.954149 11.198374 6.480441 1.169301 10.083085 20 C 6.252308 8.352124 2.458021 5.398700 7.561365 21 C 7.303231 9.368907 3.740278 4.834670 8.578293 22 C 8.055948 10.203530 4.881412 3.514238 9.288466 23 C 7.896205 10.132906 5.088923 2.592984 9.093630 24 C 6.934441 9.201358 4.239309 3.514770 8.139915 25 C 6.051349 8.272643 2.855866 4.836300 7.326850 26 C 3.629138 4.128015 4.443361 11.399965 4.237974 27 C 3.940171 4.397931 5.220552 11.628252 4.353283 28 C 4.903515 4.788104 6.568936 12.959461 4.995245 29 C 5.533434 4.950003 7.231951 14.017214 5.501470 30 C 5.311440 4.698681 6.697932 13.837744 5.402207 31 C 4.416648 4.278986 5.365578 12.592384 4.795306 32 H 2.100548 2.149055 6.898311 10.995526 1.081499 33 H 3.241508 2.154194 6.142948 12.581498 3.146108 34 H 3.464464 5.386470 1.996142 8.220323 4.704298 35 H 5.078967 5.891251 3.324517 10.951200 6.020045 36 H 7.360307 9.005291 3.354861 7.717349 8.609490 37 H 7.719384 9.653960 4.089533 5.638146 8.979663 38 H 8.948748 11.053131 5.843913 3.495602 10.155078 39 H 7.093187 9.367285 4.875040 3.496971 8.227137 40 H 5.462935 7.667015 2.496225 5.650745 6.726150 41 H 3.852910 4.740710 4.980474 10.856374 4.379805 42 H 6.441987 5.622260 8.306461 15.031959 6.259019 43 H 6.091696 5.213282 7.450953 14.727377 6.097521 44 H 3.298611 3.921288 3.823446 10.734044 4.121202 45 H 2.632516 4.225005 2.736140 9.026220 3.836199 46 H 5.626653 7.055374 2.955867 9.605127 6.694589 47 H 6.660389 7.841780 3.453154 10.520266 7.714928 48 H 5.889606 6.772064 4.155998 11.298827 6.748032 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394841 2.910396 2.514708 1.500333 2.483947 17 C 7.097195 4.665213 4.789488 3.907882 4.700502 18 C 6.752720 4.300408 4.265616 3.664161 4.343744 19 C 10.826460 8.915056 8.948508 8.913052 9.234826 20 C 7.606428 5.292347 5.288231 4.924286 5.460381 21 C 8.636954 6.387209 6.563517 6.147282 6.741496 22 C 9.598548 7.465322 7.630942 7.343947 7.854141 23 C 9.655907 7.626076 7.650915 7.540937 7.912733 24 C 8.748198 6.738503 6.592392 6.587093 6.858824 25 C 7.686230 5.524745 5.327067 5.223711 5.555472 26 C 3.252572 2.522730 1.519439 2.531580 3.013199 27 C 3.901853 3.609173 2.533759 3.604254 3.642647 28 C 4.464429 4.744933 3.805773 4.752958 4.655994 29 C 4.516108 5.091702 4.348001 5.118654 5.136579 30 C 3.955617 4.385736 3.843151 4.429804 4.712377 31 C 3.280474 3.093660 2.554042 3.137767 3.689552 32 H 3.127972 4.465150 5.112067 6.634439 7.549210 33 H 1.081818 2.835320 3.696116 4.727706 5.892803 34 H 4.684854 2.641755 1.925449 2.490654 3.034816 35 H 4.659274 2.757717 2.164063 1.094464 2.151424 36 H 7.965612 5.605509 5.841498 4.944116 5.710941 37 H 8.836371 6.577489 6.872993 6.320295 7.014780 38 H 10.449385 8.351797 8.606142 8.278897 8.827536 39 H 9.031795 7.174473 6.919847 7.059921 7.207095 40 H 7.100945 4.990122 4.576309 4.590881 4.797950 41 H 4.392388 3.862853 2.732500 3.840445 3.757394 42 H 5.333020 6.139606 5.431476 6.168913 6.103258 43 H 4.450209 5.054825 4.690715 5.112632 5.449400 44 H 2.654832 1.091861 2.191283 2.684100 4.146066 45 H 3.293334 1.092533 2.170737 2.847178 4.224127 46 H 6.175624 4.193676 2.780531 2.165280 1.092561 47 H 6.760247 4.699647 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753254 10.334797 6.777230 27 C 4.871327 7.233314 6.581510 10.626100 7.424089 28 C 6.121986 8.517958 7.931631 11.975370 8.805236 29 C 6.565183 8.951715 8.557413 12.993810 9.577494 30 C 5.853062 8.155463 7.944947 12.765803 9.093030 31 C 4.509653 6.790832 6.584661 11.501693 7.752116 32 H 7.064421 8.521719 7.756474 10.193266 8.079518 33 H 5.514235 7.236801 7.077892 11.541423 8.081075 34 H 2.488366 4.249095 3.241473 7.155452 3.851220 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833422 2.704987 2.726183 4.579901 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771260 4.056150 2.687030 4.590163 2.152315 41 H 4.901614 7.161310 6.329641 9.897613 6.990266 42 H 7.629184 10.017769 9.635477 14.022762 10.651790 43 H 6.494494 8.698524 8.632660 13.637801 9.852164 44 H 3.084755 4.701802 4.655410 9.624156 5.808406 45 H 2.638944 3.937076 3.487878 7.937746 4.365935 46 H 2.766976 4.825592 4.180555 8.536405 5.059806 47 H 2.708563 4.544174 4.408536 9.406417 5.572402 48 H 3.437494 5.731135 5.398194 10.209329 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072676 9.121506 9.072825 7.945256 6.722274 27 C 8.779725 9.701898 9.458163 8.216736 7.113578 28 C 10.160802 11.087900 10.827325 9.568470 8.485931 29 C 10.891728 11.916415 11.784731 10.585183 9.424405 30 C 10.338812 11.457872 11.486555 10.383862 9.140114 31 C 8.975870 10.114294 10.197470 9.143243 7.870936 32 H 9.061010 9.637418 9.322216 8.368407 7.706122 33 H 9.089348 10.146019 10.312732 9.439425 8.297404 34 H 5.212459 6.096707 5.912687 4.755950 3.562433 35 H 6.809656 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227074 5.275315 5.303031 4.311719 37 H 1.085411 2.131281 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367152 9.176608 8.799597 7.502376 6.498113 42 H 11.971394 12.987708 12.831033 11.612759 10.471561 43 H 11.046839 12.216719 12.331116 11.278592 10.004509 44 H 6.798362 7.973109 8.295022 7.509532 6.250695 45 H 5.389919 6.443355 6.649803 5.852735 4.671700 46 H 6.402904 7.386546 7.277236 6.131824 4.910149 47 H 6.747113 7.899003 8.071535 7.124635 5.824920 48 H 7.806619 8.904873 8.910327 7.801078 6.525438 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123575 5.023130 5.582663 6.192714 6.266754 33 H 3.349688 4.190871 4.594467 4.329890 3.505483 34 H 3.189671 3.605257 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003110 4.067249 36 H 7.256184 8.303954 9.581469 9.978698 9.132875 37 H 8.384254 9.227672 10.590401 11.206006 10.530969 38 H 10.109968 10.736327 12.122941 12.919479 12.413297 39 H 8.162547 8.251717 9.556344 10.668224 10.607051 40 H 5.880363 6.153285 7.509234 8.503331 8.314522 41 H 2.149218 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886476 4.169326 5.142507 5.207092 4.245509 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366952 3.676534 4.786202 5.527837 5.329523 47 H 4.011891 4.693171 5.619037 5.980394 5.465029 48 H 2.673081 3.129212 3.896205 4.276423 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757247 0.000000 33 H 2.927147 4.162106 0.000000 34 H 4.428813 5.342999 5.237528 0.000000 35 H 2.810153 7.019534 4.429974 3.502277 0.000000 36 H 7.772071 9.374209 8.074724 5.289968 5.190198 37 H 9.150705 9.537923 9.184148 5.763894 6.831060 38 H 11.055710 10.491214 10.973474 7.134447 8.952000 39 H 9.438467 8.343261 9.794073 5.010612 8.070082 40 H 7.100608 7.114068 7.731215 2.713395 5.607696 41 H 3.368978 4.895060 4.883776 3.168807 4.475504 42 H 3.388161 6.865729 5.095612 6.928738 6.007462 43 H 2.136758 6.983765 3.771915 6.552544 4.550468 44 H 2.965225 5.171314 2.556058 3.554724 2.462537 45 H 4.145811 4.707145 3.725304 2.417711 3.245375 46 H 4.338606 7.418166 6.386854 2.590286 3.061165 47 H 4.487550 8.573835 6.703907 3.866606 2.511860 48 H 3.169498 7.583635 5.752456 3.683032 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232729 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325909 4.959039 4.305659 0.000000 40 H 4.797349 4.300956 4.958416 2.472393 0.000000 41 H 8.237638 8.926395 10.234432 7.432133 5.485970 42 H 11.039996 12.288508 13.995244 11.657789 9.532395 43 H 9.621761 11.153655 13.138347 11.556377 9.225883 44 H 5.560183 6.821129 8.793638 8.039169 5.806125 45 H 4.832524 5.591507 7.306752 6.366928 4.284114 46 H 5.849695 6.833032 8.404946 6.367767 4.052739 47 H 5.452436 6.920013 8.816340 7.554688 5.195038 48 H 6.739082 8.085731 9.890802 8.069300 5.696040 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216045 4.705935 0.000000 45 H 4.472216 7.182799 6.133117 1.771176 0.000000 46 H 3.471082 6.488717 6.182403 4.678392 4.365542 47 H 4.830411 6.896402 6.074003 4.789840 4.920343 48 H 3.436947 5.176189 4.688483 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8165663226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 541. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 910 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 541. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 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 0.000000601 0.000000514 0.000001775 2 9 -0.000000979 0.000000545 0.000001456 3 9 -0.000003139 0.000000060 -0.000001131 4 8 -0.000000623 -0.000000110 -0.000000432 5 7 0.000000054 0.000000005 -0.000000174 6 7 0.000000419 -0.000000395 -0.000001076 7 7 -0.000000101 -0.000000301 -0.000000870 8 7 0.000000492 0.000000020 0.000000458 9 7 0.000003116 -0.000001172 -0.000002215 10 6 0.000000427 -0.000000430 -0.000001169 11 6 0.000000108 0.000000047 0.000000065 12 6 0.000000117 0.000000018 0.000000320 13 6 -0.000000541 0.000000213 0.000000137 14 6 -0.000000744 0.000000444 0.000000920 15 6 -0.000001389 0.000000450 0.000000817 16 6 -0.000000032 0.000000435 0.000001001 17 6 0.000001385 0.000000323 0.000001362 18 6 0.000001166 -0.000000039 0.000000499 19 6 0.000002678 -0.000001020 -0.000001864 20 6 0.000001537 -0.000000252 -0.000000010 21 6 0.000002310 -0.000000263 0.000000116 22 6 0.000002692 -0.000000513 -0.000000415 23 6 0.000002336 -0.000000688 -0.000001197 24 6 0.000001539 -0.000000651 -0.000001383 25 6 0.000001145 -0.000000446 -0.000000786 26 6 -0.000001337 0.000000241 0.000000070 27 6 -0.000001988 0.000000097 -0.000000446 28 6 -0.000002523 0.000000148 -0.000000485 29 6 -0.000002789 0.000000447 0.000000140 30 6 -0.000002227 0.000000554 0.000000779 31 6 -0.000001566 0.000000453 0.000000851 32 1 0.000000421 -0.000000653 -0.000001931 33 1 -0.000000047 0.000000127 0.000000520 34 1 -0.000000029 -0.000000256 -0.000000394 35 1 -0.000000740 0.000000622 0.000001451 36 1 0.000001884 0.000000290 0.000001714 37 1 0.000002612 -0.000000097 0.000000719 38 1 0.000003310 -0.000000558 -0.000000290 39 1 0.000001248 -0.000000814 -0.000001952 40 1 0.000000534 -0.000000356 -0.000000943 41 1 -0.000001815 -0.000000048 -0.000000981 42 1 -0.000003269 0.000000505 0.000000072 43 1 -0.000002300 0.000000762 0.000001298 44 1 0.000000222 0.000000290 0.000000976 45 1 0.000000759 -0.000000042 0.000000184 46 1 -0.000001454 0.000000281 0.000000253 47 1 -0.000001473 0.000000637 0.000001338 48 1 -0.000002004 0.000000579 0.000000855 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003310 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000053 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 96 DE= 3.18D-12 DEPred=-9.25D-12 R=-3.44D-01 Trust test=-3.44D-01 RLast= 6.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 ITU= -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00171 0.00262 0.00318 0.00359 0.00569 Eigenvalues --- 0.00795 0.00842 0.00964 0.01256 0.01609 Eigenvalues --- 0.01698 0.01826 0.01932 0.01943 0.02045 Eigenvalues --- 0.02052 0.02112 0.02121 0.02128 0.02144 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02235 0.02244 0.02262 0.02288 0.02355 Eigenvalues --- 0.02441 0.02519 0.03633 0.04502 0.04596 Eigenvalues --- 0.04976 0.05104 0.05387 0.05488 0.05586 Eigenvalues --- 0.05622 0.05917 0.06490 0.06998 0.07216 Eigenvalues --- 0.08246 0.08370 0.08776 0.09507 0.12435 Eigenvalues --- 0.14659 0.15108 0.15645 0.15722 0.15929 Eigenvalues --- 0.15988 0.15997 0.16002 0.16011 0.16035 Eigenvalues --- 0.16056 0.16073 0.16129 0.16484 0.18123 Eigenvalues --- 0.18580 0.19391 0.20253 0.22035 0.22243 Eigenvalues --- 0.22863 0.22895 0.23525 0.23775 0.23825 Eigenvalues --- 0.24195 0.24534 0.24902 0.24970 0.25168 Eigenvalues --- 0.25248 0.25457 0.25766 0.26324 0.26795 Eigenvalues --- 0.28992 0.29749 0.29942 0.30910 0.32741 Eigenvalues --- 0.33511 0.33636 0.34451 0.34517 0.34541 Eigenvalues --- 0.34648 0.34848 0.35110 0.35273 0.35394 Eigenvalues --- 0.35428 0.35467 0.35491 0.35520 0.35618 Eigenvalues --- 0.35806 0.35957 0.36387 0.36859 0.37482 Eigenvalues --- 0.38964 0.41323 0.41549 0.41948 0.42324 Eigenvalues --- 0.43139 0.45083 0.45258 0.45895 0.45994 Eigenvalues --- 0.46372 0.46699 0.46915 0.47099 0.47674 Eigenvalues --- 0.48004 0.48713 0.48994 0.50758 0.51826 Eigenvalues --- 0.52185 0.53351 0.54441 0.55498 0.58442 Eigenvalues --- 0.62744 0.67288 1.23252 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-3.40586370D-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= 1.70784283D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000095 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-6.326846D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890922 8.120055 6.735566 2 9 0 -1.792284 10.948068 2.995956 3 9 0 2.395541 9.331945 -0.055777 4 8 0 1.184364 8.321256 4.471357 5 7 0 1.088253 11.290221 4.951495 6 7 0 2.380360 11.058416 5.302325 7 7 0 2.202653 12.983979 4.100515 8 7 0 -0.465263 7.306575 6.529040 9 7 0 3.545360 3.962383 12.095252 10 6 0 2.996075 12.105591 4.768809 11 6 0 1.008402 12.429734 4.233442 12 6 0 0.044445 10.326071 5.219840 13 6 0 0.057026 9.133084 4.227820 14 6 0 -1.258192 8.307034 4.409633 15 6 0 -1.273048 7.083615 3.494302 16 6 0 -1.414258 7.885437 5.841030 17 6 0 -2.157941 7.390900 8.100526 18 6 0 -0.863406 7.021897 7.818245 19 6 0 2.793417 4.484321 11.367635 20 6 0 0.071501 6.373063 8.738634 21 6 0 -0.238775 6.213872 10.098966 22 6 0 0.646700 5.595321 10.963375 23 6 0 1.877528 5.119688 10.482012 24 6 0 2.200556 5.275774 9.125384 25 6 0 1.305182 5.895228 8.269613 26 6 0 0.174644 9.632800 2.797734 27 6 0 1.247087 9.243677 1.993662 28 6 0 1.349127 9.725639 0.697486 29 6 0 0.418746 10.595249 0.149053 30 6 0 -0.651654 10.995787 0.941802 31 6 0 -0.751196 10.512504 2.236062 32 1 0 4.063571 12.240973 4.877280 33 1 0 0.069777 12.810146 3.853179 34 1 0 1.018973 7.872684 5.320255 35 1 0 -2.098628 8.958664 4.150987 36 1 0 -2.715093 7.262439 9.017294 37 1 0 -1.179697 6.586970 10.490859 38 1 0 0.397451 5.479973 12.012703 39 1 0 3.150554 4.908534 8.751940 40 1 0 1.553062 6.010449 7.220099 41 1 0 1.996154 8.568485 2.387285 42 1 0 0.533570 10.950597 -0.868304 43 1 0 -1.405621 11.680478 0.570739 44 1 0 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6.232477 9.540813 5.020701 5.971505 18 C 2.547344 6.287455 8.829341 4.133202 5.499620 19 C 8.184518 11.527952 12.415800 8.054178 9.507614 20 C 3.979976 7.575137 9.565448 4.821159 6.289249 21 C 4.688270 8.676333 10.944441 6.175466 7.350292 22 C 6.063284 9.903549 11.766159 7.061593 8.292741 23 C 6.765808 10.172441 11.360301 6.845326 8.323764 24 C 6.302722 9.256758 10.039136 5.653987 7.404873 25 C 4.991036 7.933280 9.072597 4.508543 6.337422 26 C 5.214654 2.374453 3.628418 2.353868 2.867126 27 C 6.393066 3.625923 2.350944 2.644573 3.600325 28 C 7.550783 4.079922 1.348103 4.030079 4.540106 29 C 7.775773 3.621877 2.354912 4.943635 4.898435 30 C 6.844842 2.350077 3.612331 4.793937 4.380822 31 C 5.527005 1.360522 4.067947 3.680286 3.370755 32 H 8.294586 6.285063 5.964882 4.880450 3.124413 33 H 6.250668 2.769375 5.725993 4.666325 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438073 35 H 2.830379 2.320704 6.167150 3.359607 4.029041 36 H 2.443912 7.119828 10.617064 6.082138 6.871622 37 H 4.402370 8.692986 11.469470 6.695592 7.612406 38 H 6.755117 10.770177 12.824908 8.097162 9.170434 39 H 7.132956 9.697369 9.884962 5.816869 7.708593 40 H 4.943096 7.308543 8.042418 3.609897 5.765294 41 H 6.556840 4.514992 2.590546 2.250218 3.848026 42 H 8.806699 4.510223 2.597531 5.987398 5.856028 43 H 7.272402 2.562736 4.511869 5.762570 5.055960 44 H 3.719671 2.354845 6.374026 3.362200 2.057067 45 H 3.611621 3.923941 6.697458 2.600530 2.065956 46 H 4.260601 4.763985 5.509526 2.582267 5.225421 47 H 3.560735 4.512294 6.533369 3.917404 5.946629 48 H 4.658813 3.647504 4.815331 3.288236 5.186482 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866077 6.726695 0.000000 9 N 9.892157 12.128803 7.632262 0.000000 10 C 1.326771 1.359301 6.173316 10.967695 0.000000 11 C 2.214789 1.323288 5.804155 11.829634 2.083874 12 C 2.449415 3.602114 3.330339 10.001211 3.475953 13 C 3.203021 4.410137 2.984047 10.039975 4.215030 14 C 4.648232 5.826389 2.474175 10.050813 5.714616 15 C 5.693451 6.874757 3.148311 10.340962 6.713422 16 C 4.975653 6.488956 1.307299 8.894012 6.197612 17 C 6.471227 8.142321 2.311242 7.761457 7.739027 18 C 5.757200 7.666071 1.378988 6.862262 7.073797 19 C 8.954180 11.198403 6.480441 1.169301 10.083122 20 C 6.252326 8.352135 2.458021 5.398700 7.561384 21 C 7.303235 9.368902 3.740277 4.834670 8.578298 22 C 8.055959 10.203533 4.881411 3.514238 9.288478 23 C 7.896233 10.132930 5.088922 2.592984 9.093662 24 C 6.934483 9.201398 4.239309 3.514771 8.139963 25 C 6.051389 8.272679 2.855866 4.836300 7.326893 26 C 3.629123 4.128009 4.443360 11.399965 4.237960 27 C 3.940156 4.397930 5.220552 11.628252 4.353269 28 C 4.903496 4.788099 6.568935 12.959461 4.995226 29 C 5.533413 4.949990 7.231948 14.017214 5.501445 30 C 5.311420 4.698664 6.697929 13.837743 5.402182 31 C 4.416631 4.278971 5.365576 12.592383 4.795287 32 H 2.100548 2.149055 6.898328 10.995577 1.081499 33 H 3.241508 2.154194 6.142947 12.581509 3.146108 34 H 3.464475 5.386483 1.996145 8.220320 4.704310 35 H 5.078963 5.891241 3.324518 10.951200 6.020038 36 H 7.360304 9.005274 3.354861 7.717348 8.609483 37 H 7.719373 9.653937 4.089531 5.638147 8.979650 38 H 8.948750 11.053125 5.843912 3.495601 10.155081 39 H 7.093243 9.367341 4.875040 3.496971 8.227201 40 H 5.462990 7.667066 2.496225 5.650747 6.726208 41 H 3.852898 4.740715 4.980475 10.856373 4.379797 42 H 6.441965 5.622245 8.306459 15.031959 6.258992 43 H 6.091676 5.213260 7.450950 14.727376 6.097495 44 H 3.298613 3.921289 3.823440 10.734041 4.121203 45 H 2.632520 4.225007 2.736144 9.026222 3.836202 46 H 5.626653 7.055377 2.955860 9.605116 6.694589 47 H 6.660387 7.841775 3.453148 10.520257 7.714924 48 H 5.889597 6.772057 4.155993 11.298817 6.748021 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097176 4.665199 4.789482 3.907881 4.700506 18 C 6.752716 4.300402 4.265613 3.664159 4.343742 19 C 10.826476 8.915059 8.948508 8.913050 9.234817 20 C 7.606431 5.292344 5.288229 4.924284 5.460377 21 C 8.636942 6.387195 6.563509 6.147280 6.741496 22 C 9.598542 7.465312 7.630935 7.343945 7.854139 23 C 9.655919 7.626078 7.650914 7.540934 7.912726 24 C 8.748227 6.738515 6.592396 6.587092 6.858812 25 C 7.686255 5.524757 5.327072 5.223709 5.555460 26 C 3.252576 2.522731 1.519439 2.531579 3.013198 27 C 3.901864 3.609175 2.533759 3.604253 3.642646 28 C 4.464438 4.744934 3.805773 4.752956 4.655993 29 C 4.516111 5.091703 4.348000 5.118651 5.136578 30 C 3.955614 4.385736 3.843150 4.429801 4.712375 31 C 3.280470 3.093661 2.554041 3.137763 3.689550 32 H 3.127972 4.465151 5.112061 6.634435 7.549204 33 H 1.081818 2.835320 3.696120 4.727702 5.892804 34 H 4.684867 2.641760 1.925451 2.490657 3.034814 35 H 4.659266 2.757718 2.164063 1.094464 2.151424 36 H 7.965588 5.605492 5.841491 4.944115 5.710947 37 H 8.836342 6.577465 6.872979 6.320292 7.014784 38 H 10.449370 8.351782 8.606132 8.278895 8.827536 39 H 9.031838 7.174493 6.919855 7.059920 7.207080 40 H 7.100986 4.990146 4.576320 4.590879 4.797932 41 H 4.392402 3.862855 2.732500 3.840445 3.757394 42 H 5.333022 6.139607 5.431475 6.168910 6.103257 43 H 4.450201 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684095 4.146064 45 H 3.293334 1.092533 2.170737 2.847182 4.224128 46 H 6.175630 4.193677 2.780532 2.165280 1.092561 47 H 6.760244 4.699646 3.506522 2.169802 1.092244 48 H 5.800589 4.238800 2.808478 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485134 3.715271 1.403666 26 C 3.852212 6.211817 5.753250 10.334796 6.777228 27 C 4.871325 7.233310 6.581508 10.626099 7.424087 28 C 6.121984 8.517953 7.931628 11.975370 8.805235 29 C 6.565179 8.951708 8.557409 12.993809 9.577491 30 C 5.853057 8.155454 7.944942 12.765802 9.093026 31 C 4.509648 6.790823 6.584656 11.501692 7.752112 32 H 7.064426 8.521721 7.756489 10.193314 8.079545 33 H 5.514224 7.236775 7.077881 11.541431 8.081071 34 H 2.488369 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161308 6.329640 9.897612 6.990265 42 H 7.629180 10.017763 9.635473 14.022761 10.651787 43 H 6.494488 8.698515 8.632654 13.637799 9.852160 44 H 3.084743 4.701777 4.655395 9.624151 5.808395 45 H 2.638945 3.937064 3.487875 7.937747 4.365934 46 H 2.766976 4.825596 4.180552 8.536394 5.059799 47 H 2.708564 4.544183 4.408536 9.406409 5.572398 48 H 3.437493 5.731139 5.398192 10.209320 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072668 9.121500 9.072823 7.945259 6.722278 27 C 8.779719 9.701892 9.458162 8.216740 7.113582 28 C 10.160796 11.087894 10.827324 9.568474 8.485935 29 C 10.891720 11.916408 11.784729 10.585186 9.424407 30 C 10.338803 11.457865 11.486553 10.383865 9.140116 31 C 8.975861 10.114286 10.197468 9.143245 7.870938 32 H 9.061023 9.637440 9.322259 8.368465 7.706173 33 H 9.089329 10.146005 10.312737 9.439445 8.297422 34 H 5.212453 6.096701 5.912684 4.755952 3.562437 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176603 8.799596 7.502380 6.498118 42 H 11.971386 12.987701 12.831032 11.612762 10.471564 43 H 11.046829 12.216711 12.331114 11.278595 10.004511 44 H 6.798340 7.973092 8.295016 7.509536 6.250699 45 H 5.389905 6.443344 6.649803 5.852746 4.671713 46 H 6.402902 7.386541 7.277226 6.131809 4.910133 47 H 6.747117 7.899004 8.071528 7.124620 5.824905 48 H 7.806617 8.904870 8.910318 7.801065 6.525426 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123556 5.023108 5.582633 6.192680 6.266723 33 H 3.349700 4.190890 4.594488 4.329907 3.505492 34 H 3.189673 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067243 36 H 7.256178 8.303950 9.581464 9.978691 9.132866 37 H 8.384241 9.227661 10.590390 11.205993 10.530954 38 H 10.109959 10.736318 12.122933 12.919469 12.413286 39 H 8.162555 8.251725 9.556352 10.668232 10.607059 40 H 5.880372 6.153295 7.509242 8.503338 8.314529 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886483 4.169333 5.142515 5.207100 4.245516 45 H 3.452359 4.429749 5.663903 6.125356 5.460619 46 H 3.366954 3.676536 4.786204 5.527838 5.329524 47 H 4.011890 4.693170 5.619035 5.980391 5.465025 48 H 2.673080 3.129210 3.896203 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757223 0.000000 33 H 2.927153 4.162106 0.000000 34 H 4.428814 5.343010 5.237540 0.000000 35 H 2.810147 7.019526 4.429964 3.502281 0.000000 36 H 7.772061 9.374209 8.074692 5.289966 5.190198 37 H 9.150689 9.537918 9.184112 5.763884 6.831058 38 H 11.055699 10.491226 10.973452 7.134439 8.951999 39 H 9.438475 8.343336 9.794107 5.010617 8.070083 40 H 7.100615 7.114134 7.731247 2.713407 5.607697 41 H 3.368978 4.895044 4.883796 3.168807 4.475503 42 H 3.388161 6.865691 5.095628 6.928739 6.007457 43 H 2.136758 6.983732 3.771918 6.552546 4.550462 44 H 2.965232 5.171316 2.556056 3.554726 2.462534 45 H 4.145811 4.707150 3.725302 2.417712 3.245382 46 H 4.338607 7.418164 6.386859 2.590282 3.061165 47 H 4.487547 8.573830 6.703904 3.866605 2.511860 48 H 3.169497 7.583621 5.752460 3.683028 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926385 10.234424 7.432141 5.485980 42 H 11.039989 12.288495 13.995234 11.657796 9.532402 43 H 9.621751 11.153639 13.138336 11.556384 9.225889 44 H 5.560155 6.821096 8.793615 8.039182 5.806140 45 H 4.832511 5.591483 7.306736 6.366946 4.284139 46 H 5.849700 6.833034 8.404944 6.367747 4.052716 47 H 5.452448 6.920025 8.816346 7.554667 5.195014 48 H 6.739087 8.085733 9.890800 8.069284 5.696023 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632111 6.216053 4.705942 0.000000 45 H 4.472213 7.182798 6.133118 1.771177 0.000000 46 H 3.471085 6.488719 6.182404 4.678389 4.365541 47 H 4.830411 6.896399 6.073999 4.789835 4.920345 48 H 3.436945 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171883645 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000004 0.000005 -0.000006 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3192. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3586 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3192. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3117 1592. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 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 0.000000801 0.000000526 0.000001956 2 9 -0.000001029 0.000000710 0.000001459 3 9 -0.000003050 0.000000050 -0.000001198 4 8 -0.000000650 -0.000000054 -0.000000623 5 7 0.000000525 -0.000000189 -0.000000164 6 7 0.000000307 -0.000000353 -0.000000946 7 7 0.000000199 -0.000000173 -0.000000592 8 7 0.000000381 0.000000090 0.000000327 9 7 0.000003004 -0.000001174 -0.000002354 10 6 0.000000149 -0.000000471 -0.000001386 11 6 -0.000000057 -0.000000139 -0.000000353 12 6 0.000000196 0.000000002 0.000000275 13 6 -0.000000532 0.000000257 0.000000329 14 6 -0.000000734 0.000000208 0.000000903 15 6 -0.000001474 0.000000581 0.000000867 16 6 0.000000140 0.000000223 0.000000982 17 6 0.000001304 0.000000162 0.000001434 18 6 0.000001044 0.000000145 0.000000623 19 6 0.000002750 -0.000000905 -0.000001736 20 6 0.000001523 -0.000000208 -0.000000022 21 6 0.000002286 -0.000000264 0.000000189 22 6 0.000002713 -0.000000538 -0.000000421 23 6 0.000002296 -0.000000738 -0.000001195 24 6 0.000001583 -0.000000687 -0.000001384 25 6 0.000001178 -0.000000419 -0.000000818 26 6 -0.000001420 0.000000249 0.000000373 27 6 -0.000001839 0.000000131 -0.000000507 28 6 -0.000002708 0.000000266 -0.000000472 29 6 -0.000002700 0.000000422 0.000000097 30 6 -0.000002202 0.000000578 0.000000806 31 6 -0.000001472 0.000000474 0.000000705 32 1 0.000000317 -0.000000694 -0.000001870 33 1 -0.000000196 0.000000274 0.000000572 34 1 -0.000000377 0.000000012 -0.000000521 35 1 -0.000000626 0.000000535 0.000001514 36 1 0.000001841 0.000000289 0.000001686 37 1 0.000002612 -0.000000151 0.000000749 38 1 0.000003281 -0.000000555 -0.000000294 39 1 0.000001262 -0.000000820 -0.000001993 40 1 0.000000585 -0.000000403 -0.000000923 41 1 -0.000001806 -0.000000092 -0.000000994 42 1 -0.000003309 0.000000472 0.000000097 43 1 -0.000002278 0.000000722 0.000001294 44 1 0.000000368 0.000000239 0.000000909 45 1 0.000000716 -0.000000017 0.000000228 46 1 -0.000001429 0.000000289 0.000000284 47 1 -0.000001453 0.000000628 0.000001305 48 1 -0.000002021 0.000000511 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003309 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000055 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 97 DE= -1.46D-11 DEPred=-6.33D-12 R= 2.30D+00 Trust test= 2.30D+00 RLast= 5.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 ITU= 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00172 0.00229 0.00305 0.00359 0.00567 Eigenvalues --- 0.00792 0.00839 0.00962 0.01248 0.01605 Eigenvalues --- 0.01697 0.01826 0.01932 0.02003 0.02045 Eigenvalues --- 0.02070 0.02111 0.02122 0.02128 0.02149 Eigenvalues --- 0.02174 0.02187 0.02208 0.02217 0.02227 Eigenvalues --- 0.02237 0.02244 0.02262 0.02288 0.02374 Eigenvalues --- 0.02444 0.02524 0.03639 0.04517 0.04601 Eigenvalues --- 0.04970 0.05109 0.05390 0.05535 0.05589 Eigenvalues --- 0.05628 0.05924 0.06469 0.06983 0.07207 Eigenvalues --- 0.08295 0.08356 0.08878 0.09504 0.12416 Eigenvalues --- 0.14639 0.15285 0.15637 0.15695 0.15928 Eigenvalues --- 0.15987 0.15997 0.16002 0.16011 0.16036 Eigenvalues --- 0.16060 0.16069 0.16133 0.16475 0.18269 Eigenvalues --- 0.18382 0.19354 0.20225 0.22036 0.22267 Eigenvalues --- 0.22866 0.22918 0.23576 0.23774 0.23819 Eigenvalues --- 0.24203 0.24540 0.24890 0.24972 0.25170 Eigenvalues --- 0.25235 0.25445 0.25769 0.26331 0.26788 Eigenvalues --- 0.29052 0.29744 0.29926 0.30913 0.32704 Eigenvalues --- 0.33511 0.33610 0.34452 0.34517 0.34542 Eigenvalues --- 0.34649 0.34844 0.35135 0.35276 0.35393 Eigenvalues --- 0.35430 0.35468 0.35493 0.35520 0.35637 Eigenvalues --- 0.35796 0.35957 0.36397 0.36851 0.37493 Eigenvalues --- 0.38983 0.41287 0.41548 0.41958 0.42323 Eigenvalues --- 0.43175 0.45123 0.45323 0.45903 0.46077 Eigenvalues --- 0.46382 0.46700 0.46915 0.47102 0.47675 Eigenvalues --- 0.48003 0.48703 0.49113 0.50756 0.51834 Eigenvalues --- 0.52165 0.53343 0.54430 0.55465 0.58448 Eigenvalues --- 0.62726 0.67323 1.23223 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-3.78130719D-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= 1.72250831D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001804 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11499 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000085 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.917973D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890930 8.120036 6.735565 2 9 0 -1.792290 10.948074 2.995952 3 9 0 2.395534 9.331944 -0.055778 4 8 0 1.184356 8.321257 4.471352 5 7 0 1.088262 11.290213 4.951494 6 7 0 2.380361 11.058403 5.302348 7 7 0 2.202686 12.983958 4.100521 8 7 0 -0.465263 7.306581 6.529042 9 7 0 3.545373 3.962402 12.095253 10 6 0 2.996092 12.105570 4.768834 11 6 0 1.008430 12.429721 4.233431 12 6 0 0.044442 10.326074 5.219835 13 6 0 0.057019 9.133086 4.227818 14 6 0 -1.258199 8.307037 4.409635 15 6 0 -1.273060 7.083620 3.494301 16 6 0 -1.414262 7.885437 5.841031 17 6 0 -2.157948 7.390881 8.100523 18 6 0 -0.863408 7.021894 7.818245 19 6 0 2.793427 4.484338 11.367637 20 6 0 0.071502 6.373065 8.738635 21 6 0 -0.238781 6.213856 10.098963 22 6 0 0.646697 5.595311 10.963372 23 6 0 1.877535 5.119700 10.482014 24 6 0 2.200570 5.275802 9.125389 25 6 0 1.305194 5.895252 8.269618 26 6 0 0.174636 9.632802 2.797731 27 6 0 1.247079 9.243678 1.993660 28 6 0 1.349120 9.725639 0.697483 29 6 0 0.418740 10.595250 0.149050 30 6 0 -0.651660 10.995790 0.941798 31 6 0 -0.751203 10.512507 2.236058 32 1 0 4.063586 12.240946 4.877323 33 1 0 0.069814 12.810139 3.853152 34 1 0 1.018964 7.872690 5.320253 35 1 0 -2.098635 8.958668 4.150993 36 1 0 -2.715102 7.262411 9.017288 37 1 0 -1.179711 6.586936 10.490853 38 1 0 0.397442 5.479949 12.012698 39 1 0 3.150576 4.908578 8.751948 40 1 0 1.553079 6.010484 7.220107 41 1 0 1.996145 8.568485 2.387282 42 1 0 0.533564 10.950596 -0.868308 43 1 0 -1.405626 11.680480 0.570734 44 1 0 -0.909611 10.855337 5.177132 45 1 0 0.183252 9.948512 6.235614 46 1 0 -0.412628 6.443317 3.702532 47 1 0 -2.183889 6.499851 3.644639 48 1 0 -1.230633 7.386450 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815549 0.000000 3 F 8.691247 5.427965 0.000000 4 O 4.666380 4.235257 4.794096 0.000000 5 N 5.391373 3.498398 5.533223 3.009065 0.000000 6 N 6.202791 4.768926 5.629424 3.100476 1.358807 7 N 7.519715 4.617871 5.536173 4.786991 2.198833 8 N 2.566753 5.244445 7.459633 2.825756 4.557568 9 N 9.350839 12.652571 13.334230 9.093837 10.524614 10 C 7.376282 5.235601 5.597370 4.206175 2.082784 11 C 6.327643 3.401568 5.469698 4.119105 1.349246 12 C 3.972461 2.950615 5.860719 2.424649 1.446074 13 C 4.000684 2.869080 4.884403 1.410413 2.498072 14 C 2.847934 3.042833 5.860044 2.443376 3.833906 15 C 3.767951 3.930898 5.578226 2.919807 5.039314 16 C 1.742348 4.197277 7.167935 2.969642 4.318148 17 C 1.712320 6.232493 9.540816 5.020704 5.971520 18 C 2.547344 6.287466 8.829342 4.133204 5.499620 19 C 8.184517 11.527958 12.415798 8.054179 9.507598 20 C 3.979975 7.575146 9.565448 4.821161 6.289243 21 C 4.688269 8.676346 10.944444 6.175472 7.350298 22 C 6.063283 9.903561 11.766161 7.061599 8.292742 23 C 6.765808 10.172447 11.360299 6.845328 8.323751 24 C 6.302722 9.256760 10.039130 5.653985 7.404848 25 C 4.991036 7.933283 9.072592 4.508539 6.337398 26 C 5.214660 2.374453 3.628419 2.353868 2.867127 27 C 6.393071 3.625923 2.350944 2.644571 3.600321 28 C 7.550789 4.079922 1.348103 4.030078 4.540104 29 C 7.775782 3.621876 2.354912 4.943634 4.898439 30 C 6.844853 2.350077 3.612330 4.793937 4.380830 31 C 5.527016 1.360522 4.067947 3.680286 3.370764 32 H 8.294592 6.285091 5.964913 4.880445 3.124412 33 H 6.250709 2.769388 5.725954 4.666308 2.133955 34 H 4.165520 4.771113 5.738126 0.974269 3.438059 35 H 2.830379 2.320712 6.167156 3.359607 4.029047 36 H 2.443911 7.119845 10.617067 6.082143 6.871641 37 H 4.402370 8.693005 11.469477 6.695601 7.612425 38 H 6.755116 10.770192 12.824912 8.097170 9.170442 39 H 7.132956 9.697367 9.884953 5.816863 7.708557 40 H 4.943098 7.308542 8.042409 3.609887 5.765258 41 H 6.556842 4.514993 2.590545 2.250216 3.848018 42 H 8.806708 4.510222 2.597532 5.987397 5.856033 43 H 7.272416 2.562735 4.511868 5.762570 5.055971 44 H 3.719705 2.354840 6.374015 3.362200 2.057068 45 H 3.611629 3.923940 6.697460 2.600536 2.065955 46 H 4.260593 4.763986 5.509523 2.582267 5.225417 47 H 3.560720 4.512298 6.533373 3.917404 5.946630 48 H 4.658805 3.647502 4.815337 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866058 6.726684 0.000000 9 N 9.892120 12.128768 7.632263 0.000000 10 C 1.326771 1.359301 6.173298 10.967648 0.000000 11 C 2.214789 1.323288 5.804151 11.829616 2.083874 12 C 2.449414 3.602114 3.330340 10.001210 3.475952 13 C 3.203026 4.410136 2.984047 10.039976 4.215034 14 C 4.648233 5.826394 2.474176 10.050815 5.714619 15 C 5.693454 6.874758 3.148317 10.340970 6.713425 16 C 4.975646 6.488960 1.307299 8.894013 6.197609 17 C 6.471224 8.142337 2.311242 7.761457 7.739029 18 C 5.757185 7.666069 1.378989 6.862262 7.073783 19 C 8.954144 11.198370 6.480441 1.169301 10.083078 20 C 6.252302 8.352122 2.458021 5.398700 7.561360 21 C 7.303222 9.368903 3.740278 4.834670 8.578285 22 C 8.055939 10.203526 4.881412 3.514238 9.288457 23 C 7.896199 10.132903 5.088923 2.592984 9.093623 24 C 6.934439 9.201357 4.239310 3.514770 8.139912 25 C 6.051347 8.272643 2.855866 4.836300 7.326847 26 C 3.629142 4.128013 4.443361 11.399966 4.237977 27 C 3.940174 4.397924 5.220551 11.628251 4.353282 28 C 4.903519 4.788097 6.568935 12.959459 4.995246 29 C 5.533440 4.950001 7.231951 14.017214 5.501474 30 C 5.311447 4.698684 6.697933 13.837745 5.402213 31 C 4.416654 4.278989 5.365579 12.592385 4.795312 32 H 2.100548 2.149055 6.898305 10.995515 1.081499 33 H 3.241508 2.154194 6.142950 12.581501 3.146108 34 H 3.464461 5.386465 1.996141 8.220323 4.704293 35 H 5.078968 5.891254 3.324517 10.951200 6.020047 36 H 7.360304 9.005295 3.354861 7.717349 8.609489 37 H 7.719373 9.653955 4.089532 5.638147 8.979653 38 H 8.948738 11.053126 5.843913 3.495602 10.155068 39 H 7.093188 9.367285 4.875040 3.496971 8.227135 40 H 5.462937 7.667017 2.496226 5.650745 6.726151 41 H 3.852911 4.740701 4.980473 10.856372 4.379801 42 H 6.441993 5.622258 8.306461 15.031958 6.259023 43 H 6.091704 5.213287 7.450954 14.727378 6.097530 44 H 3.298611 3.921290 3.823451 10.734050 4.121202 45 H 2.632515 4.225006 2.736141 9.026225 3.836198 46 H 5.626652 7.055370 2.955868 9.605128 6.694586 47 H 6.660388 7.841780 3.453154 10.520265 7.714927 48 H 5.889608 6.772062 4.155999 11.298828 6.748032 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431182 1.551605 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394843 2.910397 2.514708 1.500333 2.483947 17 C 7.097200 4.665216 4.789489 3.907882 4.700501 18 C 6.752722 4.300411 4.265617 3.664161 4.343744 19 C 10.826460 8.915059 8.948509 8.913052 9.234826 20 C 7.606430 5.292349 5.288232 4.924286 5.460382 21 C 8.636954 6.387209 6.563517 6.147282 6.741497 22 C 9.598548 7.465323 7.630942 7.343947 7.854142 23 C 9.655907 7.626079 7.650916 7.540937 7.912734 24 C 8.748200 6.738508 6.592394 6.587094 6.858823 25 C 7.686232 5.524750 5.327069 5.223711 5.555471 26 C 3.252568 2.522729 1.519439 2.531581 3.013198 27 C 3.901845 3.609172 2.533759 3.604255 3.642647 28 C 4.464420 4.744931 3.805773 4.752959 4.655995 29 C 4.516103 5.091701 4.348001 5.118655 5.136579 30 C 3.955616 4.385736 3.843151 4.429805 4.712376 31 C 3.280475 3.093660 2.554042 3.137767 3.689550 32 H 3.127972 4.465150 5.112067 6.634439 7.549209 33 H 1.081818 2.835320 3.696113 4.727707 5.892801 34 H 4.684851 2.641755 1.925449 2.490654 3.034816 35 H 4.659277 2.757717 2.164063 1.094464 2.151424 36 H 7.965619 5.605512 5.841499 4.944116 5.710940 37 H 8.836370 6.577487 6.872991 6.320295 7.014781 38 H 10.449384 8.351797 8.606141 8.278897 8.827537 39 H 9.031798 7.174479 6.919850 7.059922 7.207094 40 H 7.100949 4.990129 4.576313 4.590882 4.797949 41 H 4.392378 3.862851 2.732500 3.840446 3.757395 42 H 5.333014 6.139605 5.431476 6.168914 6.103258 43 H 4.450211 5.054825 4.690715 5.112633 5.449399 44 H 2.654833 1.091861 2.191283 2.684102 4.146067 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175620 4.193677 2.780531 2.165280 1.092562 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753254 10.334798 6.777230 27 C 4.871327 7.233315 6.581510 10.626099 7.424088 28 C 6.121986 8.517958 7.931631 11.975369 8.805236 29 C 6.565184 8.951716 8.557414 12.993810 9.577494 30 C 5.853063 8.155465 7.944948 12.765804 9.093030 31 C 4.509654 6.790834 6.584663 11.501694 7.752118 32 H 7.064419 8.521715 7.756468 10.193256 8.079510 33 H 5.514239 7.236810 7.077898 11.541426 8.081080 34 H 2.488365 4.249095 3.241472 7.155453 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771261 4.056150 2.687030 4.590163 2.152315 41 H 4.901613 7.161310 6.329640 9.897611 6.990265 42 H 7.629185 10.017770 9.635478 14.022761 10.651790 43 H 6.494495 8.698527 8.632661 13.637802 9.852166 44 H 3.084760 4.701809 4.655416 9.624161 5.808412 45 H 2.638944 3.937077 3.487880 7.937750 4.365938 46 H 2.766976 4.825592 4.180556 8.536406 5.059807 47 H 2.708563 4.544173 4.408535 9.406417 5.572401 48 H 3.437494 5.731135 5.398195 10.209330 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072675 9.121506 9.072825 7.945257 6.722275 27 C 8.779723 9.701896 9.458162 8.216736 7.113578 28 C 10.160801 11.087898 10.827324 9.568470 8.485931 29 C 10.891727 11.916414 11.784731 10.585184 9.424405 30 C 10.338812 11.457873 11.486556 10.383864 9.140115 31 C 8.975871 10.114295 10.197471 9.143245 7.870938 32 H 9.060999 9.637406 9.322206 8.368401 7.706117 33 H 9.089352 10.146022 10.312735 9.439430 8.297409 34 H 5.212458 6.096706 5.912687 4.755952 3.562435 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367150 9.176606 8.799595 7.502375 6.498113 42 H 11.971393 12.987707 12.831033 11.612759 10.471562 43 H 11.046839 12.216720 12.331117 11.278594 10.004511 44 H 6.798366 7.973114 8.295028 7.509539 6.250702 45 H 5.389919 6.443356 6.649807 5.852742 4.671707 46 H 6.402906 7.386547 7.277237 6.131824 4.910149 47 H 6.747113 7.899004 8.071535 7.124633 5.824918 48 H 7.806620 8.904874 8.910327 7.801078 6.525438 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123579 5.023131 5.582666 6.192721 6.266763 33 H 3.349682 4.190860 4.594454 4.329880 3.505477 34 H 3.189671 3.605256 4.991235 5.874857 5.631661 35 H 2.730116 3.991130 4.939837 5.003112 4.067251 36 H 7.256185 8.303954 9.581469 9.978699 9.132878 37 H 8.384252 9.227670 10.590399 11.206004 10.530968 38 H 10.109967 10.736324 12.122939 12.919478 12.413296 39 H 8.162549 8.251718 9.556345 10.668225 10.607053 40 H 5.880366 6.153286 7.509234 8.503332 8.314524 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886474 4.169323 5.142503 5.207089 4.245506 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366951 3.676533 4.786200 5.527835 5.329521 47 H 4.011891 4.693172 5.619038 5.980394 5.465029 48 H 2.673081 3.129214 3.896207 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757254 0.000000 33 H 2.927144 4.162106 0.000000 34 H 4.428813 5.342993 5.237525 0.000000 35 H 2.810154 7.019536 4.429978 3.502277 0.000000 36 H 7.772073 9.374206 8.074735 5.289968 5.190198 37 H 9.150704 9.537910 9.184151 5.763891 6.831059 38 H 11.055709 10.491199 10.973477 7.134445 8.951999 39 H 9.438470 8.343256 9.794077 5.010614 8.070083 40 H 7.100611 7.114067 7.731220 2.713399 5.607697 41 H 3.368978 4.895058 4.883764 3.168806 4.475505 42 H 3.388161 6.865736 5.095601 6.928738 6.007464 43 H 2.136758 6.983775 3.771912 6.552545 4.550470 44 H 2.965223 5.171314 2.556060 3.554725 2.462539 45 H 4.145811 4.707144 3.725305 2.417713 3.245373 46 H 4.338604 7.418162 6.386850 2.590286 3.061165 47 H 4.487549 8.573834 6.703908 3.866605 2.511860 48 H 3.169496 7.583636 5.752453 3.683033 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926392 10.234429 7.432133 5.485971 42 H 11.039998 12.288506 13.995242 11.657789 9.532396 43 H 9.621764 11.153654 13.138348 11.556379 9.225885 44 H 5.560190 6.821131 8.793642 8.039177 5.806134 45 H 4.832526 5.591504 7.306752 6.366936 4.284124 46 H 5.849695 6.833034 8.404948 6.367766 4.052738 47 H 5.452435 6.920015 8.816342 7.554685 5.195035 48 H 6.739081 8.085731 9.890803 8.069300 5.696039 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632103 6.216042 4.705932 0.000000 45 H 4.472216 7.182799 6.133116 1.771176 0.000000 46 H 3.471082 6.488715 6.182401 4.678393 4.365543 47 H 4.830412 6.896403 6.074002 4.789841 4.920342 48 H 3.436950 5.176189 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8165206297 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000000 -0.000004 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2386. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2082 291. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000563 0.000000511 0.000001803 2 9 -0.000001008 0.000000515 0.000001503 3 9 -0.000003222 0.000000095 -0.000001081 4 8 -0.000000638 -0.000000142 -0.000000382 5 7 -0.000000080 -0.000000096 -0.000000219 6 7 0.000000442 -0.000000389 -0.000001102 7 7 -0.000000100 -0.000000384 -0.000000868 8 7 0.000000456 0.000000043 0.000000416 9 7 0.000003121 -0.000001162 -0.000002211 10 6 0.000000498 -0.000000376 -0.000001159 11 6 0.000000098 0.000000139 0.000000183 12 6 0.000000182 0.000000198 0.000000374 13 6 -0.000000637 0.000000071 0.000000124 14 6 -0.000000608 0.000000565 0.000000909 15 6 -0.000001427 0.000000369 0.000000804 16 6 0.000000045 0.000000393 0.000000998 17 6 0.000001394 0.000000349 0.000001351 18 6 0.000001158 -0.000000058 0.000000517 19 6 0.000002670 -0.000001046 -0.000001857 20 6 0.000001530 -0.000000242 -0.000000023 21 6 0.000002330 -0.000000291 0.000000128 22 6 0.000002657 -0.000000485 -0.000000441 23 6 0.000002370 -0.000000689 -0.000001202 24 6 0.000001497 -0.000000627 -0.000001391 25 6 0.000001161 -0.000000444 -0.000000779 26 6 -0.000001340 0.000000276 -0.000000002 27 6 -0.000002017 0.000000075 -0.000000468 28 6 -0.000002407 0.000000105 -0.000000572 29 6 -0.000002825 0.000000450 0.000000159 30 6 -0.000002208 0.000000558 0.000000770 31 6 -0.000001501 0.000000441 0.000000860 32 1 0.000000428 -0.000000650 -0.000001932 33 1 -0.000000076 0.000000075 0.000000481 34 1 -0.000000019 -0.000000234 -0.000000407 35 1 -0.000000760 0.000000652 0.000001430 36 1 0.000001884 0.000000291 0.000001721 37 1 0.000002610 -0.000000101 0.000000724 38 1 0.000003316 -0.000000562 -0.000000282 39 1 0.000001257 -0.000000816 -0.000001951 40 1 0.000000534 -0.000000357 -0.000000944 41 1 -0.000001817 -0.000000027 -0.000000969 42 1 -0.000003259 0.000000501 0.000000069 43 1 -0.000002305 0.000000763 0.000001299 44 1 0.000000213 0.000000279 0.000000974 45 1 0.000000758 -0.000000069 0.000000190 46 1 -0.000001452 0.000000301 0.000000259 47 1 -0.000001472 0.000000642 0.000001343 48 1 -0.000001992 0.000000589 0.000000854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003316 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000399 RMS 0.000000065 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 98 DE= -2.46D-11 DEPred=-6.92D-12 R= 3.55D+00 Trust test= 3.55D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 ITU= 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00163 0.00245 0.00322 0.00359 0.00571 Eigenvalues --- 0.00793 0.00839 0.00960 0.01250 0.01608 Eigenvalues --- 0.01698 0.01826 0.01931 0.01963 0.02045 Eigenvalues --- 0.02052 0.02112 0.02121 0.02128 0.02146 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02235 0.02244 0.02262 0.02287 0.02361 Eigenvalues --- 0.02442 0.02522 0.03624 0.04505 0.04598 Eigenvalues --- 0.04970 0.05112 0.05388 0.05524 0.05581 Eigenvalues --- 0.05624 0.05930 0.06435 0.06978 0.07211 Eigenvalues --- 0.08287 0.08359 0.08866 0.09494 0.12459 Eigenvalues --- 0.14641 0.15192 0.15624 0.15702 0.15929 Eigenvalues --- 0.15987 0.15996 0.16002 0.16011 0.16035 Eigenvalues --- 0.16056 0.16068 0.16131 0.16466 0.18161 Eigenvalues --- 0.18607 0.19378 0.20248 0.22035 0.22243 Eigenvalues --- 0.22868 0.22891 0.23545 0.23780 0.23828 Eigenvalues --- 0.24155 0.24544 0.24876 0.24971 0.25152 Eigenvalues --- 0.25231 0.25453 0.25773 0.26338 0.26786 Eigenvalues --- 0.29031 0.29742 0.29928 0.30903 0.32711 Eigenvalues --- 0.33513 0.33609 0.34451 0.34517 0.34542 Eigenvalues --- 0.34649 0.34845 0.35123 0.35276 0.35393 Eigenvalues --- 0.35427 0.35468 0.35492 0.35520 0.35635 Eigenvalues --- 0.35802 0.35957 0.36398 0.36858 0.37520 Eigenvalues --- 0.38982 0.41361 0.41567 0.41957 0.42324 Eigenvalues --- 0.43146 0.45110 0.45299 0.45905 0.46035 Eigenvalues --- 0.46383 0.46699 0.46916 0.47103 0.47676 Eigenvalues --- 0.48003 0.48710 0.49072 0.50740 0.51826 Eigenvalues --- 0.52176 0.53350 0.54427 0.55456 0.58448 Eigenvalues --- 0.62727 0.67296 1.23268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-5.37713360D-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= 1.62554164D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002150 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 A51 2.11125 0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 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2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00001 0.00001 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95884 D8 0.01022 -0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01254 D11 -3.13623 -0.00000 0.00000 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3.11499 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000102 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.067341D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890919 8.120061 6.735567 2 9 0 -1.792281 10.948067 2.995959 3 9 0 2.395540 9.331942 -0.055779 4 8 0 1.184366 8.321253 4.471356 5 7 0 1.088252 11.290222 4.951495 6 7 0 2.380361 11.058417 5.302317 7 7 0 2.202644 12.983985 4.100517 8 7 0 -0.465263 7.306573 6.529039 9 7 0 3.545358 3.962380 12.095252 10 6 0 2.996072 12.105596 4.768803 11 6 0 1.008396 12.429738 4.233448 12 6 0 0.044447 10.326068 5.219842 13 6 0 0.057029 9.133082 4.227820 14 6 0 -1.258190 8.307033 4.409633 15 6 0 -1.273046 7.083613 3.494302 16 6 0 -1.414257 7.885438 5.841030 17 6 0 -2.157939 7.390906 8.100526 18 6 0 -0.863406 7.021899 7.818245 19 6 0 2.793415 4.484318 11.367635 20 6 0 0.071500 6.373063 8.738634 21 6 0 -0.238775 6.213872 10.098966 22 6 0 0.646699 5.595321 10.963374 23 6 0 1.877526 5.119686 10.482012 24 6 0 2.200554 5.275772 9.125383 25 6 0 1.305181 5.895227 8.269613 26 6 0 0.174646 9.632799 2.797734 27 6 0 1.247088 9.243675 1.993661 28 6 0 1.349127 9.725637 0.697485 29 6 0 0.418746 10.595248 0.149054 30 6 0 -0.651653 10.995787 0.941803 31 6 0 -0.751193 10.512504 2.236063 32 1 0 4.063568 12.240980 4.877269 33 1 0 0.069768 12.810149 3.853190 34 1 0 1.018975 7.872681 5.320255 35 1 0 -2.098625 8.958664 4.150985 36 1 0 -2.715090 7.262448 9.017296 37 1 0 -1.179697 6.586971 10.490860 38 1 0 0.397450 5.479973 12.012703 39 1 0 3.150552 4.908531 8.751939 40 1 0 1.553060 6.010447 7.220099 41 1 0 1.996155 8.568483 2.387283 42 1 0 0.533570 10.950596 -0.868303 43 1 0 -1.405619 11.680478 0.570741 44 1 0 -0.909613 10.855320 5.177150 45 1 0 0.183270 9.948502 6.235617 46 1 0 -0.412616 6.443311 3.702539 47 1 0 -2.183877 6.499847 3.644636 48 1 0 -1.230613 7.386442 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815526 0.000000 3 F 8.691241 5.427965 0.000000 4 O 4.666377 4.235254 4.794099 0.000000 5 N 5.391348 3.498380 5.533231 3.009077 0.000000 6 N 6.202785 4.768900 5.629399 3.100478 1.358807 7 N 7.519683 4.617839 5.536192 4.787011 2.198833 8 N 2.566754 5.244436 7.459634 2.825758 4.557577 9 N 9.350839 12.652563 13.334235 9.093835 10.524633 10 C 7.376267 5.235568 5.597355 4.206187 2.082785 11 C 6.327603 3.401546 5.469732 4.119127 1.349246 12 C 3.972438 2.950611 5.860724 2.424650 1.446074 13 C 4.000675 2.869076 4.884403 1.410413 2.498074 14 C 2.847935 3.042825 5.860041 2.443377 3.833904 15 C 3.767962 3.930897 5.578224 2.919806 5.039315 16 C 1.742348 4.197264 7.167934 2.969643 4.318145 17 C 1.712321 6.232472 9.540813 5.020700 5.971500 18 C 2.547344 6.287452 8.829342 4.133202 5.499618 19 C 8.184518 11.527949 12.415802 8.054177 9.507616 20 C 3.979976 7.575134 9.565449 4.821159 6.289249 21 C 4.688270 8.676330 10.944442 6.175466 7.350291 22 C 6.063284 9.903546 11.766160 7.061593 8.292741 23 C 6.765809 10.172438 11.360302 6.845325 8.323766 24 C 6.302722 9.256755 10.039137 5.653986 7.404875 25 C 4.991036 7.933278 9.072598 4.508542 6.337423 26 C 5.214652 2.374453 3.628418 2.353869 2.867126 27 C 6.393065 3.625923 2.350944 2.644574 3.600328 28 C 7.550782 4.079922 1.348103 4.030080 4.540108 29 C 7.775770 3.621877 2.354912 4.943635 4.898435 30 C 6.844838 2.350077 3.612330 4.793938 4.380820 31 C 5.527001 1.360522 4.067947 3.680286 3.370753 32 H 8.294584 6.285055 5.964879 4.880453 3.124413 33 H 6.250655 2.769372 5.726009 4.666331 2.133954 34 H 4.165522 4.771112 5.738128 0.974269 3.438076 35 H 2.830380 2.320702 6.167148 3.359607 4.029040 36 H 2.443912 7.119822 10.617063 6.082137 6.871616 37 H 4.402371 8.692983 11.469471 6.695592 7.612405 38 H 6.755117 10.770174 12.824909 8.097161 9.170434 39 H 7.132956 9.697366 9.884964 5.816868 7.708595 40 H 4.943096 7.308540 8.042419 3.609896 5.765295 41 H 6.556840 4.514992 2.590546 2.250219 3.848029 42 H 8.806696 4.510223 2.597531 5.987399 5.856029 43 H 7.272398 2.562736 4.511869 5.762570 5.055957 44 H 3.719661 2.354846 6.374030 3.362200 2.057067 45 H 3.611618 3.923942 6.697458 2.600529 2.065956 46 H 4.260603 4.763986 5.509527 2.582267 5.225423 47 H 3.560739 4.512294 6.533368 3.917404 5.946629 48 H 4.658816 3.647506 4.815329 3.288235 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866082 6.726697 0.000000 9 N 9.892165 12.128809 7.632262 0.000000 10 C 1.326771 1.359301 6.173321 10.967704 0.000000 11 C 2.214789 1.323288 5.804156 11.829636 2.083874 12 C 2.449415 3.602114 3.330338 10.001208 3.475953 13 C 3.203019 4.410139 2.984047 10.039974 4.215030 14 C 4.648231 5.826389 2.474174 10.050812 5.714616 15 C 5.693450 6.874759 3.148310 10.340960 6.713422 16 C 4.975654 6.488955 1.307299 8.894012 6.197613 17 C 6.471227 8.142315 2.311242 7.761457 7.739026 18 C 5.757204 7.666070 1.378988 6.862262 7.073800 19 C 8.954187 11.198408 6.480441 1.169301 10.083131 20 C 6.252332 8.352137 2.458020 5.398700 7.561390 21 C 7.303241 9.368903 3.740277 4.834670 8.578304 22 C 8.055965 10.203535 4.881411 3.514238 9.288485 23 C 7.896240 10.132935 5.088922 2.592984 9.093670 24 C 6.934490 9.201404 4.239309 3.514771 8.139972 25 C 6.051396 8.272683 2.855865 4.836300 7.326900 26 C 3.629118 4.128010 4.443360 11.399964 4.237957 27 C 3.940152 4.397936 5.220552 11.628252 4.353269 28 C 4.903491 4.788105 6.568935 12.959462 4.995224 29 C 5.533406 4.949992 7.231948 14.017214 5.501440 30 C 5.311413 4.698661 6.697928 13.837743 5.402175 31 C 4.416624 4.278968 5.365575 12.592382 4.795281 32 H 2.100549 2.149055 6.898335 10.995591 1.081499 33 H 3.241508 2.154194 6.142945 12.581507 3.146108 34 H 3.464478 5.386489 1.996146 8.220319 4.704316 35 H 5.078962 5.891237 3.324518 10.951200 6.020035 36 H 7.360304 9.005266 3.354861 7.717349 8.609481 37 H 7.719379 9.653937 4.089531 5.638146 8.979655 38 H 8.948757 11.053126 5.843913 3.495601 10.155088 39 H 7.093250 9.367349 4.875040 3.496972 8.227211 40 H 5.462995 7.667071 2.496224 5.650747 6.726216 41 H 3.852896 4.740724 4.980476 10.856374 4.379799 42 H 6.441958 5.622247 8.306458 15.031959 6.258987 43 H 6.091669 5.213254 7.450949 14.727375 6.097487 44 H 3.298613 3.921288 3.823435 10.734036 4.121203 45 H 2.632522 4.225006 2.736144 9.026218 3.836203 46 H 5.626653 7.055381 2.955858 9.605113 6.694591 47 H 6.660386 7.841776 3.453147 10.520256 7.714924 48 H 5.889594 6.772059 4.155991 11.298815 6.748020 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431190 1.551606 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859382 3.902152 2.550975 1.528008 0.000000 16 C 5.394833 2.910390 2.514705 1.500332 2.483947 17 C 7.097168 4.665193 4.789480 3.907881 4.700507 18 C 6.752713 4.300399 4.265612 3.664159 4.343742 19 C 10.826477 8.915057 8.948507 8.913049 9.234815 20 C 7.606430 5.292342 5.288228 4.924284 5.460376 21 C 8.636939 6.387193 6.563509 6.147280 6.741495 22 C 9.598541 7.465310 7.630934 7.343944 7.854138 23 C 9.655920 7.626075 7.650913 7.540934 7.912724 24 C 8.748228 6.738512 6.592395 6.587091 6.858810 25 C 7.686256 5.524754 5.327071 5.223708 5.555458 26 C 3.252580 2.522732 1.519439 2.531579 3.013199 27 C 3.901873 3.609177 2.533760 3.604252 3.642646 28 C 4.464448 4.744936 3.805773 4.752955 4.655993 29 C 4.516118 5.091704 4.348000 5.118650 5.136577 30 C 3.955616 4.385737 3.843150 4.429799 4.712375 31 C 3.280471 3.093661 2.554041 3.137762 3.689551 32 H 3.127973 4.465151 5.112061 6.634435 7.549204 33 H 1.081818 2.835319 3.696124 4.727701 5.892806 34 H 4.684872 2.641760 1.925452 2.490657 3.034813 35 H 4.659263 2.757718 2.164063 1.094464 2.151425 36 H 7.965578 5.605486 5.841489 4.944115 5.710949 37 H 8.836338 6.577462 6.872979 6.320292 7.014784 38 H 10.449368 8.351779 8.606132 8.278895 8.827536 39 H 9.031841 7.174491 6.919854 7.059919 7.207077 40 H 7.100988 4.990143 4.576319 4.590878 4.797930 41 H 4.392412 3.862856 2.732501 3.840445 3.757394 42 H 5.333028 6.139608 5.431475 6.168909 6.103256 43 H 4.450201 5.054825 4.690714 5.112627 5.449399 44 H 2.654830 1.091862 2.191285 2.684093 4.146063 45 H 3.293333 1.092533 2.170736 2.847182 4.224128 46 H 6.175633 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800592 4.238801 2.808478 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153829 3.776089 2.485134 3.715272 1.403666 26 C 3.852211 6.211815 5.753249 10.334796 6.777227 27 C 4.871325 7.233310 6.581508 10.626099 7.424088 28 C 6.121983 8.517952 7.931628 11.975370 8.805235 29 C 6.565178 8.951706 8.557408 12.993809 9.577490 30 C 5.853055 8.155451 7.944940 12.765801 9.093024 31 C 4.509647 6.790820 6.584654 11.501690 7.752111 32 H 7.064428 8.521722 7.756495 10.193328 8.079553 33 H 5.514220 7.236763 7.077875 11.541429 8.081066 34 H 2.488370 4.249094 3.241472 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601949 2.938323 37 H 4.833420 2.704988 2.726183 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896321 4.631411 2.673830 3.409633 40 H 3.771259 4.056148 2.687029 4.590163 2.152315 41 H 4.901615 7.161308 6.329641 9.897613 6.990266 42 H 7.629179 10.017760 9.635472 14.022761 10.651787 43 H 6.494486 8.698511 8.632652 13.637798 9.852158 44 H 3.084737 4.701767 4.655388 9.624146 5.808389 45 H 2.638944 3.937060 3.487872 7.937743 4.365930 46 H 2.766976 4.825596 4.180551 8.536391 5.059798 47 H 2.708565 4.544185 4.408536 9.406407 5.572398 48 H 3.437493 5.731140 5.398192 10.209318 6.506414 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072668 9.121499 9.072822 7.945258 6.722277 27 C 8.779719 9.701892 9.458162 8.216740 7.113582 28 C 10.160796 11.087895 10.827324 9.568474 8.485935 29 C 10.891719 11.916408 11.784729 10.585186 9.424407 30 C 10.338801 11.457864 11.486552 10.383864 9.140115 31 C 8.975859 10.114285 10.197466 9.143244 7.870937 32 H 9.061032 9.637451 9.322271 8.368478 7.706184 33 H 9.089323 10.146000 10.312734 9.439444 8.297420 34 H 5.212453 6.096701 5.912683 4.755951 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275315 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176604 8.799597 7.502381 6.498119 42 H 11.971385 12.987701 12.831032 11.612762 10.471564 43 H 11.046827 12.216709 12.331112 11.278593 10.004509 44 H 6.798333 7.973086 8.295010 7.509531 6.250693 45 H 5.389902 6.443341 6.649799 5.852742 4.671709 46 H 6.402901 7.386539 7.277223 6.131806 4.910131 47 H 6.747117 7.899004 8.071527 7.124618 5.824904 48 H 7.806617 8.904868 8.910316 7.801063 6.525424 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123552 5.023105 5.582628 6.192671 6.266714 33 H 3.349707 4.190903 4.594502 4.329919 3.505500 34 H 3.189673 3.605258 4.991237 5.874859 5.631662 35 H 2.730111 3.991124 4.939829 5.003101 4.067240 36 H 7.256176 8.303949 9.581462 9.978688 9.132862 37 H 8.384240 9.227662 10.590390 11.205992 10.530952 38 H 10.109958 10.736319 12.122934 12.919469 12.413285 39 H 8.162554 8.251726 9.556353 10.668232 10.607058 40 H 5.880372 6.153295 7.509242 8.503338 8.314528 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886485 4.169336 5.142518 5.207104 4.245519 45 H 3.452359 4.429750 5.663904 6.125356 5.460620 46 H 3.366955 3.676537 4.786205 5.527840 5.329526 47 H 4.011891 4.693169 5.619034 5.980390 5.465025 48 H 2.673081 3.129208 3.896201 4.276420 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757215 0.000000 33 H 2.927158 4.162106 0.000000 34 H 4.428814 5.343016 5.237543 0.000000 35 H 2.810145 7.019523 4.429961 3.502282 0.000000 36 H 7.772057 9.374210 8.074677 5.289966 5.190199 37 H 9.150688 9.537926 9.184104 5.763884 6.831059 38 H 11.055697 10.491237 10.973446 7.134438 8.952000 39 H 9.438473 8.343349 9.794108 5.010616 8.070082 40 H 7.100614 7.114143 7.731247 2.713406 5.607696 41 H 3.368977 4.895044 4.883808 3.168808 4.475501 42 H 3.388161 6.865681 5.095641 6.928739 6.007454 43 H 2.136758 6.983721 3.771923 6.552546 4.550459 44 H 2.965234 5.171316 2.556054 3.554725 2.462533 45 H 4.145812 4.707151 3.725301 2.417710 3.245384 46 H 4.338608 7.418166 6.386863 2.590281 3.061165 47 H 4.487547 8.573830 6.703904 3.866605 2.511860 48 H 3.169499 7.583618 5.752464 3.683027 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926386 10.234425 7.432142 5.485981 42 H 11.039986 12.288494 13.995234 11.657797 9.532402 43 H 9.621746 11.153637 13.138334 11.556383 9.225888 44 H 5.560144 6.821089 8.793609 8.039177 5.806135 45 H 4.832506 5.591481 7.306733 6.366942 4.284134 46 H 5.849702 6.833033 8.404942 6.367744 4.052713 47 H 5.452451 6.920025 8.816345 7.554665 5.195012 48 H 6.739089 8.085733 9.890799 8.069281 5.696020 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632113 6.216057 4.705945 0.000000 45 H 4.472212 7.182798 6.133118 1.771177 0.000000 46 H 3.471086 6.488720 6.182406 4.678388 4.365539 47 H 4.830410 6.896398 6.073999 4.789833 4.920345 48 H 3.436943 5.176186 4.688483 4.427336 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417649 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8173154603 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000003 0.000005 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3312. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 910 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2755. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2605 500. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000846 0.000000524 0.000001951 2 9 -0.000000980 0.000000754 0.000001418 3 9 -0.000002954 0.000000012 -0.000001258 4 8 -0.000000597 0.000000002 -0.000000721 5 7 0.000000660 -0.000000082 -0.000000194 6 7 0.000000299 -0.000000369 -0.000000895 7 7 0.000000241 -0.000000076 -0.000000564 8 7 0.000000392 0.000000088 0.000000359 9 7 0.000003006 -0.000001216 -0.000002367 10 6 0.000000062 -0.000000537 -0.000001425 11 6 -0.000000103 -0.000000268 -0.000000461 12 6 0.000000169 -0.000000138 0.000000255 13 6 -0.000000516 0.000000343 0.000000347 14 6 -0.000000821 0.000000115 0.000000918 15 6 -0.000001457 0.000000642 0.000000874 16 6 0.000000087 0.000000234 0.000000967 17 6 0.000001298 0.000000133 0.000001436 18 6 0.000001038 0.000000153 0.000000652 19 6 0.000002759 -0.000000827 -0.000001703 20 6 0.000001528 -0.000000201 -0.000000017 21 6 0.000002262 -0.000000240 0.000000177 22 6 0.000002731 -0.000000563 -0.000000382 23 6 0.000002262 -0.000000756 -0.000001217 24 6 0.000001631 -0.000000714 -0.000001397 25 6 0.000001166 -0.000000408 -0.000000822 26 6 -0.000001411 0.000000224 0.000000446 27 6 -0.000001792 0.000000174 -0.000000491 28 6 -0.000002849 0.000000320 -0.000000385 29 6 -0.000002655 0.000000402 0.000000075 30 6 -0.000002204 0.000000580 0.000000817 31 6 -0.000001539 0.000000485 0.000000720 32 1 0.000000304 -0.000000697 -0.000001856 33 1 -0.000000179 0.000000322 0.000000597 34 1 -0.000000443 0.000000014 -0.000000511 35 1 -0.000000600 0.000000491 0.000001542 36 1 0.000001841 0.000000286 0.000001678 37 1 0.000002615 -0.000000156 0.000000746 38 1 0.000003274 -0.000000552 -0.000000303 39 1 0.000001254 -0.000000820 -0.000001996 40 1 0.000000591 -0.000000413 -0.000000916 41 1 -0.000001806 -0.000000116 -0.000001001 42 1 -0.000003321 0.000000475 0.000000103 43 1 -0.000002273 0.000000719 0.000001293 44 1 0.000000385 0.000000249 0.000000896 45 1 0.000000707 0.000000005 0.000000225 46 1 -0.000001425 0.000000269 0.000000282 47 1 -0.000001452 0.000000631 0.000001301 48 1 -0.000002031 0.000000503 0.000000807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003321 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000489 RMS 0.000000081 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 99 DE= 5.68D-11 DEPred=-1.07D-11 R=-5.33D+00 Trust test=-5.33D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 ITU= 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00179 0.00242 0.00307 0.00361 0.00563 Eigenvalues --- 0.00792 0.00848 0.00963 0.01254 0.01613 Eigenvalues --- 0.01697 0.01826 0.01932 0.02018 0.02045 Eigenvalues --- 0.02079 0.02118 0.02123 0.02128 0.02150 Eigenvalues --- 0.02174 0.02186 0.02207 0.02216 0.02227 Eigenvalues --- 0.02237 0.02244 0.02262 0.02288 0.02404 Eigenvalues --- 0.02442 0.02528 0.03662 0.04527 0.04600 Eigenvalues --- 0.04955 0.05106 0.05389 0.05535 0.05598 Eigenvalues --- 0.05646 0.05932 0.06457 0.06989 0.07213 Eigenvalues --- 0.08335 0.08362 0.08870 0.09525 0.12463 Eigenvalues --- 0.14578 0.15293 0.15659 0.15781 0.15922 Eigenvalues --- 0.15993 0.15997 0.16002 0.16011 0.16036 Eigenvalues --- 0.16057 0.16087 0.16130 0.16584 0.18392 Eigenvalues --- 0.18462 0.19324 0.20207 0.22034 0.22286 Eigenvalues --- 0.22875 0.22908 0.23564 0.23781 0.23830 Eigenvalues --- 0.24274 0.24551 0.24957 0.24972 0.25226 Eigenvalues --- 0.25355 0.25441 0.25794 0.26327 0.27050 Eigenvalues --- 0.29249 0.29724 0.30256 0.31015 0.32753 Eigenvalues --- 0.33530 0.33607 0.34453 0.34516 0.34542 Eigenvalues --- 0.34651 0.34880 0.35142 0.35275 0.35393 Eigenvalues --- 0.35432 0.35470 0.35493 0.35519 0.35627 Eigenvalues --- 0.35801 0.35958 0.36383 0.36845 0.37617 Eigenvalues --- 0.38866 0.41299 0.41559 0.41971 0.42327 Eigenvalues --- 0.43195 0.45141 0.45354 0.45938 0.46064 Eigenvalues --- 0.46339 0.46700 0.46913 0.47103 0.47683 Eigenvalues --- 0.48002 0.48749 0.49179 0.50784 0.51718 Eigenvalues --- 0.52528 0.53342 0.54442 0.55518 0.58448 Eigenvalues --- 0.62737 0.67262 1.23270 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-7.62226599D-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= 1.79339603D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002149 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.161552D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120039 6.735565 2 9 0 -1.792286 10.948076 2.995955 3 9 0 2.395531 9.331940 -0.055782 4 8 0 1.184357 8.321254 4.471351 5 7 0 1.088263 11.290212 4.951493 6 7 0 2.380365 11.058402 5.302341 7 7 0 2.202682 12.983962 4.100523 8 7 0 -0.465263 7.306581 6.529042 9 7 0 3.545371 3.962403 12.095255 10 6 0 2.996092 12.105573 4.768829 11 6 0 1.008427 12.429723 4.233435 12 6 0 0.044446 10.326072 5.219836 13 6 0 0.057021 9.133085 4.227817 14 6 0 -1.258198 8.307037 4.409635 15 6 0 -1.273060 7.083619 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157948 7.390884 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793426 4.484338 11.367638 20 6 0 0.071501 6.373066 8.738635 21 6 0 -0.238784 6.213851 10.098962 22 6 0 0.646693 5.595305 10.963371 23 6 0 1.877534 5.119700 10.482014 24 6 0 2.200572 5.275807 9.125391 25 6 0 1.305196 5.895257 8.269620 26 6 0 0.174637 9.632801 2.797731 27 6 0 1.247079 9.243675 1.993658 28 6 0 1.349119 9.725637 0.697481 29 6 0 0.418740 10.595250 0.149049 30 6 0 -0.651658 10.995791 0.941800 31 6 0 -0.751200 10.512508 2.236059 32 1 0 4.063586 12.240950 4.877314 33 1 0 0.069808 12.810141 3.853162 34 1 0 1.018965 7.872687 5.320252 35 1 0 -2.098633 8.958669 4.150992 36 1 0 -2.715102 7.262415 9.017289 37 1 0 -1.179717 6.586926 10.490851 38 1 0 0.397436 5.479940 12.012696 39 1 0 3.150580 4.908588 8.751951 40 1 0 1.553084 6.010494 7.220110 41 1 0 1.996144 8.568480 2.387279 42 1 0 0.533563 10.950596 -0.868308 43 1 0 -1.405623 11.680483 0.570737 44 1 0 -0.909608 10.855334 5.177136 45 1 0 0.183258 9.948508 6.235614 46 1 0 -0.412629 6.443315 3.702533 47 1 0 -2.183891 6.499852 3.644639 48 1 0 -1.230633 7.386449 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815547 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666381 4.235256 4.794097 0.000000 5 N 5.391371 3.498393 5.533226 3.009067 0.000000 6 N 6.202793 4.768920 5.629422 3.100477 1.358807 7 N 7.519712 4.617864 5.536184 4.786997 2.198833 8 N 2.566753 5.244443 7.459634 2.825757 4.557568 9 N 9.350839 12.652568 13.334233 9.093837 10.524614 10 C 7.376282 5.235594 5.597373 4.206179 2.082784 11 C 6.327638 3.401563 5.469708 4.119111 1.349246 12 C 3.972460 2.950613 5.860720 2.424649 1.446074 13 C 4.000683 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042833 5.860043 2.443376 3.833905 15 C 3.767951 3.930900 5.578226 2.919806 5.039314 16 C 1.742348 4.197275 7.167935 2.969643 4.318148 17 C 1.712320 6.232491 9.540816 5.020705 5.971519 18 C 2.547344 6.287463 8.829343 4.133204 5.499620 19 C 8.184518 11.527955 12.415801 8.054179 9.507598 20 C 3.979975 7.575144 9.565449 4.821161 6.289243 21 C 4.688270 8.676345 10.944447 6.175474 7.350302 22 C 6.063283 9.903560 11.766164 7.061601 8.292746 23 C 6.765808 10.172445 11.360301 6.845328 8.323752 24 C 6.302722 9.256756 10.039131 5.653983 7.404844 25 C 4.991037 7.933279 9.072593 4.508537 6.337394 26 C 5.214660 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644572 3.600323 28 C 7.550788 4.079922 1.348103 4.030078 4.540106 29 C 7.775780 3.621877 2.354912 4.943634 4.898438 30 C 6.844852 2.350077 3.612330 4.793937 4.380828 31 C 5.527015 1.360522 4.067947 3.680286 3.370761 32 H 8.294593 6.285083 5.964913 4.880449 3.124412 33 H 6.250701 2.769383 5.725968 4.666313 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438061 35 H 2.830379 2.320711 6.167154 3.359606 4.029046 36 H 2.443911 7.119842 10.617067 6.082143 6.871640 37 H 4.402370 8.693006 11.469480 6.695605 7.612433 38 H 6.755116 10.770191 12.824915 8.097172 9.170447 39 H 7.132956 9.697362 9.884954 5.816860 7.708551 40 H 4.943098 7.308536 8.042408 3.609882 5.765250 41 H 6.556842 4.514993 2.590546 2.250217 3.848021 42 H 8.806706 4.510222 2.597531 5.987398 5.856032 43 H 7.272413 2.562735 4.511868 5.762570 5.055968 44 H 3.719700 2.354840 6.374018 3.362200 2.057067 45 H 3.611631 3.923940 6.697460 2.600535 2.065955 46 H 4.260593 4.763987 5.509524 2.582267 5.225418 47 H 3.560720 4.512299 6.533371 3.917403 5.946630 48 H 4.658806 3.647505 4.815335 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866062 6.726685 0.000000 9 N 9.892124 12.128771 7.632263 0.000000 10 C 1.326771 1.359301 6.173302 10.967654 0.000000 11 C 2.214790 1.323288 5.804150 11.829615 2.083874 12 C 2.449415 3.602114 3.330338 10.001207 3.475952 13 C 3.203026 4.410138 2.984047 10.039976 4.215035 14 C 4.648233 5.826394 2.474176 10.050815 5.714620 15 C 5.693454 6.874761 3.148317 10.340971 6.713427 16 C 4.975648 6.488960 1.307299 8.894013 6.197610 17 C 6.471228 8.142334 2.311242 7.761457 7.739031 18 C 5.757189 7.666069 1.378989 6.862262 7.073787 19 C 8.954148 11.198373 6.480441 1.169301 10.083084 20 C 6.252307 8.352123 2.458021 5.398700 7.561364 21 C 7.303231 9.368908 3.740278 4.834670 8.578294 22 C 8.055949 10.203531 4.881412 3.514238 9.288467 23 C 7.896204 10.132906 5.088923 2.592984 9.093629 24 C 6.934439 9.201356 4.239309 3.514770 8.139913 25 C 6.051347 8.272641 2.855866 4.836300 7.326847 26 C 3.629138 4.128016 4.443361 11.399965 4.237975 27 C 3.940172 4.397932 5.220552 11.628252 4.353284 28 C 4.903516 4.788105 6.568936 12.959461 4.995246 29 C 5.533434 4.950004 7.231951 14.017214 5.501471 30 C 5.311441 4.698682 6.697932 13.837744 5.402208 31 C 4.416648 4.278987 5.365579 12.592384 4.795307 32 H 2.100548 2.149055 6.898310 10.995524 1.081499 33 H 3.241509 2.154194 6.142948 12.581498 3.146108 34 H 3.464464 5.386470 1.996142 8.220323 4.704298 35 H 5.078967 5.891251 3.324517 10.951200 6.020046 36 H 7.360308 9.005292 3.354861 7.717349 8.609490 37 H 7.719386 9.653963 4.089533 5.638146 8.979665 38 H 8.948749 11.053133 5.843914 3.495602 10.155079 39 H 7.093184 9.367281 4.875040 3.496971 8.227133 40 H 5.462931 7.667011 2.496225 5.650745 6.726146 41 H 3.852911 4.740711 4.980474 10.856374 4.379806 42 H 6.441988 5.622261 8.306461 15.031959 6.259020 43 H 6.091697 5.213282 7.450953 14.727377 6.097522 44 H 3.298611 3.921288 3.823447 10.734045 4.121202 45 H 2.632516 4.225005 2.736140 9.026220 3.836199 46 H 5.626653 7.055374 2.955867 9.605127 6.694589 47 H 6.660389 7.841781 3.453154 10.520266 7.714929 48 H 5.889607 6.772065 4.155998 11.298827 6.748032 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394842 2.910396 2.514708 1.500333 2.483947 17 C 7.097196 4.665214 4.789488 3.907882 4.700501 18 C 6.752720 4.300409 4.265617 3.664161 4.343744 19 C 10.826459 8.915056 8.948509 8.913052 9.234826 20 C 7.606428 5.292347 5.288231 4.924286 5.460382 21 C 8.636956 6.387210 6.563518 6.147282 6.741496 22 C 9.598550 7.465323 7.630943 7.343947 7.854141 23 C 9.655906 7.626077 7.650915 7.540937 7.912734 24 C 8.748197 6.738502 6.592392 6.587093 6.858824 25 C 7.686228 5.524744 5.327066 5.223711 5.555473 26 C 3.252572 2.522730 1.519439 2.531581 3.013199 27 C 3.901853 3.609173 2.533759 3.604254 3.642647 28 C 4.464429 4.744932 3.805773 4.752958 4.655994 29 C 4.516108 5.091702 4.348001 5.118654 5.136579 30 C 3.955617 4.385736 3.843151 4.429805 4.712377 31 C 3.280474 3.093660 2.554042 3.137767 3.689552 32 H 3.127972 4.465150 5.112068 6.634439 7.549211 33 H 1.081818 2.835320 3.696116 4.727706 5.892803 34 H 4.684854 2.641755 1.925449 2.490654 3.034816 35 H 4.659274 2.757717 2.164063 1.094464 2.151424 36 H 7.965613 5.605510 5.841499 4.944116 5.710941 37 H 8.836374 6.577491 6.872994 6.320296 7.014779 38 H 10.449387 8.351799 8.606143 8.278898 8.827536 39 H 9.031792 7.174471 6.919846 7.059921 7.207096 40 H 7.100942 4.990120 4.576308 4.590881 4.797951 41 H 4.392388 3.862853 2.732500 3.840445 3.757394 42 H 5.333020 6.139606 5.431476 6.168913 6.103258 43 H 4.450209 5.054825 4.690715 5.112633 5.449400 44 H 2.654832 1.091861 2.191283 2.684100 4.146066 45 H 3.293334 1.092533 2.170737 2.847178 4.224127 46 H 6.175624 4.193676 2.780531 2.165280 1.092562 47 H 6.760247 4.699647 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722915 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753254 10.334797 6.777230 27 C 4.871327 7.233315 6.581511 10.626100 7.424089 28 C 6.121986 8.517958 7.931631 11.975370 8.805237 29 C 6.565183 8.951715 8.557414 12.993811 9.577494 30 C 5.853062 8.155463 7.944947 12.765803 9.093030 31 C 4.509653 6.790833 6.584662 11.501693 7.752117 32 H 7.064421 8.521719 7.756474 10.193265 8.079518 33 H 5.514235 7.236803 7.077893 11.541423 8.081076 34 H 2.488365 4.249096 3.241473 7.155453 3.851220 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833422 2.704987 2.726183 4.579901 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771260 4.056150 2.687030 4.590163 2.152316 41 H 4.901614 7.161310 6.329641 9.897613 6.990266 42 H 7.629184 10.017769 9.635477 14.022762 10.651790 43 H 6.494494 8.698525 8.632660 13.637801 9.852164 44 H 3.084756 4.701803 4.655411 9.624156 5.808406 45 H 2.638944 3.937076 3.487879 7.937746 4.365936 46 H 2.766976 4.825592 4.180555 8.536406 5.059806 47 H 2.708563 4.544173 4.408536 9.406418 5.572402 48 H 3.437494 5.731135 5.398195 10.209330 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072677 9.121507 9.072825 7.945255 6.722274 27 C 8.779726 9.701898 9.458163 8.216736 7.113577 28 C 10.160803 11.087901 10.827325 9.568470 8.485931 29 C 10.891729 11.916416 11.784731 10.585183 9.424404 30 C 10.338812 11.457873 11.486555 10.383862 9.140113 31 C 8.975871 10.114295 10.197470 9.143242 7.870935 32 H 9.061011 9.637419 9.322215 8.368404 7.706119 33 H 9.089350 10.146020 10.312732 9.439424 8.297403 34 H 5.212460 6.096708 5.912687 4.755950 3.562433 35 H 6.809656 8.078214 8.404132 7.535999 6.159029 36 H 2.898560 4.227074 5.275315 5.303031 4.311719 37 H 1.085411 2.131281 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367153 9.176609 8.799597 7.502376 6.498113 42 H 11.971394 12.987708 12.831034 11.612758 10.471561 43 H 11.046839 12.216720 12.331116 11.278591 10.004508 44 H 6.798363 7.973111 8.295022 7.509531 6.250694 45 H 5.389920 6.443356 6.649803 5.852734 4.671699 46 H 6.402904 7.386545 7.277236 6.131825 4.910150 47 H 6.747112 7.899003 8.071536 7.124636 5.824921 48 H 7.806619 8.904873 8.910327 7.801078 6.525438 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123576 5.023131 5.582664 6.192716 6.266756 33 H 3.349688 4.190870 4.594466 4.329889 3.505482 34 H 3.189671 3.605257 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003110 4.067250 36 H 7.256185 8.303954 9.581469 9.978698 9.132876 37 H 8.384255 9.227674 10.590402 11.206007 10.530970 38 H 10.109969 10.736327 12.122942 12.919480 12.413298 39 H 8.162546 8.251717 9.556344 10.668223 10.607050 40 H 5.880362 6.153284 7.509233 8.503330 8.314521 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886476 4.169326 5.142506 5.207092 4.245508 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366952 3.676534 4.786202 5.527837 5.329523 47 H 4.011891 4.693171 5.619037 5.980394 5.465029 48 H 2.673081 3.129212 3.896206 4.276423 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757248 0.000000 33 H 2.927147 4.162106 0.000000 34 H 4.428813 5.342998 5.237528 0.000000 35 H 2.810153 7.019534 4.429975 3.502277 0.000000 36 H 7.772071 9.374209 8.074725 5.289968 5.190198 37 H 9.150706 9.537925 9.184151 5.763895 6.831061 38 H 11.055711 10.491215 10.973476 7.134448 8.952000 39 H 9.438467 8.343256 9.794071 5.010611 8.070082 40 H 7.100607 7.114064 7.731212 2.713394 5.607696 41 H 3.368978 4.895062 4.883775 3.168807 4.475504 42 H 3.388161 6.865730 5.095611 6.928738 6.007462 43 H 2.136758 6.983766 3.771914 6.552544 4.550469 44 H 2.965224 5.171314 2.556058 3.554724 2.462537 45 H 4.145811 4.707145 3.725304 2.417711 3.245375 46 H 4.338607 7.418166 6.386854 2.590286 3.061165 47 H 4.487550 8.573836 6.703908 3.866606 2.511860 48 H 3.169498 7.583636 5.752457 3.683032 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232729 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325909 4.959039 4.305659 0.000000 40 H 4.797350 4.300956 4.958416 2.472393 0.000000 41 H 8.237638 8.926396 10.234433 7.432132 5.485969 42 H 11.039996 12.288509 13.995245 11.657788 9.532394 43 H 9.621762 11.153656 13.138348 11.556376 9.225882 44 H 5.560184 6.821132 8.793640 8.039168 5.806124 45 H 4.832525 5.591510 7.306754 6.366926 4.284112 46 H 5.849695 6.833031 8.404945 6.367768 4.052741 47 H 5.452435 6.920012 8.816340 7.554689 5.195040 48 H 6.739082 8.085730 9.890801 8.069300 5.696041 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216045 4.705934 0.000000 45 H 4.472216 7.182799 6.133116 1.771176 0.000000 46 H 3.471082 6.488717 6.182404 4.678392 4.365542 47 H 4.830411 6.896402 6.074003 4.789840 4.920343 48 H 3.436947 5.176189 4.688483 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8165259108 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000002 -0.000006 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 551. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 3586 3339. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2606 504. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.50D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000594 0.000000515 0.000001766 2 9 -0.000000974 0.000000538 0.000001451 3 9 -0.000003141 0.000000058 -0.000001128 4 8 -0.000000624 -0.000000108 -0.000000433 5 7 0.000000015 0.000000017 -0.000000168 6 7 0.000000417 -0.000000394 -0.000001088 7 7 -0.000000107 -0.000000297 -0.000000884 8 7 0.000000504 0.000000010 0.000000473 9 7 0.000003130 -0.000001179 -0.000002204 10 6 0.000000451 -0.000000425 -0.000001159 11 6 0.000000124 0.000000037 0.000000083 12 6 0.000000111 0.000000014 0.000000327 13 6 -0.000000529 0.000000227 0.000000126 14 6 -0.000000756 0.000000442 0.000000918 15 6 -0.000001382 0.000000444 0.000000815 16 6 -0.000000051 0.000000453 0.000000997 17 6 0.000001389 0.000000326 0.000001358 18 6 0.000001172 -0.000000043 0.000000491 19 6 0.000002662 -0.000001014 -0.000001873 20 6 0.000001537 -0.000000256 -0.000000007 21 6 0.000002312 -0.000000262 0.000000114 22 6 0.000002693 -0.000000515 -0.000000411 23 6 0.000002339 -0.000000687 -0.000001201 24 6 0.000001539 -0.000000650 -0.000001384 25 6 0.000001144 -0.000000449 -0.000000786 26 6 -0.000001333 0.000000239 0.000000058 27 6 -0.000001999 0.000000096 -0.000000440 28 6 -0.000002514 0.000000143 -0.000000483 29 6 -0.000002797 0.000000449 0.000000144 30 6 -0.000002231 0.000000551 0.000000776 31 6 -0.000001570 0.000000450 0.000000858 32 1 0.000000426 -0.000000649 -0.000001935 33 1 -0.000000044 0.000000119 0.000000523 34 1 -0.000000010 -0.000000274 -0.000000382 35 1 -0.000000744 0.000000626 0.000001449 36 1 0.000001886 0.000000288 0.000001715 37 1 0.000002612 -0.000000093 0.000000716 38 1 0.000003311 -0.000000558 -0.000000292 39 1 0.000001246 -0.000000814 -0.000001950 40 1 0.000000530 -0.000000353 -0.000000944 41 1 -0.000001813 -0.000000046 -0.000000980 42 1 -0.000003266 0.000000508 0.000000070 43 1 -0.000002301 0.000000765 0.000001298 44 1 0.000000217 0.000000294 0.000000981 45 1 0.000000759 -0.000000045 0.000000179 46 1 -0.000001457 0.000000280 0.000000251 47 1 -0.000001475 0.000000637 0.000001340 48 1 -0.000002004 0.000000583 0.000000859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003311 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000444 RMS 0.000000059 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 100 DE= -4.59D-11 DEPred=-1.16D-11 R= 3.95D+00 Trust test= 3.95D+00 RLast= 7.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 ITU= -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 0 Eigenvalues --- 0.00170 0.00262 0.00318 0.00358 0.00568 Eigenvalues --- 0.00793 0.00841 0.00964 0.01256 0.01609 Eigenvalues --- 0.01698 0.01826 0.01932 0.01941 0.02045 Eigenvalues --- 0.02051 0.02112 0.02121 0.02128 0.02144 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02235 0.02244 0.02262 0.02288 0.02357 Eigenvalues --- 0.02443 0.02521 0.03629 0.04520 0.04597 Eigenvalues --- 0.04973 0.05105 0.05388 0.05491 0.05587 Eigenvalues --- 0.05621 0.05926 0.06494 0.07006 0.07232 Eigenvalues --- 0.08254 0.08368 0.08788 0.09495 0.12437 Eigenvalues --- 0.14624 0.15088 0.15641 0.15720 0.15928 Eigenvalues --- 0.15988 0.15996 0.16002 0.16011 0.16035 Eigenvalues --- 0.16057 0.16074 0.16130 0.16476 0.18123 Eigenvalues --- 0.18617 0.19393 0.20243 0.22035 0.22244 Eigenvalues --- 0.22865 0.22888 0.23529 0.23780 0.23834 Eigenvalues --- 0.24192 0.24538 0.24903 0.24970 0.25171 Eigenvalues --- 0.25253 0.25462 0.25781 0.26330 0.26850 Eigenvalues --- 0.29002 0.29741 0.29947 0.30903 0.32729 Eigenvalues --- 0.33522 0.33632 0.34450 0.34517 0.34541 Eigenvalues --- 0.34648 0.34850 0.35123 0.35274 0.35394 Eigenvalues --- 0.35428 0.35468 0.35492 0.35520 0.35615 Eigenvalues --- 0.35808 0.35957 0.36392 0.36871 0.37460 Eigenvalues --- 0.38948 0.41346 0.41560 0.41959 0.42326 Eigenvalues --- 0.43151 0.45088 0.45264 0.45914 0.45993 Eigenvalues --- 0.46376 0.46699 0.46915 0.47103 0.47677 Eigenvalues --- 0.48004 0.48712 0.49009 0.50750 0.51844 Eigenvalues --- 0.52196 0.53357 0.54441 0.55521 0.58454 Eigenvalues --- 0.62752 0.67272 1.23278 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-4.17263528D-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= 1.70495583D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 -0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 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-0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000107 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-7.769478D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890921 8.120056 6.735567 2 9 0 -1.792284 10.948067 2.995956 3 9 0 2.395541 9.331945 -0.055776 4 8 0 1.184364 8.321256 4.471357 5 7 0 1.088252 11.290221 4.951495 6 7 0 2.380360 11.058416 5.302324 7 7 0 2.202652 12.983979 4.100515 8 7 0 -0.465263 7.306574 6.529040 9 7 0 3.545360 3.962382 12.095251 10 6 0 2.996075 12.105592 4.768808 11 6 0 1.008401 12.429734 4.233442 12 6 0 0.044445 10.326071 5.219840 13 6 0 0.057027 9.133084 4.227820 14 6 0 -1.258192 8.307034 4.409633 15 6 0 -1.273048 7.083615 3.494302 16 6 0 -1.414258 7.885437 5.841030 17 6 0 -2.157941 7.390901 8.100526 18 6 0 -0.863406 7.021898 7.818245 19 6 0 2.793417 4.484320 11.367635 20 6 0 0.071501 6.373063 8.738634 21 6 0 -0.238774 6.213872 10.098966 22 6 0 0.646700 5.595322 10.963375 23 6 0 1.877527 5.119688 10.482012 24 6 0 2.200555 5.275772 9.125383 25 6 0 1.305182 5.895227 8.269613 26 6 0 0.174644 9.632800 2.797734 27 6 0 1.247088 9.243678 1.993663 28 6 0 1.349128 9.725639 0.697486 29 6 0 0.418746 10.595249 0.149054 30 6 0 -0.651654 10.995787 0.941802 31 6 0 -0.751196 10.512504 2.236062 32 1 0 4.063570 12.240974 4.877279 33 1 0 0.069776 12.810146 3.853179 34 1 0 1.018973 7.872684 5.320255 35 1 0 -2.098627 8.958664 4.150987 36 1 0 -2.715092 7.262440 9.017295 37 1 0 -1.179696 6.586971 10.490860 38 1 0 0.397452 5.479974 12.012704 39 1 0 3.150553 4.908531 8.751939 40 1 0 1.553061 6.010447 7.220099 41 1 0 1.996155 8.568486 2.387285 42 1 0 0.533571 10.950597 -0.868303 43 1 0 -1.405621 11.680477 0.570739 44 1 0 -0.909615 10.855324 5.177146 45 1 0 0.183265 9.948506 6.235617 46 1 0 -0.412617 6.443312 3.702538 47 1 0 -2.183878 6.499847 3.644637 48 1 0 -1.230616 7.386444 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815531 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666378 4.235254 4.794098 0.000000 5 N 5.391353 3.498384 5.533228 3.009074 0.000000 6 N 6.202785 4.768906 5.629402 3.100477 1.358807 7 N 7.519690 4.617846 5.536182 4.787005 2.198833 8 N 2.566754 5.244438 7.459633 2.825758 4.557576 9 N 9.350839 12.652566 13.334233 9.093836 10.524632 10 C 7.376270 5.235575 5.597354 4.206183 2.082784 11 C 6.327612 3.401551 5.469721 4.119121 1.349246 12 C 3.972443 2.950612 5.860723 2.424650 1.446074 13 C 4.000677 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042826 5.860042 2.443377 3.833904 15 C 3.767960 3.930896 5.578225 2.919806 5.039314 16 C 1.742348 4.197267 7.167934 2.969643 4.318146 17 C 1.712321 6.232477 9.540813 5.020700 5.971504 18 C 2.547344 6.287455 8.829341 4.133202 5.499620 19 C 8.184518 11.527952 12.415800 8.054178 9.507615 20 C 3.979976 7.575137 9.565448 4.821159 6.289249 21 C 4.688270 8.676332 10.944441 6.175466 7.350292 22 C 6.063284 9.903549 11.766159 7.061593 8.292741 23 C 6.765808 10.172441 11.360301 6.845326 8.323765 24 C 6.302722 9.256758 10.039136 5.653988 7.404874 25 C 4.991036 7.933280 9.072597 4.508543 6.337423 26 C 5.214653 2.374453 3.628418 2.353868 2.867126 27 C 6.393066 3.625923 2.350944 2.644573 3.600325 28 C 7.550783 4.079922 1.348103 4.030079 4.540106 29 C 7.775772 3.621877 2.354912 4.943635 4.898435 30 C 6.844841 2.350077 3.612331 4.793937 4.380822 31 C 5.527004 1.360522 4.067947 3.680286 3.370755 32 H 8.294585 6.285062 5.964881 4.880450 3.124413 33 H 6.250667 2.769375 5.725993 4.666325 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438073 35 H 2.830379 2.320704 6.167151 3.359607 4.029041 36 H 2.443912 7.119827 10.617064 6.082138 6.871621 37 H 4.402371 8.692986 11.469470 6.695591 7.612406 38 H 6.755117 10.770177 12.824907 8.097162 9.170434 39 H 7.132956 9.697369 9.884963 5.816870 7.708595 40 H 4.943096 7.308543 8.042418 3.609897 5.765295 41 H 6.556840 4.514992 2.590546 2.250218 3.848026 42 H 8.806699 4.510223 2.597531 5.987398 5.856028 43 H 7.272402 2.562736 4.511869 5.762570 5.055959 44 H 3.719670 2.354845 6.374027 3.362200 2.057067 45 H 3.611620 3.923942 6.697458 2.600530 2.065956 46 H 4.260601 4.763985 5.509527 2.582267 5.225422 47 H 3.560735 4.512293 6.533370 3.917404 5.946629 48 H 4.658814 3.647504 4.815331 3.288236 5.186482 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866078 6.726695 0.000000 9 N 9.892158 12.128805 7.632262 0.000000 10 C 1.326771 1.359301 6.173317 10.967697 0.000000 11 C 2.214789 1.323288 5.804155 11.829635 2.083874 12 C 2.449415 3.602114 3.330340 10.001211 3.475953 13 C 3.203020 4.410137 2.984047 10.039975 4.215030 14 C 4.648232 5.826389 2.474175 10.050813 5.714616 15 C 5.693451 6.874757 3.148311 10.340961 6.713422 16 C 4.975653 6.488956 1.307299 8.894012 6.197612 17 C 6.471226 8.142320 2.311242 7.761457 7.739027 18 C 5.757201 7.666071 1.378988 6.862262 7.073797 19 C 8.954181 11.198404 6.480441 1.169301 10.083124 20 C 6.252327 8.352135 2.458021 5.398700 7.561385 21 C 7.303235 9.368902 3.740277 4.834670 8.578298 22 C 8.055959 10.203533 4.881411 3.514238 9.288479 23 C 7.896234 10.132931 5.088922 2.592984 9.093663 24 C 6.934485 9.201400 4.239309 3.514771 8.139965 25 C 6.051391 8.272680 2.855866 4.836300 7.326895 26 C 3.629123 4.128008 4.443360 11.399965 4.237960 27 C 3.940155 4.397930 5.220552 11.628252 4.353268 28 C 4.903495 4.788098 6.568935 12.959461 4.995225 29 C 5.533412 4.949989 7.231948 14.017214 5.501444 30 C 5.311420 4.698663 6.697929 13.837744 5.402181 31 C 4.416630 4.278971 5.365576 12.592383 4.795286 32 H 2.100548 2.149055 6.898329 10.995579 1.081499 33 H 3.241508 2.154194 6.142947 12.581510 3.146108 34 H 3.464475 5.386483 1.996145 8.220320 4.704311 35 H 5.078963 5.891240 3.324518 10.951200 6.020037 36 H 7.360304 9.005273 3.354861 7.717348 8.609483 37 H 7.719373 9.653937 4.089531 5.638147 8.979650 38 H 8.948750 11.053125 5.843912 3.495601 10.155081 39 H 7.093245 9.367343 4.875040 3.496971 8.227204 40 H 5.462992 7.667068 2.496225 5.650747 6.726211 41 H 3.852898 4.740715 4.980475 10.856373 4.379796 42 H 6.441964 5.622244 8.306459 15.031959 6.258991 43 H 6.091675 5.213259 7.450950 14.727376 6.097494 44 H 3.298613 3.921289 3.823440 10.734041 4.121204 45 H 2.632520 4.225007 2.736145 9.026222 3.836202 46 H 5.626653 7.055377 2.955859 9.605115 6.694589 47 H 6.660386 7.841775 3.453148 10.520256 7.714924 48 H 5.889596 6.772057 4.155992 11.298817 6.748020 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394835 2.910392 2.514706 1.500332 2.483947 17 C 7.097175 4.665198 4.789481 3.907881 4.700506 18 C 6.752716 4.300402 4.265613 3.664159 4.343742 19 C 10.826477 8.915059 8.948508 8.913050 9.234817 20 C 7.606432 5.292344 5.288229 4.924284 5.460377 21 C 8.636942 6.387195 6.563509 6.147280 6.741496 22 C 9.598542 7.465312 7.630935 7.343945 7.854139 23 C 9.655920 7.626078 7.650914 7.540934 7.912725 24 C 8.748228 6.738515 6.592396 6.587091 6.858811 25 C 7.686256 5.524757 5.327072 5.223709 5.555459 26 C 3.252576 2.522731 1.519439 2.531579 3.013199 27 C 3.901864 3.609175 2.533759 3.604253 3.642647 28 C 4.464438 4.744934 3.805773 4.752956 4.655994 29 C 4.516111 5.091703 4.348000 5.118651 5.136578 30 C 3.955614 4.385736 3.843150 4.429801 4.712375 31 C 3.280470 3.093661 2.554041 3.137763 3.689550 32 H 3.127972 4.465151 5.112061 6.634435 7.549204 33 H 1.081818 2.835320 3.696120 4.727701 5.892804 34 H 4.684868 2.641760 1.925452 2.490657 3.034814 35 H 4.659265 2.757718 2.164063 1.094464 2.151424 36 H 7.965587 5.605492 5.841491 4.944115 5.710947 37 H 8.836341 6.577464 6.872979 6.320292 7.014784 38 H 10.449370 8.351782 8.606132 8.278895 8.827536 39 H 9.031839 7.174494 6.919856 7.059920 7.207079 40 H 7.100987 4.990147 4.576321 4.590879 4.797931 41 H 4.392402 3.862854 2.732500 3.840445 3.757395 42 H 5.333021 6.139607 5.431475 6.168910 6.103257 43 H 4.450201 5.054825 4.690714 5.112628 5.449399 44 H 2.654831 1.091862 2.191284 2.684095 4.146064 45 H 3.293334 1.092533 2.170737 2.847182 4.224128 46 H 6.175630 4.193677 2.780532 2.165280 1.092561 47 H 6.760244 4.699646 3.506522 2.169802 1.092244 48 H 5.800588 4.238800 2.808478 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485134 3.715272 1.403666 26 C 3.852212 6.211816 5.753250 10.334796 6.777228 27 C 4.871326 7.233310 6.581508 10.626099 7.424087 28 C 6.121984 8.517953 7.931628 11.975370 8.805235 29 C 6.565179 8.951708 8.557409 12.993810 9.577491 30 C 5.853057 8.155454 7.944942 12.765802 9.093026 31 C 4.509648 6.790823 6.584656 11.501692 7.752112 32 H 7.064426 8.521721 7.756490 10.193317 8.079546 33 H 5.514224 7.236774 7.077881 11.541432 8.081071 34 H 2.488369 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161308 6.329640 9.897612 6.990265 42 H 7.629180 10.017763 9.635473 14.022761 10.651787 43 H 6.494488 8.698514 8.632654 13.637799 9.852160 44 H 3.084742 4.701776 4.655395 9.624152 5.808395 45 H 2.638945 3.937064 3.487874 7.937747 4.365934 46 H 2.766976 4.825596 4.180552 8.536393 5.059799 47 H 2.708565 4.544183 4.408536 9.406408 5.572398 48 H 3.437493 5.731139 5.398192 10.209319 6.506414 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072668 9.121500 9.072823 7.945259 6.722278 27 C 8.779718 9.701892 9.458162 8.216740 7.113582 28 C 10.160796 11.087894 10.827324 9.568474 8.485935 29 C 10.891720 11.916408 11.784729 10.585186 9.424408 30 C 10.338802 11.457865 11.486553 10.383866 9.140116 31 C 8.975861 10.114286 10.197468 9.143246 7.870939 32 H 9.061023 9.637441 9.322260 8.368468 7.706175 33 H 9.089329 10.146005 10.312737 9.439446 8.297423 34 H 5.212453 6.096701 5.912684 4.755952 3.562437 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367146 9.176603 8.799596 7.502380 6.498118 42 H 11.971386 12.987701 12.831032 11.612762 10.471564 43 H 11.046829 12.216711 12.331114 11.278595 10.004511 44 H 6.798339 7.973092 8.295016 7.509536 6.250699 45 H 5.389905 6.443344 6.649803 5.852747 4.671713 46 H 6.402902 7.386541 7.277225 6.131808 4.910133 47 H 6.747117 7.899004 8.071528 7.124619 5.824905 48 H 7.806617 8.904869 8.910318 7.801065 6.525425 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123556 5.023107 5.582632 6.192678 6.266722 33 H 3.349700 4.190890 4.594488 4.329906 3.505492 34 H 3.189673 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067243 36 H 7.256178 8.303950 9.581464 9.978690 9.132866 37 H 8.384241 9.227661 10.590390 11.205992 10.530954 38 H 10.109959 10.736318 12.122933 12.919469 12.413286 39 H 8.162555 8.251726 9.556353 10.668232 10.607059 40 H 5.880373 6.153295 7.509242 8.503338 8.314529 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886483 4.169333 5.142515 5.207100 4.245516 45 H 3.452359 4.429749 5.663903 6.125356 5.460619 46 H 3.366954 3.676537 4.786205 5.527839 5.329524 47 H 4.011890 4.693170 5.619035 5.980391 5.465025 48 H 2.673080 3.129210 3.896203 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757222 0.000000 33 H 2.927153 4.162106 0.000000 34 H 4.428814 5.343011 5.237540 0.000000 35 H 2.810147 7.019525 4.429964 3.502281 0.000000 36 H 7.772061 9.374209 8.074691 5.289966 5.190198 37 H 9.150689 9.537918 9.184111 5.763884 6.831058 38 H 11.055699 10.491226 10.973452 7.134438 8.951999 39 H 9.438475 8.343339 9.794108 5.010618 8.070083 40 H 7.100616 7.114136 7.731248 2.713408 5.607697 41 H 3.368978 4.895043 4.883796 3.168807 4.475503 42 H 3.388161 6.865689 5.095628 6.928739 6.007457 43 H 2.136758 6.983731 3.771917 6.552546 4.550462 44 H 2.965232 5.171316 2.556056 3.554726 2.462534 45 H 4.145811 4.707150 3.725302 2.417712 3.245382 46 H 4.338607 7.418164 6.386859 2.590282 3.061165 47 H 4.487547 8.573830 6.703903 3.866605 2.511860 48 H 3.169497 7.583620 5.752459 3.683028 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926385 10.234424 7.432141 5.485981 42 H 11.039989 12.288495 13.995234 11.657797 9.532402 43 H 9.621750 11.153638 13.138336 11.556384 9.225890 44 H 5.560154 6.821095 8.793615 8.039183 5.806140 45 H 4.832510 5.591482 7.306735 6.366947 4.284140 46 H 5.849700 6.833034 8.404944 6.367746 4.052715 47 H 5.452448 6.920025 8.816346 7.554667 5.195013 48 H 6.739088 8.085733 9.890800 8.069283 5.696022 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632111 6.216053 4.705942 0.000000 45 H 4.472212 7.182798 6.133118 1.771177 0.000000 46 H 3.471086 6.488720 6.182405 4.678389 4.365541 47 H 4.830411 6.896400 6.073999 4.789835 4.920345 48 H 3.436945 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8172166759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000006 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2769 418. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1108. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3476 3330. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.43D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000812 0.000000526 0.000001961 2 9 -0.000001037 0.000000719 0.000001464 3 9 -0.000003044 0.000000050 -0.000001202 4 8 -0.000000653 -0.000000057 -0.000000624 5 7 0.000000573 -0.000000203 -0.000000157 6 7 0.000000298 -0.000000351 -0.000000940 7 7 0.000000206 -0.000000177 -0.000000577 8 7 0.000000382 0.000000097 0.000000318 9 7 0.000002994 -0.000001168 -0.000002363 10 6 0.000000133 -0.000000470 -0.000001393 11 6 -0.000000074 -0.000000134 -0.000000386 12 6 0.000000188 -0.000000007 0.000000264 13 6 -0.000000523 0.000000264 0.000000344 14 6 -0.000000741 0.000000193 0.000000899 15 6 -0.000001479 0.000000595 0.000000871 16 6 0.000000144 0.000000214 0.000000989 17 6 0.000001300 0.000000154 0.000001442 18 6 0.000001037 0.000000154 0.000000623 19 6 0.000002758 -0.000000907 -0.000001730 20 6 0.000001522 -0.000000207 -0.000000022 21 6 0.000002282 -0.000000262 0.000000194 22 6 0.000002713 -0.000000538 -0.000000422 23 6 0.000002294 -0.000000738 -0.000001191 24 6 0.000001586 -0.000000688 -0.000001386 25 6 0.000001182 -0.000000421 -0.000000821 26 6 -0.000001429 0.000000251 0.000000393 27 6 -0.000001829 0.000000132 -0.000000513 28 6 -0.000002719 0.000000271 -0.000000469 29 6 -0.000002694 0.000000423 0.000000093 30 6 -0.000002201 0.000000580 0.000000809 31 6 -0.000001463 0.000000471 0.000000689 32 1 0.000000313 -0.000000699 -0.000001866 33 1 -0.000000200 0.000000284 0.000000579 34 1 -0.000000392 0.000000027 -0.000000530 35 1 -0.000000620 0.000000533 0.000001517 36 1 0.000001838 0.000000290 0.000001684 37 1 0.000002612 -0.000000154 0.000000750 38 1 0.000003278 -0.000000555 -0.000000293 39 1 0.000001264 -0.000000820 -0.000001996 40 1 0.000000589 -0.000000405 -0.000000922 41 1 -0.000001807 -0.000000095 -0.000000997 42 1 -0.000003312 0.000000469 0.000000098 43 1 -0.000002277 0.000000719 0.000001295 44 1 0.000000376 0.000000235 0.000000908 45 1 0.000000716 -0.000000014 0.000000232 46 1 -0.000001426 0.000000289 0.000000285 47 1 -0.000001450 0.000000627 0.000001302 48 1 -0.000002022 0.000000505 0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000061 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 101 DE= 1.14D-11 DEPred=-7.77D-12 R=-1.46D+00 Trust test=-1.46D+00 RLast= 5.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 ITU= 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 1 Eigenvalues --- 0.00173 0.00229 0.00303 0.00358 0.00567 Eigenvalues --- 0.00791 0.00840 0.00962 0.01248 0.01605 Eigenvalues --- 0.01697 0.01826 0.01933 0.02004 0.02045 Eigenvalues --- 0.02070 0.02111 0.02122 0.02128 0.02149 Eigenvalues --- 0.02174 0.02187 0.02208 0.02217 0.02227 Eigenvalues --- 0.02237 0.02244 0.02262 0.02288 0.02377 Eigenvalues --- 0.02445 0.02527 0.03636 0.04533 0.04605 Eigenvalues --- 0.04967 0.05109 0.05391 0.05538 0.05591 Eigenvalues --- 0.05628 0.05931 0.06472 0.06991 0.07221 Eigenvalues --- 0.08304 0.08356 0.08895 0.09494 0.12415 Eigenvalues --- 0.14607 0.15280 0.15635 0.15691 0.15927 Eigenvalues --- 0.15987 0.15996 0.16002 0.16011 0.16036 Eigenvalues --- 0.16061 0.16070 0.16134 0.16467 0.18309 Eigenvalues --- 0.18376 0.19353 0.20213 0.22036 0.22269 Eigenvalues --- 0.22869 0.22914 0.23587 0.23778 0.23827 Eigenvalues --- 0.24203 0.24544 0.24890 0.24972 0.25173 Eigenvalues --- 0.25239 0.25451 0.25783 0.26337 0.26847 Eigenvalues --- 0.29064 0.29737 0.29932 0.30906 0.32691 Eigenvalues --- 0.33524 0.33607 0.34452 0.34517 0.34542 Eigenvalues --- 0.34649 0.34846 0.35150 0.35277 0.35393 Eigenvalues --- 0.35430 0.35469 0.35493 0.35520 0.35634 Eigenvalues --- 0.35798 0.35957 0.36405 0.36868 0.37468 Eigenvalues --- 0.38968 0.41306 0.41557 0.41967 0.42323 Eigenvalues --- 0.43192 0.45126 0.45337 0.45923 0.46079 Eigenvalues --- 0.46386 0.46700 0.46915 0.47106 0.47678 Eigenvalues --- 0.48003 0.48703 0.49131 0.50752 0.51854 Eigenvalues --- 0.52180 0.53348 0.54431 0.55489 0.58460 Eigenvalues --- 0.62731 0.67309 1.23246 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-4.48759752D-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= 1.72537265D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001959 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 -0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 -0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92784 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 -0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00001 -0.00001 3.13705 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95884 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04150 0.00000 0.00000 0.00001 0.00001 3.04151 D10 -0.01255 -0.00000 0.00000 -0.00000 -0.00000 -0.01255 D11 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D12 -3.03452 -0.00000 0.00000 -0.00001 -0.00001 -3.03453 D13 0.12497 0.00000 0.00000 0.00000 0.00000 0.12498 D14 -1.34260 -0.00000 0.00000 -0.00002 -0.00002 -1.34262 D15 2.80389 -0.00000 0.00000 -0.00002 -0.00002 2.80388 D16 0.76579 -0.00000 0.00000 -0.00001 -0.00001 0.76578 D17 1.66666 -0.00000 0.00000 -0.00001 -0.00001 1.66665 D18 -0.47003 0.00000 0.00000 -0.00001 -0.00001 -0.47004 D19 -2.50813 0.00000 0.00000 -0.00001 -0.00001 -2.50814 D20 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D24 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D25 3.13129 -0.00000 0.00000 -0.00001 -0.00001 3.13129 D26 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D27 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D28 0.00890 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00274 D84 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12768 D88 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D89 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D90 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D91 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D92 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D93 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D96 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D97 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13549 -0.00000 0.00000 0.00000 0.00000 -3.13549 D99 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12453 -0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11499 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000093 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.134088D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890931 8.120036 6.735565 2 9 0 -1.792290 10.948074 2.995951 3 9 0 2.395534 9.331944 -0.055779 4 8 0 1.184356 8.321257 4.471352 5 7 0 1.088262 11.290213 4.951494 6 7 0 2.380361 11.058402 5.302349 7 7 0 2.202688 12.983957 4.100521 8 7 0 -0.465263 7.306581 6.529042 9 7 0 3.545373 3.962403 12.095253 10 6 0 2.996093 12.105569 4.768835 11 6 0 1.008431 12.429720 4.233430 12 6 0 0.044442 10.326074 5.219835 13 6 0 0.057019 9.133086 4.227817 14 6 0 -1.258199 8.307037 4.409635 15 6 0 -1.273060 7.083620 3.494301 16 6 0 -1.414262 7.885437 5.841032 17 6 0 -2.157948 7.390881 8.100523 18 6 0 -0.863408 7.021894 7.818245 19 6 0 2.793427 4.484338 11.367638 20 6 0 0.071502 6.373065 8.738635 21 6 0 -0.238781 6.213855 10.098963 22 6 0 0.646696 5.595310 10.963372 23 6 0 1.877535 5.119700 10.482014 24 6 0 2.200571 5.275803 9.125389 25 6 0 1.305194 5.895253 8.269618 26 6 0 0.174635 9.632802 2.797731 27 6 0 1.247079 9.243678 1.993660 28 6 0 1.349120 9.725639 0.697483 29 6 0 0.418740 10.595250 0.149050 30 6 0 -0.651660 10.995790 0.941798 31 6 0 -0.751203 10.512507 2.236058 32 1 0 4.063587 12.240945 4.877325 33 1 0 0.069815 12.810138 3.853151 34 1 0 1.018964 7.872690 5.320253 35 1 0 -2.098636 8.958668 4.150993 36 1 0 -2.715102 7.262410 9.017288 37 1 0 -1.179712 6.586934 10.490853 38 1 0 0.397441 5.479948 12.012697 39 1 0 3.150577 4.908581 8.751949 40 1 0 1.553080 6.010486 7.220108 41 1 0 1.996145 8.568485 2.387282 42 1 0 0.533564 10.950596 -0.868308 43 1 0 -1.405626 11.680481 0.570734 44 1 0 -0.909611 10.855338 5.177132 45 1 0 0.183251 9.948512 6.235614 46 1 0 -0.412628 6.443317 3.702532 47 1 0 -2.183889 6.499851 3.644639 48 1 0 -1.230634 7.386450 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815550 0.000000 3 F 8.691247 5.427965 0.000000 4 O 4.666381 4.235257 4.794096 0.000000 5 N 5.391373 3.498398 5.533223 3.009064 0.000000 6 N 6.202792 4.768927 5.629425 3.100476 1.358807 7 N 7.519716 4.617872 5.536173 4.786991 2.198833 8 N 2.566753 5.244445 7.459633 2.825756 4.557568 9 N 9.350839 12.652571 13.334230 9.093838 10.524614 10 C 7.376283 5.235601 5.597371 4.206175 2.082784 11 C 6.327644 3.401569 5.469697 4.119105 1.349246 12 C 3.972462 2.950615 5.860719 2.424649 1.446074 13 C 4.000684 2.869080 4.884403 1.410413 2.498072 14 C 2.847934 3.042833 5.860044 2.443376 3.833906 15 C 3.767950 3.930898 5.578226 2.919807 5.039314 16 C 1.742348 4.197277 7.167935 2.969642 4.318148 17 C 1.712320 6.232494 9.540816 5.020704 5.971520 18 C 2.547344 6.287466 8.829342 4.133204 5.499621 19 C 8.184517 11.527958 12.415798 8.054180 9.507598 20 C 3.979975 7.575146 9.565448 4.821161 6.289243 21 C 4.688269 8.676347 10.944445 6.175473 7.350299 22 C 6.063283 9.903562 11.766161 7.061599 8.292743 23 C 6.765808 10.172448 11.360299 6.845328 8.323751 24 C 6.302722 9.256760 10.039130 5.653985 7.404847 25 C 4.991036 7.933283 9.072592 4.508539 6.337397 26 C 5.214661 2.374453 3.628419 2.353868 2.867128 27 C 6.393071 3.625923 2.350944 2.644571 3.600321 28 C 7.550789 4.079922 1.348103 4.030078 4.540104 29 C 7.775782 3.621876 2.354912 4.943634 4.898439 30 C 6.844854 2.350077 3.612330 4.793937 4.380831 31 C 5.527017 1.360522 4.067947 3.680286 3.370764 32 H 8.294592 6.285092 5.964914 4.880445 3.124412 33 H 6.250711 2.769388 5.725953 4.666308 2.133955 34 H 4.165520 4.771113 5.738126 0.974269 3.438059 35 H 2.830379 2.320712 6.167157 3.359607 4.029047 36 H 2.443911 7.119846 10.617067 6.082143 6.871642 37 H 4.402370 8.693006 11.469477 6.695602 7.612427 38 H 6.755116 10.770192 12.824912 8.097170 9.170442 39 H 7.132956 9.697367 9.884953 5.816863 7.708555 40 H 4.943098 7.308541 8.042408 3.609886 5.765256 41 H 6.556842 4.514993 2.590545 2.250216 3.848018 42 H 8.806708 4.510222 2.597532 5.987397 5.856033 43 H 7.272416 2.562735 4.511868 5.762570 5.055972 44 H 3.719707 2.354840 6.374015 3.362200 2.057068 45 H 3.611630 3.923940 6.697460 2.600536 2.065955 46 H 4.260593 4.763986 5.509522 2.582267 5.225416 47 H 3.560720 4.512298 6.533373 3.917404 5.946630 48 H 4.658805 3.647502 4.815337 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866058 6.726684 0.000000 9 N 9.892118 12.128767 7.632263 0.000000 10 C 1.326771 1.359301 6.173297 10.967647 0.000000 11 C 2.214789 1.323288 5.804151 11.829615 2.083874 12 C 2.449414 3.602114 3.330340 10.001210 3.475952 13 C 3.203027 4.410136 2.984047 10.039977 4.215034 14 C 4.648233 5.826394 2.474176 10.050815 5.714619 15 C 5.693455 6.874759 3.148317 10.340971 6.713426 16 C 4.975646 6.488960 1.307299 8.894013 6.197609 17 C 6.471224 8.142337 2.311242 7.761457 7.739029 18 C 5.757184 7.666069 1.378989 6.862262 7.073783 19 C 8.954142 11.198369 6.480441 1.169301 10.083077 20 C 6.252301 8.352122 2.458021 5.398700 7.561359 21 C 7.303222 9.368903 3.740278 4.834670 8.578285 22 C 8.055939 10.203526 4.881412 3.514238 9.288457 23 C 7.896198 10.132902 5.088923 2.592984 9.093622 24 C 6.934437 9.201355 4.239310 3.514770 8.139909 25 C 6.051346 8.272641 2.855866 4.836300 7.326845 26 C 3.629143 4.128014 4.443361 11.399966 4.237977 27 C 3.940175 4.397924 5.220551 11.628251 4.353283 28 C 4.903520 4.788097 6.568935 12.959460 4.995247 29 C 5.533441 4.950002 7.231951 14.017214 5.501475 30 C 5.311448 4.698685 6.697933 13.837745 5.402215 31 C 4.416655 4.278990 5.365579 12.592385 4.795314 32 H 2.100548 2.149055 6.898304 10.995513 1.081499 33 H 3.241509 2.154194 6.142951 12.581501 3.146108 34 H 3.464461 5.386464 1.996141 8.220323 4.704293 35 H 5.078968 5.891254 3.324517 10.951200 6.020048 36 H 7.360304 9.005296 3.354861 7.717349 8.609489 37 H 7.719374 9.653957 4.089532 5.638147 8.979654 38 H 8.948738 11.053127 5.843913 3.495602 10.155068 39 H 7.093185 9.367282 4.875040 3.496971 8.227132 40 H 5.462934 7.667014 2.496226 5.650745 6.726148 41 H 3.852912 4.740701 4.980473 10.856372 4.379802 42 H 6.441994 5.622258 8.306461 15.031958 6.259025 43 H 6.091705 5.213288 7.450954 14.727378 6.097531 44 H 3.298611 3.921290 3.823452 10.734051 4.121202 45 H 2.632514 4.225005 2.736141 9.026225 3.836198 46 H 5.626652 7.055369 2.955868 9.605128 6.694586 47 H 6.660389 7.841780 3.453154 10.520265 7.714928 48 H 5.889609 6.772063 4.155999 11.298828 6.748032 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431182 1.551604 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394844 2.910398 2.514708 1.500333 2.483947 17 C 7.097201 4.665217 4.789489 3.907882 4.700501 18 C 6.752723 4.300411 4.265617 3.664161 4.343744 19 C 10.826459 8.915059 8.948509 8.913052 9.234826 20 C 7.606430 5.292350 5.288232 4.924286 5.460382 21 C 8.636955 6.387210 6.563517 6.147282 6.741497 22 C 9.598549 7.465324 7.630942 7.343947 7.854142 23 C 9.655907 7.626079 7.650916 7.540937 7.912734 24 C 8.748199 6.738507 6.592394 6.587094 6.858824 25 C 7.686231 5.524749 5.327069 5.223711 5.555472 26 C 3.252568 2.522729 1.519439 2.531581 3.013198 27 C 3.901844 3.609172 2.533759 3.604255 3.642647 28 C 4.464420 4.744931 3.805773 4.752959 4.655995 29 C 4.516102 5.091701 4.348001 5.118656 5.136579 30 C 3.955616 4.385736 3.843151 4.429805 4.712376 31 C 3.280475 3.093660 2.554042 3.137767 3.689550 32 H 3.127972 4.465150 5.112067 6.634439 7.549210 33 H 1.081818 2.835321 3.696113 4.727708 5.892801 34 H 4.684850 2.641755 1.925449 2.490654 3.034816 35 H 4.659277 2.757717 2.164063 1.094464 2.151424 36 H 7.965620 5.605513 5.841500 4.944116 5.710940 37 H 8.836372 6.577489 6.872991 6.320295 7.014781 38 H 10.449385 8.351798 8.606141 8.278897 8.827537 39 H 9.031796 7.174478 6.919849 7.059922 7.207095 40 H 7.100947 4.990128 4.576312 4.590882 4.797950 41 H 4.392378 3.862851 2.732500 3.840446 3.757395 42 H 5.333014 6.139605 5.431476 6.168914 6.103258 43 H 4.450211 5.054825 4.690715 5.112633 5.449399 44 H 2.654833 1.091861 2.191283 2.684102 4.146067 45 H 3.293335 1.092533 2.170737 2.847177 4.224127 46 H 6.175620 4.193677 2.780531 2.165280 1.092562 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753254 10.334798 6.777230 27 C 4.871327 7.233315 6.581510 10.626099 7.424088 28 C 6.121986 8.517958 7.931631 11.975369 8.805236 29 C 6.565184 8.951716 8.557414 12.993810 9.577494 30 C 5.853063 8.155465 7.944948 12.765804 9.093031 31 C 4.509654 6.790834 6.584663 11.501694 7.752118 32 H 7.064419 8.521715 7.756467 10.193253 8.079509 33 H 5.514240 7.236812 7.077898 11.541426 8.081080 34 H 2.488365 4.249095 3.241472 7.155453 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771261 4.056150 2.687030 4.590163 2.152315 41 H 4.901613 7.161310 6.329640 9.897611 6.990265 42 H 7.629185 10.017771 9.635478 14.022761 10.651790 43 H 6.494495 8.698527 8.632662 13.637802 9.852166 44 H 3.084761 4.701811 4.655417 9.624162 5.808412 45 H 2.638944 3.937077 3.487880 7.937750 4.365939 46 H 2.766977 4.825592 4.180556 8.536406 5.059807 47 H 2.708563 4.544172 4.408535 9.406417 5.572401 48 H 3.437494 5.731135 5.398195 10.209330 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072676 9.121506 9.072825 7.945257 6.722275 27 C 8.779724 9.701896 9.458162 8.216736 7.113578 28 C 10.160801 11.087899 10.827324 9.568470 8.485931 29 C 10.891728 11.916415 11.784731 10.585184 9.424405 30 C 10.338812 11.457873 11.486556 10.383864 9.140115 31 C 8.975871 10.114295 10.197471 9.143245 7.870938 32 H 9.060998 9.637405 9.322204 8.368398 7.706114 33 H 9.089353 10.146023 10.312735 9.439429 8.297408 34 H 5.212458 6.096707 5.912687 4.755952 3.562435 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367150 9.176606 8.799595 7.502375 6.498112 42 H 11.971393 12.987707 12.831033 11.612759 10.471562 43 H 11.046840 12.216720 12.331117 11.278594 10.004510 44 H 6.798367 7.973115 8.295028 7.509539 6.250702 45 H 5.389920 6.443357 6.649807 5.852742 4.671706 46 H 6.402906 7.386547 7.277237 6.131825 4.910149 47 H 6.747113 7.899004 8.071535 7.124634 5.824919 48 H 7.806619 8.904874 8.910328 7.801079 6.525438 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123580 5.023132 5.582667 6.192723 6.266765 33 H 3.349681 4.190859 4.594453 4.329878 3.505476 34 H 3.189671 3.605256 4.991235 5.874857 5.631661 35 H 2.730116 3.991130 4.939837 5.003112 4.067251 36 H 7.256186 8.303955 9.581469 9.978700 9.132878 37 H 8.384253 9.227670 10.590399 11.206005 10.530969 38 H 10.109968 10.736325 12.122940 12.919478 12.413297 39 H 8.162549 8.251718 9.556344 10.668225 10.607053 40 H 5.880365 6.153286 7.509234 8.503332 8.314524 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886474 4.169323 5.142503 5.207089 4.245506 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366950 3.676533 4.786200 5.527835 5.329521 47 H 4.011891 4.693172 5.619038 5.980394 5.465029 48 H 2.673081 3.129214 3.896207 4.276423 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757256 0.000000 33 H 2.927144 4.162106 0.000000 34 H 4.428813 5.342993 5.237525 0.000000 35 H 2.810154 7.019536 4.429979 3.502277 0.000000 36 H 7.772073 9.374206 8.074736 5.289968 5.190198 37 H 9.150704 9.537910 9.184154 5.763892 6.831059 38 H 11.055710 10.491199 10.973479 7.134446 8.951999 39 H 9.438470 8.343253 9.794076 5.010614 8.070083 40 H 7.100610 7.114063 7.731219 2.713398 5.607697 41 H 3.368978 4.895059 4.883763 3.168806 4.475505 42 H 3.388161 6.865738 5.095600 6.928738 6.007465 43 H 2.136758 6.983777 3.771912 6.552545 4.550470 44 H 2.965222 5.171314 2.556060 3.554726 2.462539 45 H 4.145811 4.707144 3.725306 2.417713 3.245373 46 H 4.338604 7.418162 6.386850 2.590287 3.061165 47 H 4.487550 8.573834 6.703908 3.866605 2.511860 48 H 3.169496 7.583637 5.752452 3.683033 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797349 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926392 10.234429 7.432133 5.485970 42 H 11.039998 12.288507 13.995243 11.657789 9.532396 43 H 9.621765 11.153655 13.138348 11.556379 9.225885 44 H 5.560192 6.821133 8.793643 8.039177 5.806134 45 H 4.832526 5.591506 7.306753 6.366936 4.284123 46 H 5.849695 6.833033 8.404948 6.367767 4.052739 47 H 5.452434 6.920014 8.816341 7.554686 5.195036 48 H 6.739081 8.085731 9.890803 8.069300 5.696040 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632103 6.216041 4.705932 0.000000 45 H 4.472216 7.182799 6.133116 1.771176 0.000000 46 H 3.471081 6.488715 6.182401 4.678393 4.365543 47 H 4.830412 6.896403 6.074003 4.789842 4.920342 48 H 3.436950 5.176189 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8164895031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000001 -0.000005 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 989. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2615 437. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 989. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2946 940. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.46D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 0.000000512 0.000001799 2 9 -0.000001007 0.000000507 0.000001502 3 9 -0.000003230 0.000000097 -0.000001076 4 8 -0.000000640 -0.000000143 -0.000000378 5 7 -0.000000119 -0.000000091 -0.000000219 6 7 0.000000445 -0.000000388 -0.000001111 7 7 -0.000000105 -0.000000386 -0.000000877 8 7 0.000000461 0.000000037 0.000000423 9 7 0.000003133 -0.000001167 -0.000002202 10 6 0.000000520 -0.000000370 -0.000001153 11 6 0.000000110 0.000000138 0.000000205 12 6 0.000000185 0.000000208 0.000000384 13 6 -0.000000636 0.000000070 0.000000114 14 6 -0.000000606 0.000000572 0.000000907 15 6 -0.000001425 0.000000359 0.000000802 16 6 0.000000036 0.000000402 0.000000993 17 6 0.000001397 0.000000354 0.000001347 18 6 0.000001162 -0.000000063 0.000000515 19 6 0.000002656 -0.000001042 -0.000001866 20 6 0.000001530 -0.000000244 -0.000000022 21 6 0.000002333 -0.000000292 0.000000127 22 6 0.000002656 -0.000000485 -0.000000441 23 6 0.000002375 -0.000000689 -0.000001204 24 6 0.000001493 -0.000000624 -0.000001390 25 6 0.000001161 -0.000000446 -0.000000778 26 6 -0.000001337 0.000000277 -0.000000018 27 6 -0.000002027 0.000000073 -0.000000466 28 6 -0.000002393 0.000000099 -0.000000577 29 6 -0.000002833 0.000000451 0.000000163 30 6 -0.000002210 0.000000556 0.000000767 31 6 -0.000001499 0.000000438 0.000000866 32 1 0.000000432 -0.000000647 -0.000001935 33 1 -0.000000075 0.000000065 0.000000479 34 1 -0.000000005 -0.000000245 -0.000000400 35 1 -0.000000764 0.000000657 0.000001427 36 1 0.000001886 0.000000290 0.000001722 37 1 0.000002610 -0.000000098 0.000000723 38 1 0.000003318 -0.000000562 -0.000000282 39 1 0.000001256 -0.000000816 -0.000001949 40 1 0.000000531 -0.000000354 -0.000000945 41 1 -0.000001816 -0.000000023 -0.000000968 42 1 -0.000003256 0.000000503 0.000000068 43 1 -0.000002306 0.000000765 0.000001299 44 1 0.000000208 0.000000282 0.000000977 45 1 0.000000758 -0.000000073 0.000000186 46 1 -0.000001454 0.000000302 0.000000257 47 1 -0.000001473 0.000000642 0.000001345 48 1 -0.000001991 0.000000594 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003318 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000429 RMS 0.000000070 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 102 DE= 1.50D-11 DEPred=-8.13D-12 R=-1.84D+00 Trust test=-1.84D+00 RLast= 6.61D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 ITU= 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 -1 Eigenvalues --- 0.00162 0.00246 0.00322 0.00358 0.00571 Eigenvalues --- 0.00791 0.00839 0.00961 0.01251 0.01608 Eigenvalues --- 0.01699 0.01826 0.01931 0.01960 0.02045 Eigenvalues --- 0.02051 0.02112 0.02121 0.02128 0.02146 Eigenvalues --- 0.02174 0.02187 0.02208 0.02217 0.02227 Eigenvalues --- 0.02236 0.02244 0.02261 0.02288 0.02362 Eigenvalues --- 0.02443 0.02524 0.03620 0.04523 0.04599 Eigenvalues --- 0.04967 0.05113 0.05388 0.05526 0.05583 Eigenvalues --- 0.05624 0.05938 0.06437 0.06987 0.07226 Eigenvalues --- 0.08294 0.08359 0.08882 0.09483 0.12463 Eigenvalues --- 0.14606 0.15179 0.15622 0.15698 0.15928 Eigenvalues --- 0.15987 0.15996 0.16002 0.16011 0.16036 Eigenvalues --- 0.16056 0.16069 0.16132 0.16458 0.18172 Eigenvalues --- 0.18635 0.19380 0.20239 0.22035 0.22243 Eigenvalues --- 0.22870 0.22885 0.23551 0.23783 0.23837 Eigenvalues --- 0.24151 0.24548 0.24877 0.24971 0.25156 Eigenvalues --- 0.25235 0.25459 0.25787 0.26344 0.26845 Eigenvalues --- 0.29042 0.29735 0.29935 0.30895 0.32700 Eigenvalues --- 0.33525 0.33609 0.34451 0.34517 0.34542 Eigenvalues --- 0.34649 0.34847 0.35137 0.35277 0.35393 Eigenvalues --- 0.35427 0.35469 0.35492 0.35520 0.35632 Eigenvalues --- 0.35803 0.35957 0.36406 0.36877 0.37496 Eigenvalues --- 0.38968 0.41381 0.41581 0.41967 0.42325 Eigenvalues --- 0.43162 0.45114 0.45308 0.45923 0.46032 Eigenvalues --- 0.46389 0.46699 0.46916 0.47107 0.47679 Eigenvalues --- 0.48003 0.48710 0.49087 0.50737 0.51848 Eigenvalues --- 0.52193 0.53355 0.54428 0.55480 0.58460 Eigenvalues --- 0.62736 0.67286 1.23295 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-6.19579313D-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= 1.62461110D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55992 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -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 0.000109 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.222909D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890919 8.120062 6.735567 2 9 0 -1.792281 10.948067 2.995959 3 9 0 2.395540 9.331943 -0.055779 4 8 0 1.184366 8.321253 4.471357 5 7 0 1.088251 11.290222 4.951495 6 7 0 2.380361 11.058418 5.302316 7 7 0 2.202643 12.983986 4.100517 8 7 0 -0.465263 7.306573 6.529039 9 7 0 3.545357 3.962379 12.095252 10 6 0 2.996072 12.105597 4.768802 11 6 0 1.008395 12.429738 4.233449 12 6 0 0.044447 10.326068 5.219842 13 6 0 0.057029 9.133082 4.227820 14 6 0 -1.258190 8.307033 4.409633 15 6 0 -1.273046 7.083613 3.494302 16 6 0 -1.414257 7.885438 5.841030 17 6 0 -2.157939 7.390907 8.100527 18 6 0 -0.863406 7.021899 7.818245 19 6 0 2.793414 4.484317 11.367635 20 6 0 0.071500 6.373063 8.738634 21 6 0 -0.238775 6.213873 10.098966 22 6 0 0.646699 5.595321 10.963375 23 6 0 1.877525 5.119686 10.482012 24 6 0 2.200554 5.275771 9.125383 25 6 0 1.305181 5.895226 8.269613 26 6 0 0.174647 9.632799 2.797734 27 6 0 1.247089 9.243675 1.993662 28 6 0 1.349128 9.725637 0.697485 29 6 0 0.418747 10.595248 0.149054 30 6 0 -0.651653 10.995787 0.941804 31 6 0 -0.751193 10.512504 2.236063 32 1 0 4.063567 12.240981 4.877268 33 1 0 0.069767 12.810149 3.853191 34 1 0 1.018975 7.872681 5.320255 35 1 0 -2.098625 8.958664 4.150985 36 1 0 -2.715090 7.262450 9.017296 37 1 0 -1.179697 6.586972 10.490860 38 1 0 0.397450 5.479974 12.012703 39 1 0 3.150551 4.908529 8.751939 40 1 0 1.553060 6.010446 7.220099 41 1 0 1.996156 8.568483 2.387284 42 1 0 0.533570 10.950596 -0.868303 43 1 0 -1.405619 11.680478 0.570741 44 1 0 -0.909614 10.855320 5.177151 45 1 0 0.183270 9.948502 6.235617 46 1 0 -0.412616 6.443310 3.702540 47 1 0 -2.183877 6.499847 3.644636 48 1 0 -1.230612 7.386442 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815525 0.000000 3 F 8.691241 5.427965 0.000000 4 O 4.666377 4.235254 4.794099 0.000000 5 N 5.391347 3.498379 5.533231 3.009077 0.000000 6 N 6.202784 4.768900 5.629398 3.100478 1.358807 7 N 7.519682 4.617838 5.536192 4.787012 2.198833 8 N 2.566754 5.244436 7.459634 2.825758 4.557578 9 N 9.350839 12.652563 13.334235 9.093835 10.524634 10 C 7.376266 5.235568 5.597354 4.206187 2.082785 11 C 6.327602 3.401546 5.469733 4.119128 1.349246 12 C 3.972437 2.950611 5.860725 2.424650 1.446074 13 C 4.000675 2.869076 4.884403 1.410413 2.498074 14 C 2.847935 3.042825 5.860041 2.443377 3.833903 15 C 3.767962 3.930897 5.578224 2.919805 5.039315 16 C 1.742348 4.197264 7.167934 2.969643 4.318145 17 C 1.712321 6.232472 9.540813 5.020700 5.971500 18 C 2.547344 6.287451 8.829342 4.133201 5.499618 19 C 8.184518 11.527949 12.415802 8.054177 9.507616 20 C 3.979976 7.575134 9.565449 4.821159 6.289249 21 C 4.688270 8.676329 10.944442 6.175466 7.350291 22 C 6.063284 9.903546 11.766160 7.061593 8.292742 23 C 6.765809 10.172438 11.360302 6.845325 8.323766 24 C 6.302722 9.256755 10.039137 5.653987 7.404875 25 C 4.991036 7.933277 9.072599 4.508542 6.337424 26 C 5.214651 2.374453 3.628418 2.353869 2.867125 27 C 6.393065 3.625923 2.350944 2.644574 3.600328 28 C 7.550781 4.079922 1.348103 4.030080 4.540108 29 C 7.775769 3.621877 2.354912 4.943635 4.898435 30 C 6.844837 2.350077 3.612330 4.793938 4.380820 31 C 5.527001 1.360522 4.067947 3.680286 3.370753 32 H 8.294584 6.285054 5.964877 4.880453 3.124413 33 H 6.250653 2.769372 5.726010 4.666331 2.133954 34 H 4.165522 4.771112 5.738128 0.974269 3.438076 35 H 2.830380 2.320702 6.167148 3.359607 4.029040 36 H 2.443912 7.119821 10.617063 6.082137 6.871615 37 H 4.402371 8.692983 11.469471 6.695591 7.612405 38 H 6.755117 10.770174 12.824909 8.097161 9.170434 39 H 7.132956 9.697366 9.884964 5.816868 7.708596 40 H 4.943096 7.308540 8.042419 3.609896 5.765296 41 H 6.556840 4.514992 2.590546 2.250219 3.848030 42 H 8.806696 4.510223 2.597531 5.987399 5.856028 43 H 7.272397 2.562736 4.511869 5.762570 5.055957 44 H 3.719659 2.354846 6.374031 3.362200 2.057067 45 H 3.611617 3.923942 6.697458 2.600528 2.065956 46 H 4.260603 4.763986 5.509528 2.582267 5.225423 47 H 3.560739 4.512293 6.533368 3.917404 5.946629 48 H 4.658816 3.647506 4.815329 3.288234 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866083 6.726698 0.000000 9 N 9.892166 12.128811 7.632262 0.000000 10 C 1.326771 1.359301 6.173322 10.967706 0.000000 11 C 2.214789 1.323288 5.804156 11.829636 2.083874 12 C 2.449415 3.602114 3.330339 10.001209 3.475953 13 C 3.203019 4.410139 2.984047 10.039974 4.215030 14 C 4.648231 5.826388 2.474174 10.050812 5.714616 15 C 5.693450 6.874759 3.148310 10.340960 6.713422 16 C 4.975655 6.488955 1.307299 8.894012 6.197613 17 C 6.471227 8.142314 2.311242 7.761457 7.739026 18 C 5.757205 7.666070 1.378988 6.862262 7.073801 19 C 8.954189 11.198410 6.480441 1.169301 10.083133 20 C 6.252333 8.352137 2.458020 5.398700 7.561391 21 C 7.303242 9.368903 3.740277 4.834670 8.578304 22 C 8.055966 10.203536 4.881411 3.514238 9.288486 23 C 7.896241 10.132936 5.088922 2.592984 9.093672 24 C 6.934492 9.201405 4.239308 3.514771 8.139974 25 C 6.051397 8.272684 2.855865 4.836300 7.326902 26 C 3.629118 4.128010 4.443360 11.399964 4.237957 27 C 3.940151 4.397936 5.220552 11.628252 4.353268 28 C 4.903490 4.788105 6.568935 12.959462 4.995223 29 C 5.533405 4.949991 7.231948 14.017214 5.501439 30 C 5.311412 4.698660 6.697928 13.837743 5.402174 31 C 4.416624 4.278967 5.365575 12.592382 4.795280 32 H 2.100549 2.149055 6.898336 10.995594 1.081499 33 H 3.241508 2.154194 6.142945 12.581507 3.146108 34 H 3.464479 5.386489 1.996146 8.220319 4.704316 35 H 5.078961 5.891237 3.324518 10.951200 6.020035 36 H 7.360304 9.005265 3.354861 7.717349 8.609480 37 H 7.719380 9.653936 4.089531 5.638147 8.979655 38 H 8.948758 11.053127 5.843913 3.495601 10.155089 39 H 7.093252 9.367351 4.875039 3.496972 8.227213 40 H 5.462997 7.667073 2.496224 5.650747 6.726218 41 H 3.852895 4.740724 4.980476 10.856375 4.379799 42 H 6.441957 5.622246 8.306458 15.031959 6.258985 43 H 6.091668 5.213253 7.450949 14.727375 6.097485 44 H 3.298613 3.921288 3.823435 10.734036 4.121204 45 H 2.632522 4.225007 2.736144 9.026218 3.836203 46 H 5.626653 7.055381 2.955857 9.605112 6.694592 47 H 6.660386 7.841776 3.453147 10.520255 7.714924 48 H 5.889594 6.772059 4.155991 11.298815 6.748019 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431190 1.551606 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859382 3.902152 2.550975 1.528008 0.000000 16 C 5.394833 2.910390 2.514705 1.500332 2.483947 17 C 7.097167 4.665193 4.789479 3.907881 4.700508 18 C 6.752712 4.300399 4.265612 3.664159 4.343742 19 C 10.826478 8.915057 8.948507 8.913049 9.234815 20 C 7.606430 5.292342 5.288228 4.924284 5.460376 21 C 8.636939 6.387192 6.563508 6.147280 6.741495 22 C 9.598541 7.465310 7.630934 7.343944 7.854138 23 C 9.655920 7.626075 7.650913 7.540934 7.912724 24 C 8.748229 6.738513 6.592395 6.587090 6.858809 25 C 7.686257 5.524754 5.327071 5.223708 5.555458 26 C 3.252580 2.522732 1.519439 2.531579 3.013199 27 C 3.901873 3.609177 2.533760 3.604252 3.642646 28 C 4.464448 4.744936 3.805773 4.752955 4.655993 29 C 4.516118 5.091704 4.348000 5.118650 5.136578 30 C 3.955616 4.385737 3.843150 4.429799 4.712375 31 C 3.280471 3.093661 2.554040 3.137762 3.689551 32 H 3.127973 4.465151 5.112061 6.634435 7.549204 33 H 1.081818 2.835319 3.696124 4.727700 5.892806 34 H 4.684872 2.641760 1.925452 2.490657 3.034813 35 H 4.659263 2.757718 2.164063 1.094464 2.151425 36 H 7.965576 5.605485 5.841489 4.944115 5.710949 37 H 8.836337 6.577461 6.872978 6.320292 7.014784 38 H 10.449368 8.351779 8.606131 8.278895 8.827535 39 H 9.031842 7.174491 6.919854 7.059919 7.207076 40 H 7.100989 4.990144 4.576319 4.590878 4.797929 41 H 4.392412 3.862856 2.732501 3.840445 3.757394 42 H 5.333028 6.139608 5.431475 6.168909 6.103257 43 H 4.450200 5.054825 4.690714 5.112627 5.449399 44 H 2.654830 1.091862 2.191285 2.684093 4.146063 45 H 3.293333 1.092533 2.170736 2.847183 4.224128 46 H 6.175634 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800592 4.238801 2.808478 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010376 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153829 3.776089 2.485134 3.715272 1.403666 26 C 3.852211 6.211815 5.753249 10.334796 6.777227 27 C 4.871325 7.233309 6.581508 10.626099 7.424088 28 C 6.121983 8.517952 7.931628 11.975370 8.805235 29 C 6.565178 8.951706 8.557408 12.993810 9.577490 30 C 5.853055 8.155451 7.944940 12.765801 9.093024 31 C 4.509646 6.790820 6.584654 11.501690 7.752111 32 H 7.064428 8.521722 7.756496 10.193330 8.079555 33 H 5.514219 7.236762 7.077874 11.541430 8.081066 34 H 2.488370 4.249094 3.241472 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601949 2.938323 37 H 4.833420 2.704988 2.726183 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896321 4.631411 2.673830 3.409633 40 H 3.771259 4.056148 2.687028 4.590164 2.152315 41 H 4.901615 7.161308 6.329641 9.897613 6.990266 42 H 7.629179 10.017760 9.635472 14.022761 10.651787 43 H 6.494486 8.698510 8.632651 13.637798 9.852158 44 H 3.084737 4.701766 4.655387 9.624146 5.808388 45 H 2.638944 3.937060 3.487871 7.937743 4.365930 46 H 2.766976 4.825596 4.180551 8.536390 5.059797 47 H 2.708565 4.544186 4.408536 9.406407 5.572398 48 H 3.437493 5.731141 5.398192 10.209317 6.506413 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072668 9.121499 9.072822 7.945259 6.722277 27 C 8.779719 9.701892 9.458162 8.216740 7.113582 28 C 10.160796 11.087895 10.827324 9.568474 8.485935 29 C 10.891719 11.916408 11.784729 10.585186 9.424407 30 C 10.338801 11.457863 11.486552 10.383864 9.140115 31 C 8.975859 10.114285 10.197466 9.143244 7.870937 32 H 9.061033 9.637452 9.322273 8.368480 7.706186 33 H 9.089322 10.146000 10.312734 9.439445 8.297421 34 H 5.212453 6.096701 5.912683 4.755951 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275315 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397047 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176604 8.799597 7.502381 6.498119 42 H 11.971385 12.987701 12.831032 11.612762 10.471564 43 H 11.046827 12.216709 12.331112 11.278593 10.004509 44 H 6.798333 7.973085 8.295010 7.509530 6.250693 45 H 5.389902 6.443341 6.649799 5.852742 4.671709 46 H 6.402900 7.386539 7.277223 6.131805 4.910130 47 H 6.747117 7.899004 8.071527 7.124618 5.824903 48 H 7.806616 8.904868 8.910316 7.801062 6.525423 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123551 5.023104 5.582626 6.192670 6.266712 33 H 3.349708 4.190904 4.594503 4.329920 3.505501 34 H 3.189673 3.605258 4.991237 5.874859 5.631663 35 H 2.730111 3.991124 4.939829 5.003101 4.067240 36 H 7.256176 8.303948 9.581462 9.978687 9.132862 37 H 8.384240 9.227662 10.590390 11.205992 10.530952 38 H 10.109958 10.736319 12.122934 12.919469 12.413285 39 H 8.162554 8.251726 9.556353 10.668232 10.607058 40 H 5.880372 6.153295 7.509243 8.503338 8.314528 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886485 4.169336 5.142519 5.207104 4.245520 45 H 3.452359 4.429749 5.663904 6.125356 5.460620 46 H 3.366955 3.676538 4.786206 5.527840 5.329526 47 H 4.011891 4.693169 5.619034 5.980389 5.465025 48 H 2.673080 3.129208 3.896201 4.276421 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757214 0.000000 33 H 2.927158 4.162106 0.000000 34 H 4.428815 5.343016 5.237544 0.000000 35 H 2.810145 7.019523 4.429960 3.502282 0.000000 36 H 7.772057 9.374209 8.074675 5.289966 5.190199 37 H 9.150688 9.537927 9.184103 5.763884 6.831059 38 H 11.055697 10.491238 10.973445 7.134438 8.952000 39 H 9.438473 8.343352 9.794109 5.010616 8.070082 40 H 7.100614 7.114145 7.731248 2.713406 5.607696 41 H 3.368977 4.895043 4.883809 3.168808 4.475501 42 H 3.388161 6.865680 5.095641 6.928739 6.007453 43 H 2.136758 6.983719 3.771923 6.552546 4.550459 44 H 2.965235 5.171316 2.556054 3.554725 2.462533 45 H 4.145812 4.707152 3.725300 2.417710 3.245385 46 H 4.338608 7.418166 6.386864 2.590281 3.061165 47 H 4.487547 8.573830 6.703904 3.866605 2.511860 48 H 3.169499 7.583617 5.752465 3.683027 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472395 0.000000 41 H 8.237635 8.926386 10.234425 7.432142 5.485982 42 H 11.039986 12.288494 13.995234 11.657797 9.532402 43 H 9.621746 11.153636 13.138334 11.556383 9.225888 44 H 5.560142 6.821088 8.793608 8.039177 5.806135 45 H 4.832505 5.591480 7.306733 6.366943 4.284135 46 H 5.849702 6.833033 8.404942 6.367743 4.052712 47 H 5.452452 6.920025 8.816345 7.554665 5.195012 48 H 6.739090 8.085733 9.890799 8.069280 5.696019 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632113 6.216057 4.705945 0.000000 45 H 4.472212 7.182798 6.133118 1.771177 0.000000 46 H 3.471086 6.488721 6.182406 4.678388 4.365539 47 H 4.830411 6.896398 6.073999 4.789833 4.920345 48 H 3.436943 5.176186 4.688484 4.427336 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417649 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8173415747 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000003 0.000005 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3308. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 2969 2513. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3308. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 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 0.000000857 0.000000524 0.000001953 2 9 -0.000000984 0.000000765 0.000001419 3 9 -0.000002943 0.000000010 -0.000001264 4 8 -0.000000594 0.000000003 -0.000000730 5 7 0.000000704 -0.000000085 -0.000000191 6 7 0.000000291 -0.000000369 -0.000000889 7 7 0.000000245 -0.000000074 -0.000000553 8 7 0.000000395 0.000000092 0.000000356 9 7 0.000002999 -0.000001214 -0.000002375 10 6 0.000000048 -0.000000539 -0.000001431 11 6 -0.000000117 -0.000000271 -0.000000493 12 6 0.000000158 -0.000000154 0.000000245 13 6 -0.000000505 0.000000355 0.000000360 14 6 -0.000000835 0.000000097 0.000000915 15 6 -0.000001459 0.000000657 0.000000877 16 6 0.000000084 0.000000231 0.000000972 17 6 0.000001296 0.000000126 0.000001441 18 6 0.000001033 0.000000160 0.000000652 19 6 0.000002764 -0.000000824 -0.000001697 20 6 0.000001527 -0.000000200 -0.000000017 21 6 0.000002257 -0.000000237 0.000000180 22 6 0.000002732 -0.000000565 -0.000000379 23 6 0.000002259 -0.000000758 -0.000001216 24 6 0.000001637 -0.000000717 -0.000001400 25 6 0.000001169 -0.000000409 -0.000000825 26 6 -0.000001418 0.000000224 0.000000466 27 6 -0.000001783 0.000000177 -0.000000492 28 6 -0.000002865 0.000000326 -0.000000377 29 6 -0.000002648 0.000000402 0.000000070 30 6 -0.000002205 0.000000582 0.000000820 31 6 -0.000001536 0.000000483 0.000000708 32 1 0.000000300 -0.000000701 -0.000001853 33 1 -0.000000180 0.000000332 0.000000604 34 1 -0.000000457 0.000000024 -0.000000516 35 1 -0.000000594 0.000000487 0.000001546 36 1 0.000001839 0.000000286 0.000001676 37 1 0.000002616 -0.000000159 0.000000747 38 1 0.000003271 -0.000000552 -0.000000302 39 1 0.000001255 -0.000000821 -0.000001999 40 1 0.000000594 -0.000000416 -0.000000914 41 1 -0.000001806 -0.000000120 -0.000001002 42 1 -0.000003324 0.000000473 0.000000104 43 1 -0.000002272 0.000000717 0.000001293 44 1 0.000000393 0.000000248 0.000000896 45 1 0.000000706 0.000000009 0.000000228 46 1 -0.000001423 0.000000268 0.000000283 47 1 -0.000001450 0.000000631 0.000001299 48 1 -0.000002033 0.000000498 0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003324 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000086 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 103 DE= 4.59D-11 DEPred=-1.22D-11 R=-3.76D+00 Trust test=-3.76D+00 RLast= 8.29D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 ITU= 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 1 Eigenvalues --- 0.00180 0.00241 0.00307 0.00359 0.00563 Eigenvalues --- 0.00791 0.00848 0.00963 0.01255 0.01613 Eigenvalues --- 0.01698 0.01826 0.01932 0.02019 0.02045 Eigenvalues --- 0.02078 0.02118 0.02122 0.02128 0.02150 Eigenvalues --- 0.02174 0.02186 0.02207 0.02216 0.02227 Eigenvalues --- 0.02237 0.02244 0.02262 0.02289 0.02406 Eigenvalues --- 0.02443 0.02531 0.03660 0.04541 0.04604 Eigenvalues --- 0.04953 0.05107 0.05389 0.05538 0.05599 Eigenvalues --- 0.05648 0.05939 0.06460 0.06994 0.07231 Eigenvalues --- 0.08337 0.08366 0.08888 0.09514 0.12464 Eigenvalues --- 0.14543 0.15287 0.15652 0.15782 0.15921 Eigenvalues --- 0.15992 0.15996 0.16002 0.16011 0.16037 Eigenvalues --- 0.16058 0.16088 0.16131 0.16577 0.18391 Eigenvalues --- 0.18509 0.19323 0.20197 0.22034 0.22290 Eigenvalues --- 0.22877 0.22904 0.23575 0.23786 0.23837 Eigenvalues --- 0.24273 0.24554 0.24957 0.24973 0.25226 Eigenvalues --- 0.25363 0.25446 0.25810 0.26333 0.27098 Eigenvalues --- 0.29259 0.29717 0.30264 0.31010 0.32742 Eigenvalues --- 0.33542 0.33602 0.34453 0.34516 0.34543 Eigenvalues --- 0.34651 0.34882 0.35157 0.35276 0.35393 Eigenvalues --- 0.35432 0.35471 0.35494 0.35519 0.35626 Eigenvalues --- 0.35802 0.35958 0.36391 0.36862 0.37599 Eigenvalues --- 0.38854 0.41319 0.41568 0.41981 0.42328 Eigenvalues --- 0.43213 0.45144 0.45368 0.45956 0.46070 Eigenvalues --- 0.46345 0.46700 0.46913 0.47107 0.47686 Eigenvalues --- 0.48001 0.48750 0.49202 0.50778 0.51738 Eigenvalues --- 0.52548 0.53348 0.54442 0.55543 0.58461 Eigenvalues --- 0.62743 0.67248 1.23294 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-8.53565666D-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= 1.79538771D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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2.65254 R35 2.61430 0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55992 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.292706D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120039 6.735565 2 9 0 -1.792286 10.948077 2.995955 3 9 0 2.395530 9.331939 -0.055783 4 8 0 1.184357 8.321254 4.471351 5 7 0 1.088264 11.290212 4.951493 6 7 0 2.380365 11.058402 5.302341 7 7 0 2.202682 12.983962 4.100523 8 7 0 -0.465263 7.306581 6.529042 9 7 0 3.545372 3.962403 12.095255 10 6 0 2.996092 12.105573 4.768829 11 6 0 1.008428 12.429723 4.233435 12 6 0 0.044446 10.326072 5.219836 13 6 0 0.057021 9.133085 4.227817 14 6 0 -1.258198 8.307037 4.409635 15 6 0 -1.273061 7.083619 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157948 7.390884 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793426 4.484338 11.367638 20 6 0 0.071501 6.373066 8.738635 21 6 0 -0.238784 6.213850 10.098962 22 6 0 0.646693 5.595305 10.963371 23 6 0 1.877534 5.119700 10.482015 24 6 0 2.200572 5.275808 9.125391 25 6 0 1.305196 5.895258 8.269620 26 6 0 0.174637 9.632801 2.797731 27 6 0 1.247078 9.243675 1.993657 28 6 0 1.349118 9.725637 0.697481 29 6 0 0.418739 10.595250 0.149049 30 6 0 -0.651658 10.995791 0.941800 31 6 0 -0.751200 10.512508 2.236059 32 1 0 4.063586 12.240950 4.877315 33 1 0 0.069809 12.810141 3.853161 34 1 0 1.018965 7.872687 5.320252 35 1 0 -2.098633 8.958669 4.150992 36 1 0 -2.715102 7.262415 9.017289 37 1 0 -1.179718 6.586924 10.490851 38 1 0 0.397435 5.479938 12.012696 39 1 0 3.150581 4.908590 8.751951 40 1 0 1.553084 6.010495 7.220110 41 1 0 1.996143 8.568480 2.387278 42 1 0 0.533563 10.950596 -0.868308 43 1 0 -1.405623 11.680484 0.570737 44 1 0 -0.909608 10.855334 5.177136 45 1 0 0.183258 9.948508 6.235614 46 1 0 -0.412630 6.443315 3.702533 47 1 0 -2.183891 6.499852 3.644639 48 1 0 -1.230633 7.386449 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815547 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666381 4.235256 4.794097 0.000000 5 N 5.391371 3.498393 5.533226 3.009067 0.000000 6 N 6.202793 4.768920 5.629422 3.100477 1.358807 7 N 7.519712 4.617864 5.536184 4.786997 2.198833 8 N 2.566753 5.244443 7.459634 2.825757 4.557568 9 N 9.350839 12.652568 13.334233 9.093837 10.524614 10 C 7.376283 5.235594 5.597374 4.206179 2.082784 11 C 6.327638 3.401563 5.469708 4.119111 1.349246 12 C 3.972460 2.950613 5.860720 2.424649 1.446074 13 C 4.000684 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042833 5.860043 2.443376 3.833905 15 C 3.767951 3.930900 5.578226 2.919806 5.039314 16 C 1.742348 4.197275 7.167935 2.969643 4.318148 17 C 1.712320 6.232491 9.540816 5.020705 5.971519 18 C 2.547344 6.287464 8.829343 4.133204 5.499620 19 C 8.184518 11.527955 12.415801 8.054180 9.507598 20 C 3.979975 7.575144 9.565449 4.821162 6.289243 21 C 4.688270 8.676346 10.944448 6.175475 7.350303 22 C 6.063283 9.903560 11.766164 7.061601 8.292746 23 C 6.765808 10.172445 11.360301 6.845328 8.323751 24 C 6.302722 9.256756 10.039131 5.653983 7.404844 25 C 4.991037 7.933279 9.072593 4.508537 6.337394 26 C 5.214660 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644572 3.600323 28 C 7.550788 4.079922 1.348103 4.030078 4.540106 29 C 7.775780 3.621877 2.354912 4.943634 4.898438 30 C 6.844852 2.350077 3.612330 4.793937 4.380828 31 C 5.527015 1.360522 4.067947 3.680286 3.370761 32 H 8.294594 6.285084 5.964914 4.880449 3.124412 33 H 6.250701 2.769383 5.725968 4.666313 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438061 35 H 2.830379 2.320712 6.167154 3.359606 4.029046 36 H 2.443911 7.119842 10.617067 6.082144 6.871640 37 H 4.402370 8.693006 11.469481 6.695606 7.612434 38 H 6.755116 10.770192 12.824916 8.097172 9.170448 39 H 7.132956 9.697362 9.884953 5.816859 7.708550 40 H 4.943098 7.308536 8.042408 3.609881 5.765249 41 H 6.556842 4.514993 2.590546 2.250217 3.848021 42 H 8.806706 4.510222 2.597531 5.987398 5.856032 43 H 7.272414 2.562735 4.511868 5.762570 5.055968 44 H 3.719701 2.354840 6.374018 3.362200 2.057067 45 H 3.611631 3.923940 6.697460 2.600535 2.065955 46 H 4.260593 4.763987 5.509524 2.582266 5.225418 47 H 3.560720 4.512299 6.533371 3.917403 5.946630 48 H 4.658806 3.647506 4.815335 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866062 6.726685 0.000000 9 N 9.892124 12.128771 7.632263 0.000000 10 C 1.326771 1.359301 6.173302 10.967654 0.000000 11 C 2.214790 1.323288 5.804150 11.829615 2.083874 12 C 2.449415 3.602114 3.330338 10.001207 3.475952 13 C 3.203026 4.410139 2.984047 10.039976 4.215035 14 C 4.648233 5.826394 2.474176 10.050815 5.714620 15 C 5.693455 6.874761 3.148317 10.340971 6.713427 16 C 4.975648 6.488960 1.307299 8.894013 6.197610 17 C 6.471228 8.142335 2.311242 7.761457 7.739031 18 C 5.757189 7.666069 1.378989 6.862262 7.073787 19 C 8.954148 11.198373 6.480441 1.169301 10.083084 20 C 6.252307 8.352123 2.458021 5.398700 7.561364 21 C 7.303232 9.368908 3.740278 4.834670 8.578294 22 C 8.055949 10.203531 4.881412 3.514238 9.288467 23 C 7.896204 10.132905 5.088923 2.592984 9.093628 24 C 6.934438 9.201355 4.239309 3.514770 8.139912 25 C 6.051346 8.272640 2.855866 4.836300 7.326846 26 C 3.629139 4.128016 4.443361 11.399965 4.237976 27 C 3.940173 4.397932 5.220552 11.628252 4.353284 28 C 4.903516 4.788105 6.568936 12.959461 4.995247 29 C 5.533435 4.950004 7.231951 14.017215 5.501471 30 C 5.311441 4.698682 6.697932 13.837744 5.402208 31 C 4.416648 4.278987 5.365579 12.592384 4.795308 32 H 2.100548 2.149055 6.898310 10.995524 1.081499 33 H 3.241509 2.154194 6.142948 12.581498 3.146108 34 H 3.464464 5.386470 1.996142 8.220323 4.704298 35 H 5.078967 5.891252 3.324517 10.951200 6.020046 36 H 7.360308 9.005292 3.354861 7.717349 8.609490 37 H 7.719387 9.653964 4.089533 5.638146 8.979666 38 H 8.948750 11.053134 5.843914 3.495602 10.155080 39 H 7.093182 9.367280 4.875040 3.496971 8.227131 40 H 5.462929 7.667010 2.496225 5.650745 6.726144 41 H 3.852912 4.740711 4.980474 10.856374 4.379806 42 H 6.441988 5.622261 8.306461 15.031959 6.259021 43 H 6.091697 5.213283 7.450953 14.727377 6.097522 44 H 3.298611 3.921288 3.823447 10.734045 4.121202 45 H 2.632516 4.225005 2.736140 9.026220 3.836199 46 H 5.626653 7.055374 2.955867 9.605127 6.694589 47 H 6.660389 7.841781 3.453154 10.520266 7.714929 48 H 5.889607 6.772065 4.155998 11.298827 6.748032 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394842 2.910396 2.514708 1.500333 2.483947 17 C 7.097196 4.665214 4.789488 3.907882 4.700501 18 C 6.752721 4.300409 4.265617 3.664161 4.343744 19 C 10.826459 8.915056 8.948509 8.913052 9.234826 20 C 7.606428 5.292347 5.288232 4.924286 5.460382 21 C 8.636956 6.387211 6.563518 6.147282 6.741496 22 C 9.598550 7.465324 7.630943 7.343947 7.854141 23 C 9.655906 7.626077 7.650916 7.540937 7.912734 24 C 8.748196 6.738502 6.592391 6.587093 6.858825 25 C 7.686227 5.524743 5.327066 5.223711 5.555473 26 C 3.252572 2.522730 1.519439 2.531581 3.013199 27 C 3.901853 3.609173 2.533759 3.604254 3.642647 28 C 4.464429 4.744932 3.805773 4.752958 4.655994 29 C 4.516108 5.091702 4.348001 5.118654 5.136579 30 C 3.955617 4.385736 3.843151 4.429805 4.712377 31 C 3.280474 3.093660 2.554042 3.137767 3.689552 32 H 3.127972 4.465150 5.112068 6.634439 7.549211 33 H 1.081818 2.835320 3.696116 4.727706 5.892803 34 H 4.684854 2.641755 1.925449 2.490654 3.034816 35 H 4.659275 2.757717 2.164063 1.094464 2.151424 36 H 7.965613 5.605510 5.841499 4.944116 5.710941 37 H 8.836376 6.577492 6.872994 6.320296 7.014779 38 H 10.449388 8.351800 8.606143 8.278898 8.827536 39 H 9.031791 7.174470 6.919845 7.059921 7.207096 40 H 7.100941 4.990119 4.576307 4.590881 4.797952 41 H 4.392388 3.862853 2.732500 3.840445 3.757394 42 H 5.333020 6.139606 5.431476 6.168913 6.103258 43 H 4.450209 5.054825 4.690715 5.112633 5.449401 44 H 2.654832 1.091861 2.191283 2.684100 4.146066 45 H 3.293334 1.092533 2.170737 2.847178 4.224127 46 H 6.175624 4.193676 2.780531 2.165280 1.092562 47 H 6.760247 4.699647 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722915 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951828 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753254 10.334798 6.777230 27 C 4.871327 7.233315 6.581511 10.626100 7.424089 28 C 6.121986 8.517958 7.931631 11.975370 8.805237 29 C 6.565183 8.951715 8.557414 12.993811 9.577494 30 C 5.853062 8.155463 7.944947 12.765804 9.093030 31 C 4.509654 6.790833 6.584662 11.501693 7.752117 32 H 7.064421 8.521719 7.756473 10.193264 8.079517 33 H 5.514235 7.236803 7.077893 11.541423 8.081076 34 H 2.488365 4.249096 3.241473 7.155453 3.851220 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833422 2.704987 2.726183 4.579901 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771260 4.056151 2.687030 4.590163 2.152316 41 H 4.901614 7.161310 6.329641 9.897613 6.990266 42 H 7.629184 10.017769 9.635477 14.022762 10.651790 43 H 6.494494 8.698525 8.632660 13.637801 9.852164 44 H 3.084756 4.701804 4.655411 9.624156 5.808406 45 H 2.638944 3.937076 3.487879 7.937746 4.365936 46 H 2.766976 4.825591 4.180555 8.536406 5.059806 47 H 2.708563 4.544173 4.408536 9.406418 5.572402 48 H 3.437494 5.731135 5.398195 10.209330 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072677 9.121507 9.072825 7.945255 6.722273 27 C 8.779726 9.701898 9.458163 8.216735 7.113577 28 C 10.160803 11.087901 10.827325 9.568470 8.485931 29 C 10.891729 11.916416 11.784731 10.585183 9.424404 30 C 10.338813 11.457873 11.486555 10.383862 9.140113 31 C 8.975872 10.114295 10.197470 9.143242 7.870935 32 H 9.061011 9.637419 9.322214 8.368403 7.706118 33 H 9.089351 10.146021 10.312732 9.439424 8.297402 34 H 5.212460 6.096708 5.912687 4.755950 3.562433 35 H 6.809656 8.078214 8.404132 7.535999 6.159029 36 H 2.898560 4.227074 5.275315 5.303032 4.311719 37 H 1.085411 2.131281 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367153 9.176609 8.799597 7.502376 6.498113 42 H 11.971395 12.987709 12.831034 11.612758 10.471561 43 H 11.046840 12.216720 12.331116 11.278591 10.004508 44 H 6.798364 7.973111 8.295023 7.509531 6.250694 45 H 5.389921 6.443356 6.649803 5.852734 4.671698 46 H 6.402904 7.386545 7.277237 6.131826 4.910150 47 H 6.747112 7.899003 8.071536 7.124636 5.824921 48 H 7.806619 8.904873 8.910327 7.801079 6.525439 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123577 5.023132 5.582665 6.192716 6.266756 33 H 3.349688 4.190870 4.594466 4.329889 3.505482 34 H 3.189671 3.605257 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003110 4.067250 36 H 7.256185 8.303954 9.581469 9.978698 9.132876 37 H 8.384256 9.227674 10.590403 11.206007 10.530970 38 H 10.109969 10.736328 12.122943 12.919480 12.413298 39 H 8.162546 8.251716 9.556343 10.668223 10.607050 40 H 5.880362 6.153284 7.509232 8.503330 8.314520 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886476 4.169326 5.142506 5.207092 4.245508 45 H 3.452359 4.429752 5.663905 6.125357 5.460619 46 H 3.366952 3.676534 4.786202 5.527837 5.329523 47 H 4.011891 4.693171 5.619037 5.980394 5.465029 48 H 2.673081 3.129212 3.896206 4.276423 3.952455 31 32 33 34 35 31 C 0.000000 32 H 5.757248 0.000000 33 H 2.927147 4.162106 0.000000 34 H 4.428813 5.342998 5.237528 0.000000 35 H 2.810153 7.019534 4.429975 3.502277 0.000000 36 H 7.772071 9.374209 8.074726 5.289969 5.190198 37 H 9.150706 9.537926 9.184153 5.763895 6.831061 38 H 11.055711 10.491215 10.973477 7.134448 8.952000 39 H 9.438466 8.343254 9.794070 5.010611 8.070082 40 H 7.100607 7.114062 7.731211 2.713393 5.607696 41 H 3.368978 4.895062 4.883775 3.168807 4.475504 42 H 3.388161 6.865731 5.095611 6.928738 6.007462 43 H 2.136758 6.983766 3.771914 6.552544 4.550469 44 H 2.965224 5.171314 2.556058 3.554724 2.462537 45 H 4.145811 4.707145 3.725304 2.417711 3.245375 46 H 4.338607 7.418166 6.386853 2.590286 3.061165 47 H 4.487550 8.573836 6.703908 3.866606 2.511860 48 H 3.169499 7.583636 5.752457 3.683032 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232729 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325909 4.959039 4.305659 0.000000 40 H 4.797350 4.300956 4.958416 2.472393 0.000000 41 H 8.237638 8.926396 10.234433 7.432132 5.485969 42 H 11.039997 12.288509 13.995245 11.657788 9.532394 43 H 9.621762 11.153656 13.138349 11.556375 9.225881 44 H 5.560184 6.821133 8.793641 8.039167 5.806123 45 H 4.832525 5.591511 7.306755 6.366925 4.284111 46 H 5.849695 6.833031 8.404945 6.367768 4.052741 47 H 5.452435 6.920012 8.816339 7.554690 5.195041 48 H 6.739082 8.085730 9.890801 8.069301 5.696041 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216044 4.705934 0.000000 45 H 4.472216 7.182799 6.133116 1.771176 0.000000 46 H 3.471082 6.488717 6.182404 4.678392 4.365542 47 H 4.830410 6.896402 6.074003 4.789840 4.920343 48 H 3.436947 5.176189 4.688483 4.427334 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8165105664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000002 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2209. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2209. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2408 617. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 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 0.000000593 0.000000516 0.000001763 2 9 -0.000000971 0.000000535 0.000001447 3 9 -0.000003142 0.000000057 -0.000001128 4 8 -0.000000626 -0.000000106 -0.000000436 5 7 -0.000000007 0.000000025 -0.000000166 6 7 0.000000418 -0.000000393 -0.000001092 7 7 -0.000000107 -0.000000290 -0.000000889 8 7 0.000000509 0.000000006 0.000000480 9 7 0.000003139 -0.000001185 -0.000002198 10 6 0.000000463 -0.000000426 -0.000001157 11 6 0.000000133 0.000000027 0.000000091 12 6 0.000000112 0.000000014 0.000000333 13 6 -0.000000525 0.000000234 0.000000120 14 6 -0.000000760 0.000000439 0.000000917 15 6 -0.000001379 0.000000441 0.000000815 16 6 -0.000000059 0.000000459 0.000000992 17 6 0.000001390 0.000000326 0.000001356 18 6 0.000001173 -0.000000044 0.000000490 19 6 0.000002650 -0.000001006 -0.000001879 20 6 0.000001537 -0.000000257 -0.000000006 21 6 0.000002314 -0.000000261 0.000000114 22 6 0.000002695 -0.000000517 -0.000000410 23 6 0.000002341 -0.000000688 -0.000001202 24 6 0.000001538 -0.000000650 -0.000001382 25 6 0.000001143 -0.000000450 -0.000000786 26 6 -0.000001330 0.000000238 0.000000052 27 6 -0.000002003 0.000000096 -0.000000438 28 6 -0.000002510 0.000000142 -0.000000482 29 6 -0.000002801 0.000000449 0.000000147 30 6 -0.000002234 0.000000550 0.000000775 31 6 -0.000001571 0.000000449 0.000000862 32 1 0.000000427 -0.000000647 -0.000001937 33 1 -0.000000044 0.000000115 0.000000524 34 1 -0.000000003 -0.000000281 -0.000000377 35 1 -0.000000745 0.000000628 0.000001448 36 1 0.000001887 0.000000287 0.000001716 37 1 0.000002612 -0.000000091 0.000000715 38 1 0.000003312 -0.000000557 -0.000000293 39 1 0.000001245 -0.000000813 -0.000001949 40 1 0.000000528 -0.000000351 -0.000000946 41 1 -0.000001812 -0.000000044 -0.000000980 42 1 -0.000003265 0.000000509 0.000000070 43 1 -0.000002300 0.000000766 0.000001297 44 1 0.000000215 0.000000295 0.000000983 45 1 0.000000759 -0.000000047 0.000000176 46 1 -0.000001458 0.000000280 0.000000250 47 1 -0.000001477 0.000000637 0.000001341 48 1 -0.000002003 0.000000586 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003312 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000459 RMS 0.000000061 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 104 DE= -6.96D-11 DEPred=-1.29D-11 R= 5.38D+00 Trust test= 5.38D+00 RLast= 7.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 ITU= 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 1 Eigenvalues --- 0.00170 0.00262 0.00318 0.00357 0.00568 Eigenvalues --- 0.00792 0.00841 0.00964 0.01257 0.01609 Eigenvalues --- 0.01698 0.01827 0.01932 0.01941 0.02045 Eigenvalues --- 0.02051 0.02111 0.02121 0.02128 0.02144 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02235 0.02244 0.02261 0.02289 0.02358 Eigenvalues --- 0.02444 0.02523 0.03626 0.04537 0.04599 Eigenvalues --- 0.04970 0.05105 0.05388 0.05493 0.05588 Eigenvalues --- 0.05621 0.05934 0.06496 0.07013 0.07248 Eigenvalues --- 0.08262 0.08368 0.08802 0.09485 0.12439 Eigenvalues --- 0.14591 0.15079 0.15637 0.15719 0.15928 Eigenvalues --- 0.15987 0.15996 0.16002 0.16011 0.16035 Eigenvalues --- 0.16057 0.16074 0.16130 0.16469 0.18132 Eigenvalues --- 0.18647 0.19397 0.20236 0.22035 0.22245 Eigenvalues --- 0.22866 0.22884 0.23533 0.23784 0.23844 Eigenvalues --- 0.24190 0.24543 0.24904 0.24971 0.25174 Eigenvalues --- 0.25259 0.25467 0.25795 0.26336 0.26905 Eigenvalues --- 0.29014 0.29734 0.29955 0.30897 0.32717 Eigenvalues --- 0.33528 0.33635 0.34450 0.34517 0.34541 Eigenvalues --- 0.34648 0.34851 0.35137 0.35274 0.35393 Eigenvalues --- 0.35428 0.35469 0.35492 0.35520 0.35612 Eigenvalues --- 0.35809 0.35957 0.36398 0.36887 0.37440 Eigenvalues --- 0.38933 0.41367 0.41572 0.41970 0.42327 Eigenvalues --- 0.43170 0.45093 0.45272 0.45930 0.45994 Eigenvalues --- 0.46383 0.46700 0.46916 0.47107 0.47681 Eigenvalues --- 0.48003 0.48712 0.49025 0.50747 0.51865 Eigenvalues --- 0.52212 0.53362 0.54443 0.55545 0.58466 Eigenvalues --- 0.62761 0.67260 1.23303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-4.45530872D-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= 1.70399215D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 -0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 -0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 -0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 -0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00001 0.00001 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00001 0.00001 -2.95884 D8 0.01022 -0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00001 -0.00001 3.04150 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01255 D11 -3.13623 -0.00000 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3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.373890D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890921 8.120056 6.735567 2 9 0 -1.792284 10.948067 2.995956 3 9 0 2.395542 9.331946 -0.055776 4 8 0 1.184365 8.321256 4.471357 5 7 0 1.088252 11.290222 4.951495 6 7 0 2.380359 11.058417 5.302324 7 7 0 2.202651 12.983979 4.100514 8 7 0 -0.465263 7.306574 6.529040 9 7 0 3.545360 3.962381 12.095251 10 6 0 2.996075 12.105592 4.768808 11 6 0 1.008401 12.429734 4.233442 12 6 0 0.044445 10.326071 5.219840 13 6 0 0.057027 9.133084 4.227820 14 6 0 -1.258192 8.307034 4.409634 15 6 0 -1.273048 7.083614 3.494302 16 6 0 -1.414258 7.885437 5.841030 17 6 0 -2.157940 7.390901 8.100526 18 6 0 -0.863406 7.021898 7.818245 19 6 0 2.793416 4.484319 11.367635 20 6 0 0.071501 6.373063 8.738634 21 6 0 -0.238774 6.213873 10.098967 22 6 0 0.646700 5.595322 10.963375 23 6 0 1.877527 5.119687 10.482012 24 6 0 2.200555 5.275772 9.125383 25 6 0 1.305182 5.895227 8.269613 26 6 0 0.174644 9.632800 2.797734 27 6 0 1.247088 9.243678 1.993663 28 6 0 1.349128 9.725639 0.697486 29 6 0 0.418746 10.595249 0.149054 30 6 0 -0.651654 10.995787 0.941802 31 6 0 -0.751196 10.512504 2.236062 32 1 0 4.063570 12.240975 4.877278 33 1 0 0.069776 12.810146 3.853179 34 1 0 1.018973 7.872684 5.320255 35 1 0 -2.098627 8.958664 4.150987 36 1 0 -2.715092 7.262440 9.017295 37 1 0 -1.179696 6.586972 10.490860 38 1 0 0.397452 5.479975 12.012704 39 1 0 3.150553 4.908531 8.751939 40 1 0 1.553061 6.010447 7.220099 41 1 0 1.996155 8.568486 2.387285 42 1 0 0.533571 10.950597 -0.868303 43 1 0 -1.405621 11.680477 0.570739 44 1 0 -0.909615 10.855324 5.177146 45 1 0 0.183265 9.948506 6.235617 46 1 0 -0.412617 6.443312 3.702539 47 1 0 -2.183878 6.499847 3.644637 48 1 0 -1.230615 7.386444 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815530 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666378 4.235254 4.794098 0.000000 5 N 5.391352 3.498384 5.533228 3.009074 0.000000 6 N 6.202785 4.768906 5.629402 3.100477 1.358807 7 N 7.519689 4.617845 5.536182 4.787005 2.198833 8 N 2.566754 5.244438 7.459633 2.825758 4.557576 9 N 9.350839 12.652566 13.334233 9.093836 10.524632 10 C 7.376270 5.235575 5.597353 4.206183 2.082784 11 C 6.327611 3.401551 5.469721 4.119121 1.349246 12 C 3.972442 2.950612 5.860723 2.424650 1.446074 13 C 4.000677 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042826 5.860042 2.443377 3.833904 15 C 3.767960 3.930896 5.578225 2.919806 5.039314 16 C 1.742348 4.197267 7.167934 2.969643 4.318146 17 C 1.712321 6.232477 9.540813 5.020700 5.971504 18 C 2.547344 6.287455 8.829341 4.133202 5.499620 19 C 8.184518 11.527952 12.415801 8.054178 9.507615 20 C 3.979976 7.575137 9.565448 4.821159 6.289249 21 C 4.688270 8.676332 10.944441 6.175466 7.350291 22 C 6.063284 9.903549 11.766159 7.061593 8.292741 23 C 6.765808 10.172441 11.360301 6.845326 8.323765 24 C 6.302722 9.256758 10.039136 5.653988 7.404875 25 C 4.991036 7.933281 9.072597 4.508543 6.337423 26 C 5.214653 2.374453 3.628418 2.353868 2.867126 27 C 6.393066 3.625923 2.350944 2.644573 3.600325 28 C 7.550783 4.079922 1.348103 4.030079 4.540106 29 C 7.775772 3.621877 2.354912 4.943634 4.898435 30 C 6.844841 2.350077 3.612331 4.793937 4.380821 31 C 5.527004 1.360522 4.067947 3.680286 3.370755 32 H 8.294585 6.285062 5.964880 4.880450 3.124413 33 H 6.250666 2.769375 5.725993 4.666325 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438074 35 H 2.830379 2.320703 6.167151 3.359607 4.029041 36 H 2.443912 7.119827 10.617064 6.082138 6.871621 37 H 4.402371 8.692985 11.469470 6.695591 7.612405 38 H 6.755117 10.770177 12.824907 8.097162 9.170433 39 H 7.132956 9.697369 9.884963 5.816870 7.708595 40 H 4.943096 7.308543 8.042418 3.609898 5.765296 41 H 6.556840 4.514992 2.590546 2.250218 3.848026 42 H 8.806699 4.510223 2.597531 5.987398 5.856028 43 H 7.272401 2.562736 4.511869 5.762570 5.055959 44 H 3.719669 2.354845 6.374027 3.362200 2.057067 45 H 3.611620 3.923942 6.697458 2.600530 2.065956 46 H 4.260601 4.763985 5.509527 2.582268 5.225422 47 H 3.560736 4.512293 6.533370 3.917404 5.946629 48 H 4.658814 3.647504 4.815332 3.288236 5.186482 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866078 6.726695 0.000000 9 N 9.892159 12.128805 7.632262 0.000000 10 C 1.326771 1.359301 6.173317 10.967697 0.000000 11 C 2.214789 1.323288 5.804156 11.829635 2.083874 12 C 2.449415 3.602114 3.330340 10.001211 3.475953 13 C 3.203020 4.410137 2.984047 10.039976 4.215030 14 C 4.648232 5.826389 2.474175 10.050813 5.714616 15 C 5.693451 6.874757 3.148311 10.340961 6.713422 16 C 4.975653 6.488956 1.307299 8.894012 6.197612 17 C 6.471226 8.142320 2.311242 7.761457 7.739026 18 C 5.757201 7.666071 1.378988 6.862262 7.073797 19 C 8.954182 11.198404 6.480441 1.169301 10.083124 20 C 6.252327 8.352136 2.458021 5.398700 7.561385 21 C 7.303235 9.368902 3.740277 4.834670 8.578298 22 C 8.055959 10.203534 4.881411 3.514238 9.288479 23 C 7.896234 10.132932 5.088922 2.592984 9.093664 24 C 6.934486 9.201400 4.239309 3.514771 8.139966 25 C 6.051392 8.272681 2.855866 4.836300 7.326895 26 C 3.629123 4.128008 4.443360 11.399965 4.237959 27 C 3.940155 4.397929 5.220552 11.628252 4.353268 28 C 4.903495 4.788098 6.568935 12.959461 4.995224 29 C 5.533412 4.949989 7.231949 14.017214 5.501444 30 C 5.311419 4.698662 6.697929 13.837744 5.402181 31 C 4.416630 4.278970 5.365576 12.592383 4.795286 32 H 2.100548 2.149055 6.898329 10.995580 1.081499 33 H 3.241508 2.154194 6.142947 12.581510 3.146108 34 H 3.464475 5.386484 1.996145 8.220320 4.704311 35 H 5.078963 5.891240 3.324518 10.951200 6.020037 36 H 7.360304 9.005273 3.354861 7.717348 8.609482 37 H 7.719373 9.653937 4.089531 5.638147 8.979650 38 H 8.948751 11.053125 5.843912 3.495601 10.155082 39 H 7.093246 9.367344 4.875040 3.496971 8.227205 40 H 5.462992 7.667068 2.496225 5.650747 6.726211 41 H 3.852897 4.740714 4.980475 10.856373 4.379795 42 H 6.441963 5.622243 8.306459 15.031959 6.258990 43 H 6.091675 5.213258 7.450950 14.727376 6.097494 44 H 3.298613 3.921289 3.823440 10.734041 4.121204 45 H 2.632520 4.225007 2.736145 9.026222 3.836202 46 H 5.626653 7.055377 2.955859 9.605115 6.694589 47 H 6.660386 7.841775 3.453148 10.520256 7.714924 48 H 5.889596 6.772057 4.155992 11.298817 6.748020 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394835 2.910392 2.514706 1.500332 2.483947 17 C 7.097175 4.665198 4.789481 3.907881 4.700506 18 C 6.752716 4.300402 4.265613 3.664159 4.343742 19 C 10.826477 8.915059 8.948508 8.913050 9.234817 20 C 7.606432 5.292344 5.288229 4.924284 5.460377 21 C 8.636942 6.387195 6.563509 6.147280 6.741496 22 C 9.598543 7.465312 7.630935 7.343945 7.854139 23 C 9.655920 7.626078 7.650914 7.540934 7.912725 24 C 8.748228 6.738516 6.592397 6.587091 6.858811 25 C 7.686257 5.524758 5.327072 5.223709 5.555459 26 C 3.252576 2.522731 1.519439 2.531579 3.013199 27 C 3.901864 3.609175 2.533759 3.604253 3.642647 28 C 4.464438 4.744934 3.805773 4.752956 4.655994 29 C 4.516111 5.091703 4.348000 5.118651 5.136578 30 C 3.955614 4.385736 3.843150 4.429801 4.712375 31 C 3.280470 3.093661 2.554041 3.137763 3.689550 32 H 3.127972 4.465151 5.112061 6.634435 7.549204 33 H 1.081818 2.835320 3.696120 4.727701 5.892804 34 H 4.684868 2.641760 1.925452 2.490657 3.034814 35 H 4.659265 2.757718 2.164063 1.094464 2.151424 36 H 7.965587 5.605491 5.841491 4.944115 5.710947 37 H 8.836341 6.577464 6.872979 6.320292 7.014784 38 H 10.449370 8.351782 8.606132 8.278895 8.827536 39 H 9.031840 7.174494 6.919856 7.059920 7.207079 40 H 7.100988 4.990147 4.576321 4.590879 4.797931 41 H 4.392401 3.862854 2.732500 3.840446 3.757395 42 H 5.333021 6.139607 5.431475 6.168910 6.103257 43 H 4.450200 5.054825 4.690714 5.112628 5.449399 44 H 2.654831 1.091862 2.191284 2.684095 4.146064 45 H 3.293334 1.092533 2.170737 2.847182 4.224128 46 H 6.175630 4.193677 2.780532 2.165280 1.092561 47 H 6.760244 4.699646 3.506522 2.169802 1.092244 48 H 5.800588 4.238800 2.808478 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485134 3.715272 1.403666 26 C 3.852212 6.211816 5.753250 10.334796 6.777228 27 C 4.871326 7.233310 6.581508 10.626099 7.424087 28 C 6.121984 8.517953 7.931628 11.975370 8.805235 29 C 6.565179 8.951708 8.557409 12.993810 9.577491 30 C 5.853057 8.155454 7.944942 12.765802 9.093026 31 C 4.509648 6.790823 6.584656 11.501692 7.752112 32 H 7.064426 8.521721 7.756490 10.193317 8.079546 33 H 5.514224 7.236774 7.077881 11.541432 8.081071 34 H 2.488369 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161308 6.329640 9.897612 6.990265 42 H 7.629180 10.017763 9.635473 14.022761 10.651787 43 H 6.494488 8.698514 8.632654 13.637799 9.852160 44 H 3.084742 4.701776 4.655395 9.624152 5.808395 45 H 2.638945 3.937064 3.487874 7.937747 4.365934 46 H 2.766976 4.825596 4.180552 8.536393 5.059799 47 H 2.708565 4.544183 4.408536 9.406408 5.572398 48 H 3.437493 5.731139 5.398192 10.209319 6.506414 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072668 9.121500 9.072823 7.945260 6.722278 27 C 8.779718 9.701892 9.458162 8.216740 7.113582 28 C 10.160796 11.087894 10.827324 9.568474 8.485935 29 C 10.891720 11.916408 11.784729 10.585187 9.424408 30 C 10.338802 11.457865 11.486553 10.383866 9.140116 31 C 8.975861 10.114286 10.197468 9.143246 7.870939 32 H 9.061024 9.637441 9.322261 8.368469 7.706176 33 H 9.089329 10.146005 10.312737 9.439447 8.297423 34 H 5.212453 6.096701 5.912684 4.755953 3.562438 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367146 9.176603 8.799596 7.502380 6.498118 42 H 11.971386 12.987701 12.831032 11.612762 10.471564 43 H 11.046829 12.216711 12.331114 11.278595 10.004511 44 H 6.798339 7.973091 8.295016 7.509536 6.250699 45 H 5.389905 6.443344 6.649803 5.852747 4.671713 46 H 6.402902 7.386541 7.277225 6.131807 4.910132 47 H 6.747117 7.899004 8.071528 7.124619 5.824905 48 H 7.806617 8.904869 8.910318 7.801064 6.525425 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123555 5.023107 5.582631 6.192678 6.266722 33 H 3.349700 4.190890 4.594488 4.329906 3.505492 34 H 3.189673 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067243 36 H 7.256178 8.303950 9.581464 9.978690 9.132866 37 H 8.384241 9.227661 10.590390 11.205992 10.530954 38 H 10.109959 10.736318 12.122933 12.919469 12.413286 39 H 8.162555 8.251726 9.556353 10.668232 10.607059 40 H 5.880373 6.153295 7.509243 8.503339 8.314529 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886483 4.169333 5.142515 5.207101 4.245517 45 H 3.452359 4.429749 5.663903 6.125356 5.460619 46 H 3.366954 3.676537 4.786205 5.527839 5.329525 47 H 4.011890 4.693170 5.619036 5.980391 5.465025 48 H 2.673080 3.129210 3.896203 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757222 0.000000 33 H 2.927153 4.162106 0.000000 34 H 4.428814 5.343011 5.237540 0.000000 35 H 2.810147 7.019525 4.429964 3.502281 0.000000 36 H 7.772060 9.374209 8.074690 5.289966 5.190198 37 H 9.150689 9.537918 9.184111 5.763883 6.831058 38 H 11.055699 10.491227 10.973451 7.134438 8.951999 39 H 9.438475 8.343340 9.794109 5.010618 8.070083 40 H 7.100616 7.114137 7.731248 2.713408 5.607697 41 H 3.368978 4.895042 4.883796 3.168807 4.475503 42 H 3.388161 6.865688 5.095627 6.928739 6.007457 43 H 2.136758 6.983730 3.771917 6.552546 4.550462 44 H 2.965232 5.171316 2.556056 3.554726 2.462534 45 H 4.145812 4.707150 3.725302 2.417712 3.245382 46 H 4.338607 7.418164 6.386859 2.590282 3.061165 47 H 4.487547 8.573830 6.703903 3.866605 2.511859 48 H 3.169497 7.583620 5.752459 3.683028 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926385 10.234424 7.432141 5.485981 42 H 11.039989 12.288494 13.995234 11.657797 9.532402 43 H 9.621750 11.153638 13.138336 11.556385 9.225890 44 H 5.560153 6.821095 8.793615 8.039183 5.806140 45 H 4.832510 5.591482 7.306735 6.366948 4.284140 46 H 5.849701 6.833034 8.404944 6.367745 4.052714 47 H 5.452448 6.920025 8.816346 7.554666 5.195013 48 H 6.739088 8.085733 9.890800 8.069283 5.696022 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632111 6.216053 4.705942 0.000000 45 H 4.472212 7.182798 6.133118 1.771177 0.000000 46 H 3.471086 6.488720 6.182405 4.678389 4.365541 47 H 4.830412 6.896400 6.073999 4.789835 4.920345 48 H 3.436945 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8172243172 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000006 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2384. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3431 3356. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 595. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 910 682. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.44D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000814 0.000000525 0.000001960 2 9 -0.000001040 0.000000723 0.000001467 3 9 -0.000003041 0.000000050 -0.000001202 4 8 -0.000000651 -0.000000059 -0.000000622 5 7 0.000000595 -0.000000211 -0.000000155 6 7 0.000000294 -0.000000350 -0.000000939 7 7 0.000000207 -0.000000183 -0.000000574 8 7 0.000000383 0.000000100 0.000000314 9 7 0.000002989 -0.000001164 -0.000002367 10 6 0.000000127 -0.000000468 -0.000001393 11 6 -0.000000082 -0.000000126 -0.000000397 12 6 0.000000182 -0.000000012 0.000000257 13 6 -0.000000520 0.000000266 0.000000350 14 6 -0.000000745 0.000000192 0.000000898 15 6 -0.000001480 0.000000601 0.000000871 16 6 0.000000145 0.000000212 0.000000994 17 6 0.000001299 0.000000154 0.000001445 18 6 0.000001036 0.000000155 0.000000620 19 6 0.000002764 -0.000000912 -0.000001727 20 6 0.000001522 -0.000000206 -0.000000022 21 6 0.000002279 -0.000000261 0.000000196 22 6 0.000002712 -0.000000538 -0.000000421 23 6 0.000002294 -0.000000738 -0.000001189 24 6 0.000001588 -0.000000688 -0.000001388 25 6 0.000001184 -0.000000422 -0.000000822 26 6 -0.000001434 0.000000252 0.000000400 27 6 -0.000001826 0.000000132 -0.000000513 28 6 -0.000002723 0.000000272 -0.000000469 29 6 -0.000002691 0.000000425 0.000000091 30 6 -0.000002201 0.000000581 0.000000810 31 6 -0.000001460 0.000000469 0.000000682 32 1 0.000000312 -0.000000701 -0.000001864 33 1 -0.000000200 0.000000288 0.000000581 34 1 -0.000000394 0.000000031 -0.000000533 35 1 -0.000000619 0.000000532 0.000001518 36 1 0.000001837 0.000000290 0.000001683 37 1 0.000002612 -0.000000155 0.000000751 38 1 0.000003277 -0.000000555 -0.000000293 39 1 0.000001265 -0.000000820 -0.000001997 40 1 0.000000590 -0.000000406 -0.000000921 41 1 -0.000001808 -0.000000097 -0.000000997 42 1 -0.000003313 0.000000468 0.000000098 43 1 -0.000002277 0.000000718 0.000001295 44 1 0.000000378 0.000000234 0.000000908 45 1 0.000000716 -0.000000012 0.000000234 46 1 -0.000001425 0.000000289 0.000000286 47 1 -0.000001448 0.000000627 0.000001301 48 1 -0.000002023 0.000000502 0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000421 RMS 0.000000062 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 105 DE= 1.82D-11 DEPred=-8.37D-12 R=-2.17D+00 Trust test=-2.17D+00 RLast= 6.14D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 ITU= 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 0 Eigenvalues --- 0.00173 0.00229 0.00302 0.00357 0.00566 Eigenvalues --- 0.00789 0.00840 0.00962 0.01249 0.01605 Eigenvalues --- 0.01698 0.01826 0.01933 0.02004 0.02045 Eigenvalues --- 0.02070 0.02111 0.02122 0.02128 0.02149 Eigenvalues --- 0.02174 0.02187 0.02208 0.02217 0.02228 Eigenvalues --- 0.02237 0.02244 0.02261 0.02289 0.02379 Eigenvalues --- 0.02446 0.02529 0.03633 0.04548 0.04609 Eigenvalues --- 0.04964 0.05110 0.05392 0.05539 0.05593 Eigenvalues --- 0.05628 0.05939 0.06474 0.06999 0.07236 Eigenvalues --- 0.08312 0.08357 0.08911 0.09485 0.12415 Eigenvalues --- 0.14578 0.15276 0.15632 0.15688 0.15927 Eigenvalues --- 0.15986 0.15996 0.16002 0.16011 0.16037 Eigenvalues --- 0.16061 0.16071 0.16135 0.16460 0.18353 Eigenvalues --- 0.18372 0.19353 0.20204 0.22036 0.22271 Eigenvalues --- 0.22872 0.22911 0.23596 0.23783 0.23837 Eigenvalues --- 0.24203 0.24548 0.24890 0.24972 0.25177 Eigenvalues --- 0.25243 0.25456 0.25798 0.26344 0.26905 Eigenvalues --- 0.29076 0.29730 0.29940 0.30899 0.32679 Eigenvalues --- 0.33533 0.33610 0.34451 0.34517 0.34543 Eigenvalues --- 0.34649 0.34848 0.35164 0.35278 0.35393 Eigenvalues --- 0.35430 0.35470 0.35494 0.35520 0.35632 Eigenvalues --- 0.35799 0.35957 0.36412 0.36887 0.37445 Eigenvalues --- 0.38954 0.41328 0.41567 0.41978 0.42324 Eigenvalues --- 0.43211 0.45129 0.45349 0.45939 0.46082 Eigenvalues --- 0.46392 0.46701 0.46916 0.47110 0.47682 Eigenvalues --- 0.48003 0.48703 0.49147 0.50751 0.51875 Eigenvalues --- 0.52200 0.53353 0.54432 0.55514 0.58472 Eigenvalues --- 0.62739 0.67299 1.23269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-4.67264302D-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= 1.72673313D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11499 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.491835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890931 8.120036 6.735565 2 9 0 -1.792290 10.948075 2.995951 3 9 0 2.395534 9.331944 -0.055779 4 8 0 1.184356 8.321257 4.471352 5 7 0 1.088263 11.290213 4.951494 6 7 0 2.380361 11.058402 5.302349 7 7 0 2.202688 12.983957 4.100521 8 7 0 -0.465263 7.306581 6.529042 9 7 0 3.545373 3.962403 12.095254 10 6 0 2.996093 12.105569 4.768835 11 6 0 1.008432 12.429720 4.233430 12 6 0 0.044442 10.326074 5.219835 13 6 0 0.057019 9.133086 4.227817 14 6 0 -1.258199 8.307037 4.409635 15 6 0 -1.273060 7.083620 3.494301 16 6 0 -1.414262 7.885437 5.841032 17 6 0 -2.157948 7.390881 8.100522 18 6 0 -0.863408 7.021894 7.818245 19 6 0 2.793427 4.484338 11.367638 20 6 0 0.071502 6.373065 8.738635 21 6 0 -0.238781 6.213855 10.098963 22 6 0 0.646696 5.595309 10.963372 23 6 0 1.877535 5.119700 10.482014 24 6 0 2.200571 5.275804 9.125389 25 6 0 1.305195 5.895253 8.269618 26 6 0 0.174635 9.632802 2.797731 27 6 0 1.247079 9.243678 1.993659 28 6 0 1.349120 9.725639 0.697483 29 6 0 0.418740 10.595250 0.149049 30 6 0 -0.651660 10.995790 0.941798 31 6 0 -0.751203 10.512507 2.236058 32 1 0 4.063587 12.240945 4.877326 33 1 0 0.069816 12.810138 3.853151 34 1 0 1.018964 7.872690 5.320253 35 1 0 -2.098636 8.958668 4.150993 36 1 0 -2.715102 7.262410 9.017288 37 1 0 -1.179713 6.586933 10.490853 38 1 0 0.397441 5.479947 12.012697 39 1 0 3.150578 4.908581 8.751949 40 1 0 1.553081 6.010487 7.220108 41 1 0 1.996144 8.568484 2.387282 42 1 0 0.533564 10.950596 -0.868308 43 1 0 -1.405626 11.680481 0.570734 44 1 0 -0.909611 10.855338 5.177132 45 1 0 0.183251 9.948512 6.235614 46 1 0 -0.412628 6.443317 3.702532 47 1 0 -2.183889 6.499851 3.644639 48 1 0 -1.230634 7.386450 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815550 0.000000 3 F 8.691247 5.427965 0.000000 4 O 4.666381 4.235257 4.794096 0.000000 5 N 5.391374 3.498398 5.533223 3.009064 0.000000 6 N 6.202792 4.768927 5.629425 3.100476 1.358807 7 N 7.519716 4.617872 5.536173 4.786991 2.198833 8 N 2.566753 5.244445 7.459633 2.825756 4.557568 9 N 9.350839 12.652571 13.334230 9.093838 10.524614 10 C 7.376283 5.235602 5.597372 4.206175 2.082784 11 C 6.327644 3.401569 5.469697 4.119105 1.349246 12 C 3.972462 2.950615 5.860719 2.424649 1.446074 13 C 4.000684 2.869080 4.884403 1.410413 2.498072 14 C 2.847934 3.042833 5.860044 2.443376 3.833906 15 C 3.767950 3.930898 5.578226 2.919807 5.039314 16 C 1.742348 4.197277 7.167935 2.969642 4.318148 17 C 1.712320 6.232494 9.540816 5.020704 5.971521 18 C 2.547344 6.287466 8.829342 4.133204 5.499621 19 C 8.184517 11.527958 12.415798 8.054180 9.507598 20 C 3.979975 7.575146 9.565448 4.821161 6.289243 21 C 4.688269 8.676347 10.944445 6.175473 7.350299 22 C 6.063283 9.903562 11.766161 7.061599 8.292743 23 C 6.765808 10.172448 11.360299 6.845328 8.323751 24 C 6.302722 9.256760 10.039130 5.653985 7.404847 25 C 4.991036 7.933283 9.072592 4.508539 6.337397 26 C 5.214661 2.374453 3.628419 2.353868 2.867128 27 C 6.393071 3.625923 2.350944 2.644571 3.600321 28 C 7.550789 4.079922 1.348103 4.030078 4.540104 29 C 7.775782 3.621876 2.354912 4.943634 4.898439 30 C 6.844854 2.350077 3.612330 4.793937 4.380831 31 C 5.527017 1.360522 4.067947 3.680286 3.370764 32 H 8.294592 6.285092 5.964915 4.880445 3.124412 33 H 6.250711 2.769388 5.725953 4.666308 2.133955 34 H 4.165520 4.771113 5.738126 0.974269 3.438059 35 H 2.830379 2.320712 6.167157 3.359607 4.029047 36 H 2.443911 7.119846 10.617067 6.082143 6.871642 37 H 4.402370 8.693006 11.469477 6.695602 7.612427 38 H 6.755116 10.770193 12.824912 8.097170 9.170443 39 H 7.132956 9.697367 9.884953 5.816863 7.708555 40 H 4.943098 7.308541 8.042408 3.609886 5.765256 41 H 6.556842 4.514993 2.590545 2.250216 3.848018 42 H 8.806708 4.510222 2.597532 5.987397 5.856033 43 H 7.272416 2.562735 4.511868 5.762570 5.055972 44 H 3.719707 2.354840 6.374015 3.362200 2.057068 45 H 3.611630 3.923940 6.697460 2.600536 2.065955 46 H 4.260593 4.763986 5.509522 2.582267 5.225416 47 H 3.560719 4.512298 6.533373 3.917404 5.946630 48 H 4.658805 3.647502 4.815337 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866057 6.726683 0.000000 9 N 9.892118 12.128767 7.632263 0.000000 10 C 1.326771 1.359301 6.173297 10.967646 0.000000 11 C 2.214789 1.323288 5.804151 11.829615 2.083874 12 C 2.449414 3.602114 3.330340 10.001210 3.475952 13 C 3.203027 4.410136 2.984047 10.039977 4.215034 14 C 4.648233 5.826394 2.474176 10.050815 5.714619 15 C 5.693455 6.874759 3.148317 10.340971 6.713426 16 C 4.975646 6.488960 1.307299 8.894013 6.197609 17 C 6.471224 8.142337 2.311242 7.761457 7.739029 18 C 5.757184 7.666069 1.378989 6.862262 7.073783 19 C 8.954142 11.198369 6.480441 1.169301 10.083076 20 C 6.252301 8.352122 2.458021 5.398700 7.561358 21 C 7.303222 9.368904 3.740278 4.834670 8.578285 22 C 8.055939 10.203526 4.881412 3.514238 9.288457 23 C 7.896198 10.132902 5.088923 2.592984 9.093621 24 C 6.934436 9.201355 4.239310 3.514770 8.139909 25 C 6.051345 8.272641 2.855866 4.836300 7.326844 26 C 3.629143 4.128014 4.443361 11.399966 4.237978 27 C 3.940176 4.397924 5.220551 11.628251 4.353283 28 C 4.903520 4.788098 6.568935 12.959460 4.995247 29 C 5.533441 4.950002 7.231951 14.017214 5.501476 30 C 5.311448 4.698685 6.697933 13.837745 5.402215 31 C 4.416655 4.278990 5.365579 12.592386 4.795314 32 H 2.100548 2.149055 6.898304 10.995512 1.081499 33 H 3.241509 2.154194 6.142951 12.581501 3.146108 34 H 3.464460 5.386464 1.996141 8.220323 4.704292 35 H 5.078968 5.891254 3.324517 10.951200 6.020048 36 H 7.360304 9.005296 3.354861 7.717349 8.609489 37 H 7.719374 9.653957 4.089532 5.638147 8.979654 38 H 8.948738 11.053127 5.843913 3.495602 10.155068 39 H 7.093184 9.367281 4.875040 3.496971 8.227131 40 H 5.462933 7.667013 2.496226 5.650745 6.726147 41 H 3.852912 4.740701 4.980473 10.856372 4.379802 42 H 6.441995 5.622258 8.306461 15.031958 6.259025 43 H 6.091705 5.213289 7.450954 14.727378 6.097531 44 H 3.298611 3.921290 3.823452 10.734051 4.121202 45 H 2.632514 4.225005 2.736141 9.026225 3.836198 46 H 5.626652 7.055369 2.955868 9.605128 6.694586 47 H 6.660389 7.841780 3.453154 10.520265 7.714928 48 H 5.889609 6.772063 4.155999 11.298828 6.748033 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431182 1.551604 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550975 1.528008 0.000000 16 C 5.394844 2.910398 2.514708 1.500333 2.483947 17 C 7.097202 4.665217 4.789489 3.907882 4.700501 18 C 6.752723 4.300411 4.265617 3.664161 4.343744 19 C 10.826459 8.915059 8.948509 8.913052 9.234826 20 C 7.606430 5.292350 5.288232 4.924286 5.460382 21 C 8.636955 6.387210 6.563517 6.147282 6.741497 22 C 9.598549 7.465324 7.630942 7.343947 7.854142 23 C 9.655907 7.626079 7.650916 7.540937 7.912734 24 C 8.748199 6.738507 6.592394 6.587094 6.858824 25 C 7.686231 5.524749 5.327069 5.223711 5.555472 26 C 3.252568 2.522729 1.519439 2.531581 3.013198 27 C 3.901844 3.609172 2.533759 3.604255 3.642647 28 C 4.464420 4.744931 3.805772 4.752959 4.655995 29 C 4.516102 5.091701 4.348001 5.118656 5.136579 30 C 3.955616 4.385735 3.843151 4.429805 4.712376 31 C 3.280475 3.093660 2.554042 3.137767 3.689550 32 H 3.127972 4.465150 5.112068 6.634439 7.549210 33 H 1.081818 2.835321 3.696113 4.727708 5.892801 34 H 4.684850 2.641755 1.925449 2.490654 3.034816 35 H 4.659277 2.757717 2.164063 1.094464 2.151424 36 H 7.965620 5.605513 5.841500 4.944116 5.710940 37 H 8.836372 6.577489 6.872992 6.320295 7.014781 38 H 10.449385 8.351799 8.606141 8.278897 8.827537 39 H 9.031795 7.174478 6.919849 7.059922 7.207095 40 H 7.100947 4.990128 4.576312 4.590882 4.797950 41 H 4.392378 3.862851 2.732500 3.840446 3.757395 42 H 5.333014 6.139605 5.431476 6.168914 6.103258 43 H 4.450211 5.054825 4.690715 5.112633 5.449399 44 H 2.654833 1.091861 2.191283 2.684102 4.146067 45 H 3.293335 1.092533 2.170737 2.847177 4.224127 46 H 6.175620 4.193677 2.780531 2.165280 1.092562 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753254 10.334798 6.777230 27 C 4.871327 7.233315 6.581510 10.626099 7.424088 28 C 6.121986 8.517958 7.931631 11.975369 8.805236 29 C 6.565184 8.951716 8.557414 12.993810 9.577494 30 C 5.853063 8.155465 7.944948 12.765804 9.093031 31 C 4.509654 6.790835 6.584663 11.501695 7.752118 32 H 7.064419 8.521715 7.756467 10.193253 8.079509 33 H 5.514240 7.236812 7.077899 11.541426 8.081081 34 H 2.488365 4.249095 3.241472 7.155453 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048444 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771261 4.056150 2.687030 4.590163 2.152315 41 H 4.901613 7.161310 6.329640 9.897611 6.990265 42 H 7.629185 10.017771 9.635478 14.022761 10.651790 43 H 6.494496 8.698527 8.632662 13.637802 9.852166 44 H 3.084761 4.701811 4.655417 9.624162 5.808412 45 H 2.638944 3.937077 3.487880 7.937750 4.365939 46 H 2.766977 4.825592 4.180556 8.536407 5.059807 47 H 2.708563 4.544172 4.408535 9.406417 5.572401 48 H 3.437494 5.731135 5.398195 10.209331 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072676 9.121506 9.072825 7.945257 6.722275 27 C 8.779724 9.701896 9.458162 8.216736 7.113578 28 C 10.160801 11.087899 10.827324 9.568470 8.485931 29 C 10.891728 11.916415 11.784731 10.585183 9.424405 30 C 10.338812 11.457873 11.486556 10.383864 9.140115 31 C 8.975871 10.114295 10.197471 9.143245 7.870938 32 H 9.060998 9.637405 9.322204 8.368397 7.706114 33 H 9.089354 10.146023 10.312735 9.439429 8.297408 34 H 5.212458 6.096707 5.912687 4.755952 3.562434 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367150 9.176606 8.799595 7.502375 6.498112 42 H 11.971393 12.987707 12.831033 11.612759 10.471562 43 H 11.046840 12.216721 12.331117 11.278594 10.004510 44 H 6.798367 7.973115 8.295029 7.509539 6.250702 45 H 5.389920 6.443357 6.649807 5.852742 4.671706 46 H 6.402906 7.386547 7.277237 6.131825 4.910150 47 H 6.747113 7.899004 8.071535 7.124634 5.824919 48 H 7.806619 8.904874 8.910328 7.801079 6.525439 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393996 1.385128 32 H 5.123580 5.023132 5.582668 6.192723 6.266765 33 H 3.349681 4.190858 4.594452 4.329878 3.505476 34 H 3.189671 3.605256 4.991235 5.874857 5.631661 35 H 2.730116 3.991130 4.939837 5.003112 4.067252 36 H 7.256186 8.303955 9.581469 9.978700 9.132878 37 H 8.384253 9.227671 10.590399 11.206005 10.530969 38 H 10.109968 10.736325 12.122940 12.919478 12.413297 39 H 8.162549 8.251718 9.556344 10.668224 10.607053 40 H 5.880365 6.153286 7.509234 8.503332 8.314523 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886474 4.169323 5.142503 5.207089 4.245506 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366950 3.676533 4.786200 5.527835 5.329521 47 H 4.011891 4.693172 5.619038 5.980394 5.465029 48 H 2.673081 3.129214 3.896207 4.276423 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757256 0.000000 33 H 2.927144 4.162106 0.000000 34 H 4.428813 5.342992 5.237525 0.000000 35 H 2.810154 7.019536 4.429979 3.502277 0.000000 36 H 7.772073 9.374206 8.074737 5.289968 5.190198 37 H 9.150705 9.537910 9.184154 5.763892 6.831059 38 H 11.055710 10.491199 10.973479 7.134446 8.951999 39 H 9.438470 8.343252 9.794076 5.010614 8.070083 40 H 7.100610 7.114062 7.731218 2.713398 5.607697 41 H 3.368978 4.895059 4.883763 3.168806 4.475505 42 H 3.388161 6.865739 5.095599 6.928738 6.007465 43 H 2.136758 6.983777 3.771912 6.552544 4.550471 44 H 2.965222 5.171314 2.556061 3.554726 2.462539 45 H 4.145811 4.707144 3.725306 2.417713 3.245373 46 H 4.338604 7.418162 6.386850 2.590287 3.061165 47 H 4.487550 8.573834 6.703908 3.866605 2.511860 48 H 3.169496 7.583637 5.752452 3.683033 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797349 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926392 10.234429 7.432133 5.485970 42 H 11.039998 12.288507 13.995243 11.657789 9.532395 43 H 9.621765 11.153655 13.138348 11.556379 9.225885 44 H 5.560192 6.821134 8.793644 8.039177 5.806133 45 H 4.832526 5.591506 7.306753 6.366935 4.284122 46 H 5.849695 6.833033 8.404948 6.367767 4.052739 47 H 5.452434 6.920014 8.816341 7.554687 5.195036 48 H 6.739081 8.085731 9.890803 8.069301 5.696040 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632103 6.216041 4.705932 0.000000 45 H 4.472217 7.182799 6.133116 1.771176 0.000000 46 H 3.471081 6.488715 6.182401 4.678393 4.365543 47 H 4.830411 6.896403 6.074003 4.789842 4.920342 48 H 3.436950 5.176189 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8164846183 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000001 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1126. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2417 620. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3339. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 2778 2663. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000557 0.000000513 0.000001800 2 9 -0.000001006 0.000000505 0.000001501 3 9 -0.000003232 0.000000096 -0.000001075 4 8 -0.000000643 -0.000000142 -0.000000379 5 7 -0.000000135 -0.000000087 -0.000000219 6 7 0.000000446 -0.000000388 -0.000001111 7 7 -0.000000103 -0.000000382 -0.000000878 8 7 0.000000462 0.000000035 0.000000426 9 7 0.000003138 -0.000001171 -0.000002198 10 6 0.000000526 -0.000000370 -0.000001154 11 6 0.000000115 0.000000132 0.000000211 12 6 0.000000189 0.000000212 0.000000389 13 6 -0.000000637 0.000000071 0.000000111 14 6 -0.000000604 0.000000571 0.000000907 15 6 -0.000001424 0.000000355 0.000000803 16 6 0.000000034 0.000000403 0.000000989 17 6 0.000001397 0.000000352 0.000001346 18 6 0.000001162 -0.000000062 0.000000517 19 6 0.000002648 -0.000001037 -0.000001871 20 6 0.000001530 -0.000000244 -0.000000022 21 6 0.000002335 -0.000000293 0.000000128 22 6 0.000002657 -0.000000486 -0.000000442 23 6 0.000002376 -0.000000690 -0.000001204 24 6 0.000001491 -0.000000624 -0.000001388 25 6 0.000001160 -0.000000446 -0.000000777 26 6 -0.000001334 0.000000277 -0.000000022 27 6 -0.000002028 0.000000073 -0.000000466 28 6 -0.000002389 0.000000099 -0.000000578 29 6 -0.000002835 0.000000450 0.000000165 30 6 -0.000002211 0.000000555 0.000000766 31 6 -0.000001498 0.000000438 0.000000869 32 1 0.000000432 -0.000000646 -0.000001936 33 1 -0.000000076 0.000000062 0.000000479 34 1 -0.000000004 -0.000000246 -0.000000398 35 1 -0.000000764 0.000000659 0.000001426 36 1 0.000001887 0.000000289 0.000001723 37 1 0.000002610 -0.000000097 0.000000722 38 1 0.000003319 -0.000000562 -0.000000283 39 1 0.000001255 -0.000000816 -0.000001948 40 1 0.000000530 -0.000000354 -0.000000946 41 1 -0.000001816 -0.000000021 -0.000000968 42 1 -0.000003255 0.000000504 0.000000068 43 1 -0.000002306 0.000000766 0.000001298 44 1 0.000000208 0.000000282 0.000000977 45 1 0.000000758 -0.000000075 0.000000185 46 1 -0.000001455 0.000000303 0.000000257 47 1 -0.000001474 0.000000642 0.000001346 48 1 -0.000001991 0.000000596 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000432 RMS 0.000000071 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 106 DE= 2.36D-11 DEPred=-8.49D-12 R=-2.78D+00 Trust test=-2.78D+00 RLast= 6.74D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 ITU= 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 1 Eigenvalues --- 0.00163 0.00245 0.00322 0.00357 0.00570 Eigenvalues --- 0.00790 0.00840 0.00961 0.01251 0.01608 Eigenvalues --- 0.01699 0.01826 0.01931 0.01960 0.02045 Eigenvalues --- 0.02051 0.02111 0.02121 0.02128 0.02146 Eigenvalues --- 0.02174 0.02187 0.02208 0.02217 0.02227 Eigenvalues --- 0.02236 0.02244 0.02261 0.02288 0.02363 Eigenvalues --- 0.02444 0.02527 0.03617 0.04539 0.04602 Eigenvalues --- 0.04963 0.05114 0.05389 0.05528 0.05584 Eigenvalues --- 0.05623 0.05946 0.06439 0.06994 0.07241 Eigenvalues --- 0.08302 0.08360 0.08898 0.09474 0.12465 Eigenvalues --- 0.14575 0.15173 0.15620 0.15695 0.15928 Eigenvalues --- 0.15987 0.15996 0.16002 0.16011 0.16036 Eigenvalues --- 0.16057 0.16070 0.16132 0.16452 0.18188 Eigenvalues --- 0.18654 0.19382 0.20233 0.22034 0.22244 Eigenvalues --- 0.22871 0.22884 0.23558 0.23787 0.23847 Eigenvalues --- 0.24149 0.24552 0.24879 0.24972 0.25161 Eigenvalues --- 0.25239 0.25465 0.25801 0.26350 0.26902 Eigenvalues --- 0.29055 0.29728 0.29943 0.30889 0.32688 Eigenvalues --- 0.33533 0.33614 0.34450 0.34517 0.34543 Eigenvalues --- 0.34649 0.34850 0.35152 0.35278 0.35393 Eigenvalues --- 0.35427 0.35471 0.35493 0.35520 0.35630 Eigenvalues --- 0.35805 0.35957 0.36414 0.36896 0.37473 Eigenvalues --- 0.38955 0.41397 0.41597 0.41978 0.42326 Eigenvalues --- 0.43183 0.45118 0.45318 0.45940 0.46033 Eigenvalues --- 0.46397 0.46700 0.46917 0.47112 0.47683 Eigenvalues --- 0.48002 0.48710 0.49102 0.50737 0.51868 Eigenvalues --- 0.52215 0.53360 0.54429 0.55506 0.58472 Eigenvalues --- 0.62745 0.67278 1.23320 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-6.32974486D-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= 1.62520505D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55992 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 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-0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11499 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000110 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.252851D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890919 8.120063 6.735567 2 9 0 -1.792281 10.948067 2.995959 3 9 0 2.395540 9.331943 -0.055778 4 8 0 1.184366 8.321253 4.471357 5 7 0 1.088251 11.290222 4.951495 6 7 0 2.380361 11.058418 5.302316 7 7 0 2.202643 12.983986 4.100517 8 7 0 -0.465263 7.306573 6.529039 9 7 0 3.545357 3.962379 12.095252 10 6 0 2.996072 12.105597 4.768802 11 6 0 1.008394 12.429738 4.233449 12 6 0 0.044447 10.326068 5.219842 13 6 0 0.057029 9.133082 4.227820 14 6 0 -1.258190 8.307033 4.409633 15 6 0 -1.273046 7.083613 3.494302 16 6 0 -1.414257 7.885438 5.841030 17 6 0 -2.157939 7.390907 8.100527 18 6 0 -0.863406 7.021899 7.818245 19 6 0 2.793414 4.484317 11.367635 20 6 0 0.071500 6.373063 8.738634 21 6 0 -0.238775 6.213873 10.098966 22 6 0 0.646699 5.595321 10.963375 23 6 0 1.877525 5.119686 10.482012 24 6 0 2.200553 5.275771 9.125383 25 6 0 1.305181 5.895226 8.269613 26 6 0 0.174647 9.632799 2.797734 27 6 0 1.247089 9.243676 1.993662 28 6 0 1.349128 9.725637 0.697485 29 6 0 0.418747 10.595248 0.149054 30 6 0 -0.651653 10.995787 0.941804 31 6 0 -0.751193 10.512504 2.236063 32 1 0 4.063567 12.240981 4.877267 33 1 0 0.069767 12.810149 3.853191 34 1 0 1.018975 7.872681 5.320255 35 1 0 -2.098625 8.958664 4.150985 36 1 0 -2.715090 7.262450 9.017296 37 1 0 -1.179697 6.586972 10.490860 38 1 0 0.397450 5.479974 12.012703 39 1 0 3.150551 4.908529 8.751939 40 1 0 1.553060 6.010446 7.220099 41 1 0 1.996156 8.568483 2.387284 42 1 0 0.533570 10.950596 -0.868303 43 1 0 -1.405619 11.680478 0.570741 44 1 0 -0.909614 10.855320 5.177151 45 1 0 0.183271 9.948502 6.235617 46 1 0 -0.412616 6.443310 3.702540 47 1 0 -2.183877 6.499847 3.644636 48 1 0 -1.230612 7.386442 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815525 0.000000 3 F 8.691241 5.427965 0.000000 4 O 4.666377 4.235254 4.794099 0.000000 5 N 5.391347 3.498379 5.533231 3.009077 0.000000 6 N 6.202784 4.768900 5.629398 3.100478 1.358807 7 N 7.519681 4.617838 5.536192 4.787012 2.198833 8 N 2.566754 5.244436 7.459634 2.825758 4.557578 9 N 9.350839 12.652563 13.334235 9.093835 10.524634 10 C 7.376266 5.235568 5.597354 4.206187 2.082785 11 C 6.327602 3.401546 5.469733 4.119128 1.349246 12 C 3.972437 2.950611 5.860725 2.424650 1.446074 13 C 4.000675 2.869076 4.884403 1.410413 2.498074 14 C 2.847935 3.042825 5.860041 2.443377 3.833903 15 C 3.767962 3.930897 5.578224 2.919805 5.039315 16 C 1.742348 4.197264 7.167934 2.969643 4.318145 17 C 1.712321 6.232472 9.540813 5.020700 5.971500 18 C 2.547344 6.287451 8.829342 4.133201 5.499618 19 C 8.184518 11.527949 12.415802 8.054177 9.507617 20 C 3.979976 7.575134 9.565449 4.821159 6.289249 21 C 4.688270 8.676329 10.944443 6.175466 7.350291 22 C 6.063284 9.903546 11.766160 7.061593 8.292742 23 C 6.765809 10.172438 11.360302 6.845325 8.323766 24 C 6.302722 9.256755 10.039137 5.653987 7.404876 25 C 4.991036 7.933277 9.072599 4.508542 6.337424 26 C 5.214651 2.374453 3.628418 2.353869 2.867125 27 C 6.393065 3.625923 2.350944 2.644574 3.600328 28 C 7.550781 4.079922 1.348103 4.030080 4.540108 29 C 7.775769 3.621877 2.354912 4.943635 4.898435 30 C 6.844837 2.350077 3.612330 4.793938 4.380820 31 C 5.527001 1.360522 4.067947 3.680286 3.370753 32 H 8.294584 6.285054 5.964877 4.880453 3.124413 33 H 6.250653 2.769372 5.726010 4.666331 2.133954 34 H 4.165522 4.771112 5.738128 0.974269 3.438076 35 H 2.830380 2.320701 6.167148 3.359607 4.029040 36 H 2.443912 7.119821 10.617063 6.082137 6.871615 37 H 4.402371 8.692983 11.469471 6.695591 7.612405 38 H 6.755117 10.770174 12.824909 8.097161 9.170434 39 H 7.132956 9.697366 9.884964 5.816868 7.708597 40 H 4.943096 7.308540 8.042419 3.609896 5.765296 41 H 6.556840 4.514992 2.590546 2.250219 3.848030 42 H 8.806696 4.510223 2.597531 5.987399 5.856028 43 H 7.272397 2.562736 4.511869 5.762570 5.055957 44 H 3.719659 2.354846 6.374031 3.362200 2.057067 45 H 3.611617 3.923942 6.697458 2.600528 2.065956 46 H 4.260603 4.763986 5.509528 2.582267 5.225423 47 H 3.560739 4.512293 6.533368 3.917404 5.946629 48 H 4.658816 3.647506 4.815329 3.288234 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866083 6.726698 0.000000 9 N 9.892166 12.128811 7.632262 0.000000 10 C 1.326771 1.359301 6.173322 10.967707 0.000000 11 C 2.214789 1.323288 5.804156 11.829637 2.083874 12 C 2.449415 3.602114 3.330339 10.001209 3.475953 13 C 3.203019 4.410139 2.984047 10.039974 4.215030 14 C 4.648231 5.826388 2.474174 10.050812 5.714616 15 C 5.693450 6.874759 3.148310 10.340960 6.713422 16 C 4.975655 6.488955 1.307299 8.894012 6.197613 17 C 6.471227 8.142314 2.311242 7.761457 7.739026 18 C 5.757205 7.666070 1.378988 6.862262 7.073801 19 C 8.954189 11.198410 6.480441 1.169301 10.083133 20 C 6.252333 8.352137 2.458020 5.398700 7.561391 21 C 7.303242 9.368903 3.740277 4.834670 8.578304 22 C 8.055966 10.203536 4.881411 3.514238 9.288487 23 C 7.896241 10.132936 5.088922 2.592984 9.093672 24 C 6.934492 9.201406 4.239308 3.514771 8.139974 25 C 6.051397 8.272685 2.855865 4.836300 7.326902 26 C 3.629118 4.128010 4.443360 11.399964 4.237957 27 C 3.940151 4.397936 5.220552 11.628252 4.353268 28 C 4.903490 4.788105 6.568935 12.959462 4.995223 29 C 5.533405 4.949991 7.231948 14.017214 5.501439 30 C 5.311412 4.698660 6.697928 13.837743 5.402174 31 C 4.416624 4.278967 5.365575 12.592382 4.795280 32 H 2.100549 2.149055 6.898336 10.995594 1.081499 33 H 3.241508 2.154194 6.142945 12.581508 3.146108 34 H 3.464479 5.386489 1.996146 8.220319 4.704316 35 H 5.078961 5.891237 3.324518 10.951200 6.020035 36 H 7.360304 9.005265 3.354861 7.717349 8.609480 37 H 7.719380 9.653936 4.089531 5.638147 8.979655 38 H 8.948758 11.053127 5.843913 3.495601 10.155089 39 H 7.093252 9.367351 4.875039 3.496972 8.227213 40 H 5.462997 7.667073 2.496224 5.650747 6.726218 41 H 3.852895 4.740724 4.980476 10.856375 4.379798 42 H 6.441957 5.622246 8.306458 15.031959 6.258985 43 H 6.091668 5.213253 7.450949 14.727375 6.097485 44 H 3.298613 3.921288 3.823435 10.734036 4.121204 45 H 2.632522 4.225007 2.736144 9.026218 3.836204 46 H 5.626653 7.055381 2.955857 9.605112 6.694592 47 H 6.660386 7.841776 3.453147 10.520255 7.714924 48 H 5.889594 6.772059 4.155991 11.298814 6.748019 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431190 1.551606 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859382 3.902152 2.550975 1.528008 0.000000 16 C 5.394833 2.910390 2.514705 1.500332 2.483947 17 C 7.097167 4.665192 4.789479 3.907881 4.700508 18 C 6.752712 4.300399 4.265612 3.664159 4.343742 19 C 10.826478 8.915057 8.948507 8.913049 9.234815 20 C 7.606430 5.292342 5.288228 4.924284 5.460376 21 C 8.636939 6.387192 6.563508 6.147280 6.741495 22 C 9.598541 7.465310 7.630934 7.343944 7.854138 23 C 9.655920 7.626075 7.650913 7.540934 7.912724 24 C 8.748229 6.738513 6.592395 6.587090 6.858809 25 C 7.686257 5.524755 5.327071 5.223708 5.555458 26 C 3.252580 2.522732 1.519439 2.531579 3.013199 27 C 3.901873 3.609177 2.533760 3.604252 3.642646 28 C 4.464448 4.744936 3.805773 4.752955 4.655993 29 C 4.516118 5.091704 4.348000 5.118650 5.136578 30 C 3.955616 4.385737 3.843150 4.429799 4.712375 31 C 3.280470 3.093661 2.554040 3.137762 3.689551 32 H 3.127973 4.465151 5.112060 6.634435 7.549204 33 H 1.081818 2.835319 3.696124 4.727700 5.892806 34 H 4.684872 2.641760 1.925452 2.490657 3.034813 35 H 4.659263 2.757718 2.164063 1.094464 2.151425 36 H 7.965576 5.605485 5.841489 4.944115 5.710949 37 H 8.836337 6.577461 6.872978 6.320292 7.014784 38 H 10.449368 8.351779 8.606131 8.278895 8.827535 39 H 9.031843 7.174491 6.919854 7.059919 7.207076 40 H 7.100989 4.990144 4.576319 4.590878 4.797929 41 H 4.392412 3.862856 2.732501 3.840445 3.757394 42 H 5.333028 6.139608 5.431475 6.168909 6.103257 43 H 4.450200 5.054825 4.690714 5.112627 5.449399 44 H 2.654830 1.091862 2.191285 2.684093 4.146063 45 H 3.293333 1.092533 2.170736 2.847183 4.224128 46 H 6.175634 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800592 4.238801 2.808478 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010376 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153829 3.776089 2.485134 3.715272 1.403666 26 C 3.852211 6.211815 5.753249 10.334796 6.777227 27 C 4.871325 7.233310 6.581508 10.626099 7.424088 28 C 6.121983 8.517952 7.931628 11.975370 8.805235 29 C 6.565178 8.951706 8.557408 12.993810 9.577490 30 C 5.853055 8.155451 7.944940 12.765801 9.093024 31 C 4.509646 6.790820 6.584654 11.501690 7.752111 32 H 7.064428 8.521722 7.756496 10.193331 8.079555 33 H 5.514219 7.236761 7.077874 11.541430 8.081066 34 H 2.488370 4.249094 3.241472 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601949 2.938323 37 H 4.833420 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896321 4.631411 2.673830 3.409633 40 H 3.771259 4.056148 2.687028 4.590164 2.152315 41 H 4.901615 7.161308 6.329641 9.897613 6.990266 42 H 7.629179 10.017760 9.635472 14.022761 10.651787 43 H 6.494486 8.698510 8.632651 13.637798 9.852158 44 H 3.084736 4.701765 4.655387 9.624146 5.808388 45 H 2.638944 3.937060 3.487871 7.937743 4.365930 46 H 2.766976 4.825596 4.180551 8.536390 5.059797 47 H 2.708565 4.544186 4.408537 9.406407 5.572398 48 H 3.437493 5.731141 5.398192 10.209317 6.506413 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072668 9.121499 9.072822 7.945259 6.722277 27 C 8.779719 9.701892 9.458162 8.216740 7.113582 28 C 10.160796 11.087895 10.827324 9.568475 8.485935 29 C 10.891719 11.916408 11.784729 10.585186 9.424407 30 C 10.338801 11.457863 11.486552 10.383864 9.140115 31 C 8.975859 10.114285 10.197466 9.143244 7.870937 32 H 9.061033 9.637452 9.322273 8.368480 7.706186 33 H 9.089322 10.146000 10.312734 9.439445 8.297421 34 H 5.212453 6.096701 5.912683 4.755951 3.562436 35 H 6.809655 8.078214 8.404132 7.535999 6.159029 36 H 2.898561 4.227075 5.275315 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397047 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176604 8.799597 7.502381 6.498119 42 H 11.971385 12.987701 12.831032 11.612762 10.471564 43 H 11.046827 12.216709 12.331112 11.278593 10.004509 44 H 6.798333 7.973085 8.295010 7.509530 6.250693 45 H 5.389902 6.443341 6.649799 5.852742 4.671709 46 H 6.402900 7.386539 7.277222 6.131805 4.910130 47 H 6.747117 7.899004 8.071527 7.124618 5.824903 48 H 7.806616 8.904868 8.910316 7.801062 6.525423 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123551 5.023104 5.582626 6.192669 6.266712 33 H 3.349708 4.190904 4.594503 4.329920 3.505501 34 H 3.189673 3.605258 4.991237 5.874859 5.631663 35 H 2.730111 3.991124 4.939829 5.003101 4.067240 36 H 7.256175 8.303949 9.581462 9.978687 9.132862 37 H 8.384240 9.227662 10.590390 11.205992 10.530952 38 H 10.109958 10.736319 12.122934 12.919469 12.413285 39 H 8.162554 8.251726 9.556353 10.668232 10.607058 40 H 5.880372 6.153295 7.509243 8.503338 8.314528 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886485 4.169336 5.142519 5.207104 4.245520 45 H 3.452359 4.429749 5.663903 6.125356 5.460620 46 H 3.366956 3.676538 4.786206 5.527840 5.329526 47 H 4.011891 4.693169 5.619034 5.980390 5.465025 48 H 2.673080 3.129208 3.896201 4.276421 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757214 0.000000 33 H 2.927158 4.162106 0.000000 34 H 4.428815 5.343016 5.237544 0.000000 35 H 2.810145 7.019523 4.429960 3.502282 0.000000 36 H 7.772057 9.374209 8.074675 5.289966 5.190199 37 H 9.150688 9.537927 9.184102 5.763884 6.831059 38 H 11.055697 10.491238 10.973445 7.134438 8.952000 39 H 9.438473 8.343352 9.794109 5.010616 8.070082 40 H 7.100614 7.114146 7.731248 2.713406 5.607696 41 H 3.368977 4.895043 4.883809 3.168808 4.475501 42 H 3.388161 6.865679 5.095642 6.928739 6.007453 43 H 2.136758 6.983719 3.771923 6.552546 4.550459 44 H 2.965235 5.171316 2.556054 3.554725 2.462533 45 H 4.145812 4.707152 3.725300 2.417710 3.245385 46 H 4.338608 7.418166 6.386864 2.590281 3.061165 47 H 4.487547 8.573830 6.703904 3.866605 2.511860 48 H 3.169499 7.583617 5.752465 3.683027 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472395 0.000000 41 H 8.237635 8.926386 10.234425 7.432142 5.485982 42 H 11.039986 12.288494 13.995234 11.657797 9.532402 43 H 9.621746 11.153636 13.138334 11.556383 9.225888 44 H 5.560142 6.821088 8.793608 8.039177 5.806135 45 H 4.832505 5.591480 7.306733 6.366943 4.284135 46 H 5.849702 6.833033 8.404942 6.367743 4.052712 47 H 5.452452 6.920025 8.816345 7.554665 5.195011 48 H 6.739090 8.085733 9.890799 8.069280 5.696019 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632113 6.216057 4.705945 0.000000 45 H 4.472212 7.182798 6.133118 1.771177 0.000000 46 H 3.471087 6.488721 6.182406 4.678388 4.365539 47 H 4.830411 6.896398 6.073998 4.789833 4.920345 48 H 3.436943 5.176187 4.688484 4.427336 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417649 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8173426378 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000003 0.000006 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2918. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2082 291. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000856 0.000000522 0.000001950 2 9 -0.000000985 0.000000766 0.000001421 3 9 -0.000002942 0.000000010 -0.000001264 4 8 -0.000000590 0.000000002 -0.000000730 5 7 0.000000716 -0.000000087 -0.000000192 6 7 0.000000288 -0.000000369 -0.000000890 7 7 0.000000241 -0.000000080 -0.000000552 8 7 0.000000397 0.000000094 0.000000355 9 7 0.000002996 -0.000001212 -0.000002377 10 6 0.000000047 -0.000000537 -0.000001429 11 6 -0.000000122 -0.000000265 -0.000000498 12 6 0.000000151 -0.000000158 0.000000241 13 6 -0.000000502 0.000000356 0.000000364 14 6 -0.000000840 0.000000097 0.000000914 15 6 -0.000001458 0.000000661 0.000000877 16 6 0.000000082 0.000000233 0.000000977 17 6 0.000001297 0.000000128 0.000001442 18 6 0.000001033 0.000000158 0.000000650 19 6 0.000002768 -0.000000826 -0.000001695 20 6 0.000001528 -0.000000200 -0.000000017 21 6 0.000002255 -0.000000237 0.000000180 22 6 0.000002731 -0.000000564 -0.000000378 23 6 0.000002259 -0.000000758 -0.000001215 24 6 0.000001638 -0.000000717 -0.000001401 25 6 0.000001171 -0.000000410 -0.000000826 26 6 -0.000001420 0.000000224 0.000000469 27 6 -0.000001783 0.000000177 -0.000000491 28 6 -0.000002867 0.000000325 -0.000000376 29 6 -0.000002647 0.000000404 0.000000069 30 6 -0.000002205 0.000000583 0.000000821 31 6 -0.000001535 0.000000481 0.000000705 32 1 0.000000301 -0.000000702 -0.000001852 33 1 -0.000000178 0.000000333 0.000000605 34 1 -0.000000456 0.000000025 -0.000000518 35 1 -0.000000594 0.000000486 0.000001547 36 1 0.000001838 0.000000286 0.000001676 37 1 0.000002616 -0.000000159 0.000000747 38 1 0.000003271 -0.000000552 -0.000000302 39 1 0.000001255 -0.000000821 -0.000002000 40 1 0.000000595 -0.000000417 -0.000000914 41 1 -0.000001806 -0.000000122 -0.000001002 42 1 -0.000003325 0.000000472 0.000000104 43 1 -0.000002272 0.000000716 0.000001294 44 1 0.000000393 0.000000247 0.000000897 45 1 0.000000706 0.000000010 0.000000229 46 1 -0.000001422 0.000000267 0.000000284 47 1 -0.000001449 0.000000631 0.000001298 48 1 -0.000002033 0.000000496 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000519 RMS 0.000000086 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 8 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 107 DE= -1.91D-11 DEPred=-1.25D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 8.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 ITU= 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 ITU= 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 1 Eigenvalues --- 0.00180 0.00241 0.00307 0.00358 0.00563 Eigenvalues --- 0.00790 0.00848 0.00963 0.01255 0.01613 Eigenvalues --- 0.01698 0.01826 0.01933 0.02019 0.02045 Eigenvalues --- 0.02077 0.02117 0.02122 0.02128 0.02151 Eigenvalues --- 0.02174 0.02186 0.02207 0.02216 0.02228 Eigenvalues --- 0.02237 0.02244 0.02261 0.02289 0.02408 Eigenvalues --- 0.02444 0.02533 0.03656 0.04552 0.04610 Eigenvalues --- 0.04950 0.05107 0.05390 0.05539 0.05600 Eigenvalues --- 0.05649 0.05947 0.06461 0.06999 0.07248 Eigenvalues --- 0.08338 0.08372 0.08903 0.09505 0.12464 Eigenvalues --- 0.14513 0.15281 0.15646 0.15783 0.15921 Eigenvalues --- 0.15992 0.15996 0.16002 0.16011 0.16037 Eigenvalues --- 0.16058 0.16088 0.16132 0.16569 0.18388 Eigenvalues --- 0.18552 0.19323 0.20191 0.22034 0.22292 Eigenvalues --- 0.22880 0.22901 0.23582 0.23791 0.23846 Eigenvalues --- 0.24274 0.24558 0.24956 0.24973 0.25226 Eigenvalues --- 0.25371 0.25451 0.25825 0.26339 0.27149 Eigenvalues --- 0.29267 0.29710 0.30272 0.31003 0.32731 Eigenvalues --- 0.33549 0.33603 0.34453 0.34516 0.34543 Eigenvalues --- 0.34652 0.34885 0.35172 0.35277 0.35393 Eigenvalues --- 0.35432 0.35472 0.35494 0.35519 0.35623 Eigenvalues --- 0.35804 0.35958 0.36399 0.36881 0.37581 Eigenvalues --- 0.38841 0.41339 0.41580 0.41992 0.42329 Eigenvalues --- 0.43233 0.45145 0.45379 0.45969 0.46074 Eigenvalues --- 0.46355 0.46701 0.46913 0.47112 0.47689 Eigenvalues --- 0.48001 0.48751 0.49217 0.50777 0.51756 Eigenvalues --- 0.52572 0.53353 0.54443 0.55569 0.58475 Eigenvalues --- 0.62751 0.67238 1.23316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-8.58567137D-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= 1.79585194D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55992 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 -0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A83 2.15134 -0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00001 -0.00001 3.13705 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95884 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 0.00000 0.00000 0.00001 0.00001 3.04151 D10 -0.01254 -0.00000 0.00000 -0.00000 -0.00000 -0.01255 D11 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D12 -3.03452 -0.00000 0.00000 -0.00001 -0.00001 -3.03453 D13 0.12497 0.00000 0.00000 -0.00000 -0.00000 0.12497 D14 -1.34260 -0.00000 0.00000 -0.00002 -0.00002 -1.34262 D15 2.80390 -0.00000 0.00000 -0.00002 -0.00002 2.80388 D16 0.76580 -0.00000 0.00000 -0.00002 -0.00002 0.76578 D17 1.66666 -0.00000 0.00000 -0.00001 -0.00001 1.66665 D18 -0.47002 0.00000 0.00000 -0.00001 -0.00001 -0.47003 D19 -2.50813 0.00000 0.00000 -0.00001 -0.00001 -2.50813 D20 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12651 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D24 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D25 3.13130 -0.00000 0.00000 -0.00001 -0.00001 3.13129 D26 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D27 3.14131 0.00000 0.00000 0.00001 0.00001 3.14131 D28 0.00890 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000115 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.303734D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120039 6.735565 2 9 0 -1.792286 10.948077 2.995955 3 9 0 2.395530 9.331939 -0.055783 4 8 0 1.184357 8.321254 4.471351 5 7 0 1.088264 11.290212 4.951493 6 7 0 2.380365 11.058402 5.302341 7 7 0 2.202682 12.983962 4.100523 8 7 0 -0.465263 7.306581 6.529042 9 7 0 3.545371 3.962403 12.095255 10 6 0 2.996092 12.105573 4.768829 11 6 0 1.008428 12.429723 4.233435 12 6 0 0.044446 10.326072 5.219836 13 6 0 0.057021 9.133085 4.227817 14 6 0 -1.258198 8.307037 4.409635 15 6 0 -1.273061 7.083619 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157948 7.390884 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793426 4.484338 11.367638 20 6 0 0.071501 6.373066 8.738635 21 6 0 -0.238784 6.213850 10.098962 22 6 0 0.646693 5.595304 10.963371 23 6 0 1.877534 5.119700 10.482014 24 6 0 2.200572 5.275808 9.125391 25 6 0 1.305196 5.895258 8.269620 26 6 0 0.174637 9.632801 2.797731 27 6 0 1.247078 9.243675 1.993657 28 6 0 1.349118 9.725637 0.697481 29 6 0 0.418739 10.595249 0.149049 30 6 0 -0.651658 10.995791 0.941800 31 6 0 -0.751200 10.512508 2.236059 32 1 0 4.063586 12.240950 4.877315 33 1 0 0.069809 12.810141 3.853161 34 1 0 1.018965 7.872687 5.320252 35 1 0 -2.098633 8.958669 4.150992 36 1 0 -2.715102 7.262415 9.017289 37 1 0 -1.179718 6.586924 10.490851 38 1 0 0.397435 5.479938 12.012696 39 1 0 3.150581 4.908590 8.751951 40 1 0 1.553084 6.010495 7.220110 41 1 0 1.996143 8.568480 2.387278 42 1 0 0.533563 10.950596 -0.868308 43 1 0 -1.405623 11.680484 0.570737 44 1 0 -0.909608 10.855334 5.177136 45 1 0 0.183258 9.948508 6.235614 46 1 0 -0.412630 6.443315 3.702533 47 1 0 -2.183891 6.499852 3.644639 48 1 0 -1.230633 7.386449 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815547 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666381 4.235256 4.794097 0.000000 5 N 5.391371 3.498393 5.533226 3.009067 0.000000 6 N 6.202793 4.768920 5.629422 3.100477 1.358807 7 N 7.519712 4.617864 5.536184 4.786997 2.198833 8 N 2.566753 5.244443 7.459634 2.825757 4.557568 9 N 9.350839 12.652568 13.334233 9.093837 10.524614 10 C 7.376282 5.235594 5.597374 4.206179 2.082784 11 C 6.327638 3.401563 5.469708 4.119111 1.349246 12 C 3.972460 2.950613 5.860720 2.424649 1.446074 13 C 4.000684 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042833 5.860043 2.443376 3.833905 15 C 3.767951 3.930900 5.578225 2.919806 5.039314 16 C 1.742348 4.197275 7.167935 2.969643 4.318148 17 C 1.712320 6.232491 9.540816 5.020705 5.971519 18 C 2.547344 6.287464 8.829343 4.133204 5.499620 19 C 8.184518 11.527955 12.415801 8.054180 9.507598 20 C 3.979975 7.575144 9.565449 4.821161 6.289243 21 C 4.688270 8.676346 10.944447 6.175475 7.350303 22 C 6.063283 9.903560 11.766164 7.061601 8.292746 23 C 6.765808 10.172445 11.360301 6.845328 8.323752 24 C 6.302722 9.256756 10.039131 5.653983 7.404844 25 C 4.991037 7.933279 9.072593 4.508537 6.337394 26 C 5.214660 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644572 3.600323 28 C 7.550788 4.079922 1.348103 4.030078 4.540106 29 C 7.775780 3.621877 2.354912 4.943634 4.898438 30 C 6.844852 2.350077 3.612330 4.793937 4.380828 31 C 5.527015 1.360522 4.067947 3.680286 3.370761 32 H 8.294593 6.285084 5.964914 4.880449 3.124412 33 H 6.250701 2.769383 5.725968 4.666313 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438061 35 H 2.830379 2.320712 6.167154 3.359606 4.029046 36 H 2.443911 7.119842 10.617067 6.082144 6.871640 37 H 4.402370 8.693006 11.469481 6.695606 7.612434 38 H 6.755116 10.770192 12.824916 8.097172 9.170448 39 H 7.132956 9.697362 9.884953 5.816859 7.708550 40 H 4.943098 7.308536 8.042408 3.609881 5.765249 41 H 6.556842 4.514993 2.590546 2.250217 3.848021 42 H 8.806706 4.510222 2.597531 5.987398 5.856032 43 H 7.272413 2.562735 4.511868 5.762570 5.055968 44 H 3.719701 2.354840 6.374018 3.362200 2.057067 45 H 3.611631 3.923939 6.697460 2.600535 2.065955 46 H 4.260593 4.763987 5.509523 2.582266 5.225418 47 H 3.560720 4.512299 6.533371 3.917403 5.946630 48 H 4.658806 3.647506 4.815335 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866062 6.726685 0.000000 9 N 9.892124 12.128771 7.632263 0.000000 10 C 1.326771 1.359301 6.173302 10.967654 0.000000 11 C 2.214790 1.323288 5.804150 11.829615 2.083874 12 C 2.449415 3.602114 3.330338 10.001207 3.475952 13 C 3.203026 4.410139 2.984047 10.039976 4.215035 14 C 4.648233 5.826394 2.474176 10.050815 5.714620 15 C 5.693455 6.874761 3.148317 10.340971 6.713427 16 C 4.975648 6.488960 1.307299 8.894013 6.197610 17 C 6.471228 8.142334 2.311242 7.761457 7.739031 18 C 5.757189 7.666069 1.378989 6.862262 7.073787 19 C 8.954148 11.198373 6.480442 1.169301 10.083084 20 C 6.252307 8.352123 2.458021 5.398700 7.561364 21 C 7.303232 9.368908 3.740278 4.834670 8.578294 22 C 8.055949 10.203531 4.881412 3.514238 9.288467 23 C 7.896204 10.132905 5.088923 2.592984 9.093628 24 C 6.934438 9.201355 4.239309 3.514770 8.139912 25 C 6.051346 8.272640 2.855866 4.836300 7.326846 26 C 3.629139 4.128016 4.443361 11.399965 4.237976 27 C 3.940173 4.397932 5.220552 11.628252 4.353284 28 C 4.903516 4.788105 6.568936 12.959461 4.995247 29 C 5.533435 4.950004 7.231951 14.017215 5.501471 30 C 5.311441 4.698682 6.697932 13.837744 5.402208 31 C 4.416648 4.278987 5.365579 12.592384 4.795308 32 H 2.100548 2.149055 6.898310 10.995524 1.081499 33 H 3.241509 2.154194 6.142948 12.581498 3.146108 34 H 3.464464 5.386470 1.996142 8.220323 4.704298 35 H 5.078967 5.891252 3.324517 10.951200 6.020046 36 H 7.360308 9.005292 3.354861 7.717349 8.609490 37 H 7.719387 9.653964 4.089533 5.638146 8.979666 38 H 8.948750 11.053134 5.843914 3.495602 10.155080 39 H 7.093182 9.367280 4.875040 3.496971 8.227132 40 H 5.462929 7.667010 2.496225 5.650745 6.726144 41 H 3.852912 4.740711 4.980474 10.856374 4.379807 42 H 6.441988 5.622261 8.306461 15.031959 6.259021 43 H 6.091697 5.213283 7.450953 14.727377 6.097522 44 H 3.298611 3.921288 3.823447 10.734045 4.121202 45 H 2.632516 4.225005 2.736140 9.026221 3.836198 46 H 5.626653 7.055374 2.955867 9.605127 6.694589 47 H 6.660389 7.841781 3.453154 10.520266 7.714929 48 H 5.889607 6.772065 4.155998 11.298827 6.748033 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394842 2.910396 2.514708 1.500333 2.483947 17 C 7.097196 4.665214 4.789488 3.907882 4.700501 18 C 6.752721 4.300409 4.265617 3.664161 4.343744 19 C 10.826459 8.915056 8.948509 8.913052 9.234826 20 C 7.606428 5.292347 5.288232 4.924286 5.460382 21 C 8.636956 6.387211 6.563518 6.147282 6.741496 22 C 9.598550 7.465324 7.630943 7.343947 7.854141 23 C 9.655906 7.626077 7.650916 7.540937 7.912734 24 C 8.748196 6.738502 6.592391 6.587093 6.858825 25 C 7.686227 5.524743 5.327066 5.223711 5.555473 26 C 3.252572 2.522730 1.519439 2.531581 3.013199 27 C 3.901853 3.609173 2.533759 3.604254 3.642647 28 C 4.464429 4.744932 3.805773 4.752958 4.655994 29 C 4.516108 5.091702 4.348001 5.118654 5.136579 30 C 3.955617 4.385736 3.843151 4.429805 4.712377 31 C 3.280474 3.093660 2.554042 3.137767 3.689552 32 H 3.127972 4.465150 5.112068 6.634439 7.549211 33 H 1.081818 2.835320 3.696116 4.727706 5.892803 34 H 4.684854 2.641755 1.925449 2.490654 3.034816 35 H 4.659275 2.757717 2.164063 1.094464 2.151424 36 H 7.965613 5.605510 5.841499 4.944116 5.710941 37 H 8.836376 6.577492 6.872994 6.320296 7.014779 38 H 10.449388 8.351800 8.606143 8.278898 8.827536 39 H 9.031791 7.174471 6.919845 7.059921 7.207096 40 H 7.100941 4.990119 4.576307 4.590881 4.797952 41 H 4.392388 3.862853 2.732500 3.840445 3.757394 42 H 5.333020 6.139606 5.431476 6.168913 6.103258 43 H 4.450209 5.054825 4.690715 5.112633 5.449401 44 H 2.654832 1.091861 2.191283 2.684100 4.146066 45 H 3.293334 1.092533 2.170737 2.847178 4.224127 46 H 6.175624 4.193676 2.780531 2.165280 1.092562 47 H 6.760247 4.699647 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722915 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951828 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753254 10.334798 6.777230 27 C 4.871327 7.233315 6.581511 10.626100 7.424089 28 C 6.121986 8.517958 7.931631 11.975370 8.805237 29 C 6.565183 8.951715 8.557414 12.993811 9.577494 30 C 5.853062 8.155463 7.944947 12.765804 9.093030 31 C 4.509654 6.790833 6.584662 11.501693 7.752117 32 H 7.064421 8.521719 7.756473 10.193264 8.079517 33 H 5.514235 7.236803 7.077893 11.541423 8.081076 34 H 2.488365 4.249096 3.241473 7.155453 3.851220 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833422 2.704987 2.726183 4.579901 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771260 4.056151 2.687030 4.590163 2.152316 41 H 4.901613 7.161310 6.329641 9.897613 6.990266 42 H 7.629184 10.017769 9.635477 14.022762 10.651790 43 H 6.494494 8.698525 8.632660 13.637801 9.852164 44 H 3.084756 4.701804 4.655411 9.624156 5.808406 45 H 2.638944 3.937076 3.487879 7.937746 4.365936 46 H 2.766976 4.825592 4.180555 8.536406 5.059806 47 H 2.708563 4.544173 4.408536 9.406418 5.572402 48 H 3.437494 5.731135 5.398195 10.209330 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072677 9.121507 9.072825 7.945255 6.722273 27 C 8.779726 9.701898 9.458163 8.216735 7.113577 28 C 10.160803 11.087901 10.827325 9.568470 8.485931 29 C 10.891729 11.916416 11.784731 10.585183 9.424404 30 C 10.338813 11.457873 11.486555 10.383862 9.140113 31 C 8.975872 10.114295 10.197470 9.143242 7.870935 32 H 9.061011 9.637419 9.322214 8.368403 7.706118 33 H 9.089351 10.146021 10.312732 9.439424 8.297402 34 H 5.212460 6.096708 5.912687 4.755950 3.562433 35 H 6.809656 8.078214 8.404132 7.535999 6.159029 36 H 2.898560 4.227074 5.275315 5.303032 4.311719 37 H 1.085411 2.131281 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367153 9.176609 8.799597 7.502376 6.498113 42 H 11.971395 12.987709 12.831034 11.612758 10.471561 43 H 11.046840 12.216720 12.331116 11.278591 10.004508 44 H 6.798364 7.973111 8.295023 7.509531 6.250694 45 H 5.389921 6.443357 6.649803 5.852734 4.671698 46 H 6.402904 7.386545 7.277237 6.131826 4.910150 47 H 6.747112 7.899003 8.071536 7.124636 5.824921 48 H 7.806619 8.904873 8.910327 7.801079 6.525439 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123577 5.023132 5.582665 6.192716 6.266756 33 H 3.349688 4.190870 4.594466 4.329889 3.505482 34 H 3.189671 3.605257 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003110 4.067250 36 H 7.256185 8.303954 9.581469 9.978698 9.132876 37 H 8.384256 9.227674 10.590403 11.206007 10.530970 38 H 10.109969 10.736328 12.122943 12.919480 12.413298 39 H 8.162546 8.251716 9.556343 10.668223 10.607050 40 H 5.880362 6.153284 7.509232 8.503330 8.314520 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886476 4.169326 5.142506 5.207092 4.245508 45 H 3.452359 4.429752 5.663905 6.125357 5.460619 46 H 3.366952 3.676534 4.786202 5.527837 5.329523 47 H 4.011891 4.693171 5.619037 5.980394 5.465029 48 H 2.673081 3.129212 3.896206 4.276423 3.952455 31 32 33 34 35 31 C 0.000000 32 H 5.757248 0.000000 33 H 2.927147 4.162106 0.000000 34 H 4.428813 5.342998 5.237528 0.000000 35 H 2.810153 7.019534 4.429975 3.502277 0.000000 36 H 7.772071 9.374209 8.074726 5.289968 5.190198 37 H 9.150706 9.537926 9.184153 5.763895 6.831061 38 H 11.055711 10.491215 10.973477 7.134448 8.952000 39 H 9.438466 8.343254 9.794070 5.010611 8.070082 40 H 7.100607 7.114062 7.731211 2.713393 5.607696 41 H 3.368978 4.895063 4.883775 3.168807 4.475503 42 H 3.388161 6.865731 5.095611 6.928738 6.007462 43 H 2.136758 6.983766 3.771914 6.552544 4.550469 44 H 2.965224 5.171314 2.556058 3.554724 2.462537 45 H 4.145811 4.707145 3.725304 2.417711 3.245375 46 H 4.338607 7.418166 6.386853 2.590286 3.061165 47 H 4.487550 8.573836 6.703908 3.866606 2.511860 48 H 3.169499 7.583636 5.752457 3.683032 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232729 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325909 4.959039 4.305659 0.000000 40 H 4.797350 4.300956 4.958416 2.472393 0.000000 41 H 8.237638 8.926396 10.234433 7.432132 5.485969 42 H 11.039997 12.288509 13.995245 11.657788 9.532394 43 H 9.621762 11.153656 13.138349 11.556375 9.225881 44 H 5.560184 6.821133 8.793641 8.039167 5.806123 45 H 4.832525 5.591511 7.306755 6.366925 4.284111 46 H 5.849695 6.833031 8.404945 6.367768 4.052741 47 H 5.452435 6.920012 8.816339 7.554690 5.195041 48 H 6.739082 8.085730 9.890801 8.069301 5.696041 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216044 4.705934 0.000000 45 H 4.472216 7.182799 6.133116 1.771176 0.000000 46 H 3.471082 6.488717 6.182404 4.678392 4.365542 47 H 4.830410 6.896402 6.074003 4.789840 4.920343 48 H 3.436947 5.176189 4.688483 4.427334 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8165130186 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000002 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A*A^-1 deviation from orthogonality is 3.11D-15 for 2261 258. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2045. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2193 1152. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 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 0.000000595 0.000000517 0.000001767 2 9 -0.000000971 0.000000534 0.000001445 3 9 -0.000003144 0.000000056 -0.000001128 4 8 -0.000000630 -0.000000104 -0.000000437 5 7 -0.000000016 0.000000027 -0.000000165 6 7 0.000000419 -0.000000392 -0.000001091 7 7 -0.000000102 -0.000000284 -0.000000889 8 7 0.000000506 0.000000005 0.000000480 9 7 0.000003142 -0.000001188 -0.000002197 10 6 0.000000463 -0.000000429 -0.000001159 11 6 0.000000136 0.000000020 0.000000094 12 6 0.000000118 0.000000018 0.000000337 13 6 -0.000000527 0.000000234 0.000000117 14 6 -0.000000757 0.000000436 0.000000917 15 6 -0.000001380 0.000000438 0.000000816 16 6 -0.000000057 0.000000456 0.000000987 17 6 0.000001388 0.000000323 0.000001355 18 6 0.000001173 -0.000000041 0.000000492 19 6 0.000002645 -0.000001002 -0.000001881 20 6 0.000001537 -0.000000257 -0.000000005 21 6 0.000002316 -0.000000262 0.000000115 22 6 0.000002697 -0.000000518 -0.000000411 23 6 0.000002342 -0.000000689 -0.000001202 24 6 0.000001536 -0.000000650 -0.000001380 25 6 0.000001143 -0.000000450 -0.000000786 26 6 -0.000001328 0.000000237 0.000000051 27 6 -0.000002003 0.000000095 -0.000000439 28 6 -0.000002509 0.000000143 -0.000000483 29 6 -0.000002802 0.000000448 0.000000147 30 6 -0.000002234 0.000000549 0.000000774 31 6 -0.000001571 0.000000450 0.000000864 32 1 0.000000426 -0.000000646 -0.000001938 33 1 -0.000000047 0.000000114 0.000000524 34 1 -0.000000006 -0.000000280 -0.000000376 35 1 -0.000000744 0.000000628 0.000001447 36 1 0.000001887 0.000000286 0.000001717 37 1 0.000002612 -0.000000091 0.000000714 38 1 0.000003313 -0.000000557 -0.000000293 39 1 0.000001245 -0.000000813 -0.000001948 40 1 0.000000527 -0.000000351 -0.000000946 41 1 -0.000001812 -0.000000043 -0.000000980 42 1 -0.000003265 0.000000510 0.000000070 43 1 -0.000002300 0.000000766 0.000001297 44 1 0.000000216 0.000000296 0.000000982 45 1 0.000000759 -0.000000048 0.000000175 46 1 -0.000001459 0.000000281 0.000000250 47 1 -0.000001477 0.000000636 0.000001341 48 1 -0.000002003 0.000000587 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000455 RMS 0.000000061 Search for a local minimum. Step number 108 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 108 DE= -6.82D-12 DEPred=-1.30D-11 R= 5.23D-01 Trust test= 5.23D-01 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 ITU= 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 1 Eigenvalues --- 0.00170 0.00262 0.00319 0.00358 0.00574 Eigenvalues --- 0.00799 0.00843 0.00965 0.01257 0.01609 Eigenvalues --- 0.01701 0.01827 0.01934 0.01943 0.02045 Eigenvalues --- 0.02053 0.02113 0.02121 0.02128 0.02144 Eigenvalues --- 0.02174 0.02187 0.02208 0.02217 0.02227 Eigenvalues --- 0.02235 0.02244 0.02261 0.02289 0.02360 Eigenvalues --- 0.02445 0.02525 0.03636 0.04569 0.04608 Eigenvalues --- 0.04970 0.05108 0.05389 0.05494 0.05588 Eigenvalues --- 0.05621 0.05943 0.06498 0.07020 0.07274 Eigenvalues --- 0.08276 0.08375 0.08876 0.09476 0.12439 Eigenvalues --- 0.14569 0.15076 0.15638 0.15723 0.15928 Eigenvalues --- 0.15988 0.15996 0.16002 0.16011 0.16035 Eigenvalues --- 0.16057 0.16075 0.16132 0.16476 0.18146 Eigenvalues --- 0.18661 0.19441 0.20236 0.22036 0.22248 Eigenvalues --- 0.22867 0.22941 0.23554 0.23789 0.23858 Eigenvalues --- 0.24185 0.24553 0.24906 0.24971 0.25191 Eigenvalues --- 0.25268 0.25473 0.25806 0.26372 0.26962 Eigenvalues --- 0.29055 0.29727 0.29966 0.30912 0.32715 Eigenvalues --- 0.33531 0.33650 0.34449 0.34517 0.34541 Eigenvalues --- 0.34651 0.34860 0.35161 0.35275 0.35394 Eigenvalues --- 0.35428 0.35470 0.35494 0.35520 0.35612 Eigenvalues --- 0.35811 0.35957 0.36409 0.36946 0.37449 Eigenvalues --- 0.38922 0.41396 0.41600 0.41980 0.42328 Eigenvalues --- 0.43191 0.45099 0.45287 0.45947 0.45997 Eigenvalues --- 0.46422 0.46700 0.46916 0.47113 0.47685 Eigenvalues --- 0.48006 0.48713 0.49056 0.50755 0.51882 Eigenvalues --- 0.52238 0.53375 0.54440 0.55607 0.58514 Eigenvalues --- 0.62774 0.67276 1.23380 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-4.37949701D-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= 1.70103558D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 -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 0.000112 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.339436D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890921 8.120057 6.735567 2 9 0 -1.792284 10.948067 2.995956 3 9 0 2.395542 9.331946 -0.055776 4 8 0 1.184365 8.321256 4.471357 5 7 0 1.088252 11.290222 4.951495 6 7 0 2.380359 11.058417 5.302324 7 7 0 2.202651 12.983979 4.100514 8 7 0 -0.465263 7.306574 6.529040 9 7 0 3.545360 3.962381 12.095251 10 6 0 2.996074 12.105592 4.768808 11 6 0 1.008401 12.429734 4.233442 12 6 0 0.044445 10.326071 5.219840 13 6 0 0.057027 9.133084 4.227820 14 6 0 -1.258192 8.307034 4.409633 15 6 0 -1.273048 7.083614 3.494302 16 6 0 -1.414258 7.885437 5.841030 17 6 0 -2.157940 7.390901 8.100526 18 6 0 -0.863406 7.021898 7.818245 19 6 0 2.793416 4.484319 11.367635 20 6 0 0.071501 6.373063 8.738634 21 6 0 -0.238774 6.213873 10.098967 22 6 0 0.646700 5.595322 10.963375 23 6 0 1.877527 5.119687 10.482012 24 6 0 2.200555 5.275772 9.125383 25 6 0 1.305182 5.895227 8.269613 26 6 0 0.174644 9.632800 2.797734 27 6 0 1.247088 9.243678 1.993663 28 6 0 1.349128 9.725639 0.697486 29 6 0 0.418746 10.595249 0.149054 30 6 0 -0.651654 10.995787 0.941802 31 6 0 -0.751196 10.512504 2.236062 32 1 0 4.063570 12.240975 4.877279 33 1 0 0.069776 12.810146 3.853179 34 1 0 1.018973 7.872684 5.320255 35 1 0 -2.098627 8.958664 4.150987 36 1 0 -2.715092 7.262441 9.017295 37 1 0 -1.179696 6.586972 10.490860 38 1 0 0.397452 5.479975 12.012704 39 1 0 3.150553 4.908531 8.751939 40 1 0 1.553061 6.010446 7.220099 41 1 0 1.996155 8.568486 2.387285 42 1 0 0.533571 10.950597 -0.868303 43 1 0 -1.405621 11.680477 0.570739 44 1 0 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6.232477 9.540813 5.020700 5.971504 18 C 2.547344 6.287455 8.829341 4.133202 5.499620 19 C 8.184518 11.527952 12.415801 8.054178 9.507615 20 C 3.979976 7.575137 9.565448 4.821159 6.289249 21 C 4.688270 8.676332 10.944441 6.175466 7.350291 22 C 6.063284 9.903549 11.766159 7.061593 8.292741 23 C 6.765808 10.172441 11.360301 6.845326 8.323765 24 C 6.302722 9.256758 10.039136 5.653988 7.404875 25 C 4.991036 7.933281 9.072597 4.508543 6.337423 26 C 5.214653 2.374453 3.628418 2.353868 2.867126 27 C 6.393066 3.625923 2.350944 2.644573 3.600325 28 C 7.550783 4.079922 1.348103 4.030079 4.540106 29 C 7.775772 3.621877 2.354912 4.943635 4.898435 30 C 6.844841 2.350077 3.612331 4.793937 4.380822 31 C 5.527004 1.360522 4.067947 3.680286 3.370755 32 H 8.294585 6.285062 5.964880 4.880450 3.124413 33 H 6.250666 2.769375 5.725993 4.666325 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438074 35 H 2.830379 2.320704 6.167151 3.359607 4.029041 36 H 2.443912 7.119827 10.617064 6.082138 6.871621 37 H 4.402371 8.692985 11.469470 6.695591 7.612405 38 H 6.755117 10.770177 12.824907 8.097162 9.170433 39 H 7.132956 9.697369 9.884963 5.816870 7.708595 40 H 4.943096 7.308543 8.042418 3.609898 5.765296 41 H 6.556840 4.514992 2.590546 2.250218 3.848026 42 H 8.806699 4.510223 2.597531 5.987398 5.856028 43 H 7.272401 2.562736 4.511869 5.762570 5.055959 44 H 3.719669 2.354845 6.374027 3.362200 2.057067 45 H 3.611620 3.923942 6.697458 2.600530 2.065956 46 H 4.260601 4.763985 5.509527 2.582268 5.225422 47 H 3.560736 4.512293 6.533370 3.917404 5.946629 48 H 4.658814 3.647504 4.815332 3.288236 5.186482 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866078 6.726695 0.000000 9 N 9.892159 12.128805 7.632262 0.000000 10 C 1.326771 1.359301 6.173317 10.967697 0.000000 11 C 2.214789 1.323288 5.804156 11.829635 2.083874 12 C 2.449415 3.602114 3.330340 10.001211 3.475953 13 C 3.203020 4.410137 2.984047 10.039976 4.215030 14 C 4.648232 5.826389 2.474175 10.050813 5.714616 15 C 5.693451 6.874757 3.148311 10.340961 6.713422 16 C 4.975653 6.488956 1.307299 8.894012 6.197612 17 C 6.471226 8.142320 2.311242 7.761457 7.739026 18 C 5.757201 7.666071 1.378988 6.862262 7.073797 19 C 8.954182 11.198405 6.480441 1.169301 10.083124 20 C 6.252327 8.352136 2.458021 5.398700 7.561385 21 C 7.303235 9.368902 3.740277 4.834670 8.578298 22 C 8.055959 10.203534 4.881411 3.514238 9.288479 23 C 7.896234 10.132932 5.088922 2.592984 9.093664 24 C 6.934486 9.201401 4.239309 3.514771 8.139966 25 C 6.051392 8.272681 2.855866 4.836300 7.326895 26 C 3.629123 4.128008 4.443360 11.399965 4.237960 27 C 3.940155 4.397929 5.220552 11.628252 4.353268 28 C 4.903495 4.788098 6.568935 12.959461 4.995225 29 C 5.533412 4.949989 7.231949 14.017214 5.501444 30 C 5.311420 4.698663 6.697929 13.837744 5.402181 31 C 4.416630 4.278970 5.365576 12.592383 4.795286 32 H 2.100548 2.149055 6.898329 10.995580 1.081499 33 H 3.241508 2.154194 6.142947 12.581510 3.146108 34 H 3.464475 5.386484 1.996145 8.220320 4.704311 35 H 5.078963 5.891240 3.324518 10.951200 6.020037 36 H 7.360304 9.005273 3.354861 7.717348 8.609482 37 H 7.719373 9.653937 4.089531 5.638147 8.979650 38 H 8.948750 11.053125 5.843912 3.495601 10.155082 39 H 7.093246 9.367344 4.875040 3.496971 8.227205 40 H 5.462993 7.667068 2.496225 5.650747 6.726212 41 H 3.852897 4.740715 4.980475 10.856373 4.379795 42 H 6.441963 5.622244 8.306459 15.031959 6.258990 43 H 6.091675 5.213258 7.450950 14.727376 6.097494 44 H 3.298613 3.921289 3.823440 10.734041 4.121204 45 H 2.632520 4.225007 2.736145 9.026222 3.836202 46 H 5.626653 7.055377 2.955859 9.605115 6.694589 47 H 6.660387 7.841775 3.453148 10.520256 7.714924 48 H 5.889596 6.772057 4.155992 11.298817 6.748020 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394835 2.910392 2.514706 1.500332 2.483947 17 C 7.097175 4.665198 4.789481 3.907881 4.700506 18 C 6.752716 4.300402 4.265613 3.664159 4.343742 19 C 10.826477 8.915059 8.948508 8.913050 9.234816 20 C 7.606432 5.292344 5.288229 4.924284 5.460377 21 C 8.636942 6.387195 6.563509 6.147280 6.741496 22 C 9.598542 7.465312 7.630935 7.343945 7.854139 23 C 9.655920 7.626078 7.650914 7.540934 7.912725 24 C 8.748228 6.738516 6.592397 6.587091 6.858811 25 C 7.686257 5.524758 5.327072 5.223709 5.555459 26 C 3.252576 2.522731 1.519439 2.531579 3.013199 27 C 3.901864 3.609175 2.533759 3.604253 3.642647 28 C 4.464438 4.744934 3.805773 4.752956 4.655994 29 C 4.516111 5.091703 4.348000 5.118651 5.136578 30 C 3.955614 4.385736 3.843150 4.429801 4.712375 31 C 3.280470 3.093661 2.554041 3.137763 3.689550 32 H 3.127972 4.465151 5.112061 6.634435 7.549204 33 H 1.081818 2.835320 3.696120 4.727701 5.892804 34 H 4.684868 2.641760 1.925452 2.490657 3.034814 35 H 4.659265 2.757718 2.164063 1.094464 2.151424 36 H 7.965587 5.605491 5.841491 4.944115 5.710947 37 H 8.836341 6.577464 6.872979 6.320292 7.014784 38 H 10.449370 8.351782 8.606132 8.278895 8.827536 39 H 9.031840 7.174494 6.919856 7.059920 7.207078 40 H 7.100988 4.990147 4.576321 4.590879 4.797931 41 H 4.392402 3.862854 2.732500 3.840446 3.757395 42 H 5.333021 6.139607 5.431475 6.168910 6.103257 43 H 4.450201 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684095 4.146064 45 H 3.293334 1.092533 2.170737 2.847182 4.224128 46 H 6.175630 4.193677 2.780532 2.165280 1.092561 47 H 6.760244 4.699646 3.506522 2.169802 1.092244 48 H 5.800588 4.238800 2.808478 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485134 3.715272 1.403666 26 C 3.852212 6.211816 5.753250 10.334797 6.777228 27 C 4.871326 7.233310 6.581508 10.626099 7.424087 28 C 6.121984 8.517953 7.931629 11.975370 8.805235 29 C 6.565179 8.951708 8.557409 12.993810 9.577491 30 C 5.853057 8.155454 7.944942 12.765802 9.093026 31 C 4.509648 6.790823 6.584656 11.501692 7.752112 32 H 7.064426 8.521721 7.756490 10.193317 8.079546 33 H 5.514224 7.236774 7.077881 11.541432 8.081071 34 H 2.488369 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161308 6.329641 9.897612 6.990265 42 H 7.629180 10.017763 9.635473 14.022761 10.651787 43 H 6.494488 8.698514 8.632654 13.637800 9.852160 44 H 3.084742 4.701776 4.655395 9.624152 5.808395 45 H 2.638944 3.937064 3.487874 7.937747 4.365934 46 H 2.766976 4.825596 4.180552 8.536393 5.059799 47 H 2.708565 4.544183 4.408536 9.406408 5.572398 48 H 3.437493 5.731139 5.398192 10.209319 6.506414 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072668 9.121500 9.072823 7.945260 6.722278 27 C 8.779718 9.701892 9.458162 8.216740 7.113582 28 C 10.160796 11.087894 10.827324 9.568474 8.485935 29 C 10.891720 11.916408 11.784729 10.585187 9.424408 30 C 10.338802 11.457865 11.486553 10.383866 9.140116 31 C 8.975861 10.114286 10.197468 9.143246 7.870939 32 H 9.061024 9.637441 9.322261 8.368469 7.706176 33 H 9.089329 10.146005 10.312737 9.439447 8.297423 34 H 5.212453 6.096701 5.912684 4.755953 3.562438 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176603 8.799596 7.502380 6.498118 42 H 11.971386 12.987701 12.831032 11.612762 10.471565 43 H 11.046829 12.216711 12.331114 11.278595 10.004511 44 H 6.798339 7.973091 8.295016 7.509536 6.250699 45 H 5.389905 6.443344 6.649803 5.852747 4.671714 46 H 6.402902 7.386541 7.277225 6.131807 4.910132 47 H 6.747117 7.899004 8.071528 7.124619 5.824904 48 H 7.806617 8.904869 8.910318 7.801064 6.525425 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123555 5.023107 5.582631 6.192678 6.266722 33 H 3.349700 4.190890 4.594488 4.329907 3.505492 34 H 3.189673 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067243 36 H 7.256178 8.303950 9.581464 9.978690 9.132866 37 H 8.384241 9.227661 10.590390 11.205992 10.530954 38 H 10.109959 10.736318 12.122933 12.919469 12.413286 39 H 8.162555 8.251726 9.556353 10.668232 10.607059 40 H 5.880373 6.153295 7.509243 8.503339 8.314529 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886483 4.169333 5.142515 5.207101 4.245517 45 H 3.452359 4.429749 5.663903 6.125356 5.460619 46 H 3.366954 3.676537 4.786205 5.527839 5.329525 47 H 4.011890 4.693170 5.619036 5.980391 5.465025 48 H 2.673080 3.129210 3.896203 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757222 0.000000 33 H 2.927153 4.162106 0.000000 34 H 4.428814 5.343011 5.237540 0.000000 35 H 2.810147 7.019525 4.429964 3.502281 0.000000 36 H 7.772060 9.374209 8.074690 5.289966 5.190198 37 H 9.150689 9.537918 9.184111 5.763884 6.831058 38 H 11.055699 10.491227 10.973451 7.134439 8.951999 39 H 9.438475 8.343341 9.794109 5.010618 8.070083 40 H 7.100616 7.114137 7.731248 2.713408 5.607697 41 H 3.368978 4.895042 4.883796 3.168807 4.475503 42 H 3.388161 6.865688 5.095628 6.928739 6.007457 43 H 2.136758 6.983730 3.771917 6.552546 4.550462 44 H 2.965232 5.171316 2.556056 3.554726 2.462534 45 H 4.145812 4.707150 3.725302 2.417712 3.245382 46 H 4.338607 7.418164 6.386859 2.590282 3.061165 47 H 4.487547 8.573830 6.703903 3.866605 2.511859 48 H 3.169497 7.583620 5.752459 3.683028 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926385 10.234424 7.432142 5.485981 42 H 11.039989 12.288494 13.995234 11.657797 9.532403 43 H 9.621750 11.153638 13.138336 11.556385 9.225890 44 H 5.560153 6.821095 8.793615 8.039183 5.806141 45 H 4.832510 5.591481 7.306735 6.366948 4.284140 46 H 5.849701 6.833034 8.404944 6.367745 4.052714 47 H 5.452449 6.920025 8.816346 7.554666 5.195013 48 H 6.739088 8.085733 9.890800 8.069283 5.696022 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632111 6.216053 4.705942 0.000000 45 H 4.472212 7.182798 6.133118 1.771177 0.000000 46 H 3.471086 6.488720 6.182405 4.678389 4.365541 47 H 4.830412 6.896400 6.073999 4.789835 4.920345 48 H 3.436945 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8172167490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000006 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 543. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 1276 226. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 543. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2924 2752. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 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 0.000000810 0.000000523 0.000001957 2 9 -0.000001040 0.000000721 0.000001469 3 9 -0.000003040 0.000000050 -0.000001202 4 8 -0.000000648 -0.000000062 -0.000000619 5 7 0.000000601 -0.000000209 -0.000000158 6 7 0.000000293 -0.000000351 -0.000000941 7 7 0.000000203 -0.000000187 -0.000000575 8 7 0.000000385 0.000000100 0.000000314 9 7 0.000002988 -0.000001164 -0.000002368 10 6 0.000000128 -0.000000467 -0.000001390 11 6 -0.000000086 -0.000000121 -0.000000397 12 6 0.000000176 -0.000000015 0.000000256 13 6 -0.000000520 0.000000265 0.000000351 14 6 -0.000000749 0.000000194 0.000000896 15 6 -0.000001479 0.000000603 0.000000870 16 6 0.000000144 0.000000216 0.000000998 17 6 0.000001302 0.000000158 0.000001445 18 6 0.000001036 0.000000151 0.000000618 19 6 0.000002764 -0.000000912 -0.000001725 20 6 0.000001522 -0.000000207 -0.000000023 21 6 0.000002278 -0.000000261 0.000000195 22 6 0.000002711 -0.000000537 -0.000000419 23 6 0.000002295 -0.000000738 -0.000001190 24 6 0.000001590 -0.000000689 -0.000001390 25 6 0.000001185 -0.000000422 -0.000000823 26 6 -0.000001436 0.000000253 0.000000400 27 6 -0.000001827 0.000000133 -0.000000512 28 6 -0.000002723 0.000000270 -0.000000468 29 6 -0.000002691 0.000000425 0.000000091 30 6 -0.000002200 0.000000581 0.000000811 31 6 -0.000001459 0.000000468 0.000000682 32 1 0.000000313 -0.000000702 -0.000001864 33 1 -0.000000196 0.000000287 0.000000581 34 1 -0.000000392 0.000000031 -0.000000533 35 1 -0.000000620 0.000000532 0.000001518 36 1 0.000001837 0.000000291 0.000001682 37 1 0.000002613 -0.000000155 0.000000750 38 1 0.000003277 -0.000000555 -0.000000292 39 1 0.000001265 -0.000000820 -0.000001997 40 1 0.000000590 -0.000000406 -0.000000920 41 1 -0.000001808 -0.000000099 -0.000000997 42 1 -0.000003313 0.000000467 0.000000098 43 1 -0.000002278 0.000000718 0.000001296 44 1 0.000000378 0.000000234 0.000000909 45 1 0.000000717 -0.000000011 0.000000234 46 1 -0.000001424 0.000000288 0.000000286 47 1 -0.000001447 0.000000628 0.000001301 48 1 -0.000002023 0.000000501 0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000061 Search for a local minimum. Step number 109 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 109 DE= 3.77D-11 DEPred=-8.34D-12 R=-4.53D+00 Trust test=-4.53D+00 RLast= 6.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 ITU= 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 1 Eigenvalues --- 0.00173 0.00229 0.00302 0.00358 0.00570 Eigenvalues --- 0.00791 0.00841 0.00962 0.01250 0.01605 Eigenvalues --- 0.01700 0.01826 0.01935 0.02004 0.02045 Eigenvalues --- 0.02072 0.02113 0.02122 0.02128 0.02149 Eigenvalues --- 0.02174 0.02187 0.02208 0.02217 0.02228 Eigenvalues --- 0.02237 0.02244 0.02261 0.02289 0.02382 Eigenvalues --- 0.02446 0.02531 0.03642 0.04569 0.04631 Eigenvalues --- 0.04963 0.05112 0.05393 0.05544 0.05593 Eigenvalues --- 0.05628 0.05946 0.06482 0.07006 0.07265 Eigenvalues --- 0.08325 0.08373 0.09018 0.09476 0.12415 Eigenvalues --- 0.14565 0.15269 0.15635 0.15688 0.15926 Eigenvalues --- 0.15986 0.15996 0.16002 0.16011 0.16037 Eigenvalues --- 0.16062 0.16071 0.16136 0.16461 0.18371 Eigenvalues --- 0.18398 0.19403 0.20207 0.22038 0.22272 Eigenvalues --- 0.22875 0.22961 0.23614 0.23787 0.23855 Eigenvalues --- 0.24198 0.24553 0.24894 0.24973 0.25199 Eigenvalues --- 0.25248 0.25465 0.25805 0.26391 0.26964 Eigenvalues --- 0.29142 0.29726 0.29962 0.30917 0.32679 Eigenvalues --- 0.33535 0.33616 0.34452 0.34518 0.34543 Eigenvalues --- 0.34653 0.34853 0.35190 0.35279 0.35393 Eigenvalues --- 0.35431 0.35472 0.35495 0.35520 0.35631 Eigenvalues --- 0.35800 0.35957 0.36421 0.36937 0.37491 Eigenvalues --- 0.38967 0.41394 0.41630 0.41997 0.42327 Eigenvalues --- 0.43228 0.45133 0.45381 0.45954 0.46085 Eigenvalues --- 0.46430 0.46702 0.46916 0.47116 0.47686 Eigenvalues --- 0.48006 0.48710 0.49176 0.50767 0.51907 Eigenvalues --- 0.52262 0.53369 0.54430 0.55570 0.58531 Eigenvalues --- 0.62749 0.67344 1.23379 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-4.59040843D-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= 1.73460331D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002008 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 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-3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11499 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000096 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.429410D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890931 8.120036 6.735564 2 9 0 -1.792290 10.948075 2.995951 3 9 0 2.395534 9.331944 -0.055779 4 8 0 1.184356 8.321257 4.471352 5 7 0 1.088263 11.290213 4.951494 6 7 0 2.380361 11.058402 5.302349 7 7 0 2.202688 12.983957 4.100521 8 7 0 -0.465263 7.306581 6.529042 9 7 0 3.545373 3.962403 12.095253 10 6 0 2.996093 12.105569 4.768835 11 6 0 1.008432 12.429720 4.233430 12 6 0 0.044442 10.326074 5.219835 13 6 0 0.057019 9.133086 4.227818 14 6 0 -1.258199 8.307037 4.409635 15 6 0 -1.273060 7.083620 3.494301 16 6 0 -1.414262 7.885437 5.841032 17 6 0 -2.157948 7.390880 8.100522 18 6 0 -0.863408 7.021894 7.818245 19 6 0 2.793427 4.484338 11.367638 20 6 0 0.071502 6.373065 8.738635 21 6 0 -0.238781 6.213855 10.098963 22 6 0 0.646696 5.595309 10.963372 23 6 0 1.877535 5.119700 10.482014 24 6 0 2.200571 5.275804 9.125389 25 6 0 1.305195 5.895253 8.269618 26 6 0 0.174635 9.632802 2.797731 27 6 0 1.247079 9.243678 1.993660 28 6 0 1.349120 9.725639 0.697483 29 6 0 0.418740 10.595250 0.149050 30 6 0 -0.651660 10.995790 0.941798 31 6 0 -0.751203 10.512507 2.236058 32 1 0 4.063587 12.240945 4.877325 33 1 0 0.069816 12.810138 3.853151 34 1 0 1.018964 7.872690 5.320253 35 1 0 -2.098636 8.958668 4.150993 36 1 0 -2.715102 7.262410 9.017288 37 1 0 -1.179713 6.586933 10.490853 38 1 0 0.397441 5.479947 12.012697 39 1 0 3.150578 4.908581 8.751949 40 1 0 1.553081 6.010487 7.220108 41 1 0 1.996144 8.568484 2.387282 42 1 0 0.533564 10.950596 -0.868308 43 1 0 -1.405626 11.680481 0.570734 44 1 0 -0.909611 10.855338 5.177132 45 1 0 0.183251 9.948512 6.235614 46 1 0 -0.412628 6.443317 3.702532 47 1 0 -2.183890 6.499851 3.644639 48 1 0 -1.230634 7.386451 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815550 0.000000 3 F 8.691247 5.427965 0.000000 4 O 4.666381 4.235257 4.794096 0.000000 5 N 5.391374 3.498398 5.533223 3.009064 0.000000 6 N 6.202792 4.768927 5.629425 3.100475 1.358807 7 N 7.519716 4.617872 5.536173 4.786991 2.198833 8 N 2.566753 5.244445 7.459633 2.825756 4.557568 9 N 9.350839 12.652571 13.334230 9.093837 10.524614 10 C 7.376283 5.235602 5.597371 4.206174 2.082784 11 C 6.327645 3.401569 5.469696 4.119105 1.349246 12 C 3.972462 2.950615 5.860719 2.424649 1.446074 13 C 4.000684 2.869080 4.884403 1.410413 2.498072 14 C 2.847934 3.042833 5.860044 2.443376 3.833906 15 C 3.767950 3.930898 5.578226 2.919807 5.039314 16 C 1.742348 4.197277 7.167935 2.969642 4.318148 17 C 1.712320 6.232494 9.540816 5.020704 5.971521 18 C 2.547344 6.287466 8.829342 4.133204 5.499621 19 C 8.184517 11.527958 12.415798 8.054180 9.507598 20 C 3.979975 7.575146 9.565448 4.821161 6.289243 21 C 4.688269 8.676347 10.944444 6.175473 7.350299 22 C 6.063283 9.903562 11.766161 7.061599 8.292743 23 C 6.765808 10.172448 11.360299 6.845328 8.323751 24 C 6.302722 9.256760 10.039130 5.653985 7.404847 25 C 4.991037 7.933283 9.072591 4.508539 6.337397 26 C 5.214661 2.374453 3.628419 2.353868 2.867127 27 C 6.393071 3.625923 2.350944 2.644571 3.600321 28 C 7.550789 4.079922 1.348103 4.030078 4.540104 29 C 7.775782 3.621876 2.354912 4.943634 4.898439 30 C 6.844854 2.350077 3.612330 4.793937 4.380830 31 C 5.527017 1.360522 4.067947 3.680286 3.370764 32 H 8.294592 6.285092 5.964915 4.880445 3.124412 33 H 6.250711 2.769388 5.725952 4.666308 2.133955 34 H 4.165520 4.771113 5.738126 0.974269 3.438059 35 H 2.830379 2.320712 6.167157 3.359607 4.029047 36 H 2.443911 7.119846 10.617067 6.082143 6.871642 37 H 4.402370 8.693006 11.469477 6.695602 7.612427 38 H 6.755116 10.770193 12.824912 8.097170 9.170443 39 H 7.132956 9.697367 9.884953 5.816862 7.708555 40 H 4.943098 7.308541 8.042408 3.609886 5.765256 41 H 6.556842 4.514993 2.590545 2.250216 3.848018 42 H 8.806708 4.510222 2.597532 5.987397 5.856033 43 H 7.272416 2.562735 4.511868 5.762570 5.055971 44 H 3.719707 2.354840 6.374015 3.362200 2.057068 45 H 3.611630 3.923940 6.697460 2.600536 2.065955 46 H 4.260593 4.763986 5.509522 2.582267 5.225416 47 H 3.560719 4.512298 6.533372 3.917404 5.946630 48 H 4.658805 3.647502 4.815337 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866057 6.726683 0.000000 9 N 9.892118 12.128767 7.632263 0.000000 10 C 1.326771 1.359301 6.173297 10.967646 0.000000 11 C 2.214789 1.323288 5.804151 11.829615 2.083874 12 C 2.449414 3.602114 3.330340 10.001210 3.475952 13 C 3.203027 4.410136 2.984047 10.039977 4.215034 14 C 4.648233 5.826394 2.474176 10.050815 5.714619 15 C 5.693455 6.874758 3.148318 10.340971 6.713426 16 C 4.975646 6.488960 1.307299 8.894013 6.197609 17 C 6.471224 8.142338 2.311242 7.761457 7.739029 18 C 5.757184 7.666069 1.378989 6.862262 7.073783 19 C 8.954142 11.198369 6.480442 1.169301 10.083076 20 C 6.252301 8.352122 2.458021 5.398700 7.561358 21 C 7.303222 9.368904 3.740278 4.834670 8.578285 22 C 8.055939 10.203526 4.881412 3.514238 9.288457 23 C 7.896198 10.132902 5.088923 2.592984 9.093621 24 C 6.934436 9.201355 4.239310 3.514770 8.139909 25 C 6.051345 8.272641 2.855866 4.836300 7.326844 26 C 3.629143 4.128014 4.443361 11.399966 4.237977 27 C 3.940175 4.397924 5.220551 11.628251 4.353283 28 C 4.903520 4.788097 6.568935 12.959459 4.995247 29 C 5.533441 4.950001 7.231951 14.017214 5.501475 30 C 5.311448 4.698685 6.697933 13.837745 5.402215 31 C 4.416655 4.278990 5.365579 12.592385 4.795314 32 H 2.100548 2.149055 6.898304 10.995512 1.081499 33 H 3.241509 2.154194 6.142951 12.581501 3.146108 34 H 3.464460 5.386464 1.996141 8.220323 4.704292 35 H 5.078968 5.891254 3.324517 10.951200 6.020048 36 H 7.360304 9.005296 3.354861 7.717349 8.609489 37 H 7.719374 9.653957 4.089532 5.638147 8.979654 38 H 8.948738 11.053127 5.843913 3.495602 10.155068 39 H 7.093184 9.367281 4.875040 3.496971 8.227132 40 H 5.462934 7.667013 2.496226 5.650745 6.726147 41 H 3.852912 4.740701 4.980473 10.856372 4.379802 42 H 6.441994 5.622258 8.306461 15.031958 6.259025 43 H 6.091705 5.213288 7.450954 14.727378 6.097531 44 H 3.298611 3.921290 3.823452 10.734051 4.121202 45 H 2.632514 4.225005 2.736141 9.026225 3.836198 46 H 5.626652 7.055369 2.955868 9.605128 6.694586 47 H 6.660389 7.841780 3.453154 10.520265 7.714927 48 H 5.889609 6.772062 4.155999 11.298828 6.748032 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431182 1.551604 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859378 3.902152 2.550974 1.528008 0.000000 16 C 5.394844 2.910398 2.514708 1.500333 2.483947 17 C 7.097202 4.665217 4.789489 3.907882 4.700501 18 C 6.752723 4.300411 4.265617 3.664161 4.343744 19 C 10.826459 8.915059 8.948509 8.913052 9.234826 20 C 7.606430 5.292350 5.288232 4.924286 5.460382 21 C 8.636955 6.387210 6.563517 6.147282 6.741497 22 C 9.598549 7.465324 7.630942 7.343947 7.854142 23 C 9.655907 7.626079 7.650916 7.540937 7.912734 24 C 8.748199 6.738507 6.592394 6.587094 6.858824 25 C 7.686231 5.524749 5.327069 5.223711 5.555472 26 C 3.252568 2.522729 1.519439 2.531581 3.013198 27 C 3.901844 3.609172 2.533759 3.604255 3.642647 28 C 4.464419 4.744931 3.805772 4.752959 4.655995 29 C 4.516102 5.091701 4.348001 5.118655 5.136579 30 C 3.955616 4.385735 3.843151 4.429805 4.712376 31 C 3.280475 3.093660 2.554042 3.137767 3.689550 32 H 3.127972 4.465150 5.112067 6.634439 7.549210 33 H 1.081818 2.835321 3.696113 4.727708 5.892801 34 H 4.684850 2.641755 1.925449 2.490654 3.034816 35 H 4.659277 2.757717 2.164063 1.094464 2.151424 36 H 7.965620 5.605513 5.841500 4.944116 5.710940 37 H 8.836372 6.577489 6.872991 6.320295 7.014781 38 H 10.449386 8.351799 8.606141 8.278897 8.827537 39 H 9.031795 7.174478 6.919849 7.059922 7.207095 40 H 7.100947 4.990128 4.576312 4.590882 4.797950 41 H 4.392377 3.862851 2.732500 3.840446 3.757395 42 H 5.333014 6.139605 5.431476 6.168914 6.103258 43 H 4.450211 5.054825 4.690715 5.112633 5.449399 44 H 2.654833 1.091861 2.191283 2.684102 4.146067 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175620 4.193677 2.780531 2.165280 1.092562 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800586 4.238800 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010374 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753254 10.334798 6.777230 27 C 4.871327 7.233315 6.581510 10.626099 7.424088 28 C 6.121986 8.517958 7.931631 11.975369 8.805236 29 C 6.565184 8.951716 8.557414 12.993810 9.577494 30 C 5.853063 8.155465 7.944948 12.765804 9.093031 31 C 4.509654 6.790834 6.584663 11.501694 7.752118 32 H 7.064419 8.521715 7.756467 10.193253 8.079509 33 H 5.514240 7.236812 7.077899 11.541426 8.081081 34 H 2.488365 4.249095 3.241472 7.155453 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048444 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771261 4.056150 2.687030 4.590163 2.152315 41 H 4.901613 7.161310 6.329640 9.897611 6.990264 42 H 7.629185 10.017771 9.635478 14.022761 10.651790 43 H 6.494495 8.698527 8.632662 13.637802 9.852166 44 H 3.084761 4.701811 4.655417 9.624162 5.808412 45 H 2.638944 3.937077 3.487881 7.937750 4.365939 46 H 2.766977 4.825592 4.180556 8.536407 5.059807 47 H 2.708563 4.544172 4.408535 9.406417 5.572401 48 H 3.437494 5.731135 5.398195 10.209331 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072676 9.121506 9.072825 7.945257 6.722275 27 C 8.779724 9.701896 9.458162 8.216736 7.113578 28 C 10.160801 11.087898 10.827324 9.568470 8.485931 29 C 10.891728 11.916415 11.784731 10.585183 9.424405 30 C 10.338812 11.457873 11.486556 10.383864 9.140115 31 C 8.975871 10.114295 10.197471 9.143245 7.870938 32 H 9.060998 9.637405 9.322204 8.368397 7.706114 33 H 9.089354 10.146023 10.312735 9.439429 8.297408 34 H 5.212458 6.096707 5.912687 4.755952 3.562434 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367150 9.176606 8.799595 7.502375 6.498112 42 H 11.971393 12.987707 12.831033 11.612759 10.471562 43 H 11.046840 12.216720 12.331117 11.278594 10.004510 44 H 6.798367 7.973115 8.295028 7.509539 6.250702 45 H 5.389920 6.443357 6.649807 5.852742 4.671706 46 H 6.402906 7.386547 7.277238 6.131825 4.910150 47 H 6.747113 7.899004 8.071535 7.124634 5.824919 48 H 7.806620 8.904874 8.910328 7.801079 6.525439 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393996 1.385128 32 H 5.123580 5.023132 5.582668 6.192723 6.266765 33 H 3.349681 4.190858 4.594452 4.329878 3.505476 34 H 3.189671 3.605256 4.991235 5.874857 5.631661 35 H 2.730116 3.991130 4.939837 5.003112 4.067252 36 H 7.256186 8.303955 9.581469 9.978700 9.132878 37 H 8.384253 9.227670 10.590399 11.206005 10.530969 38 H 10.109968 10.736325 12.122940 12.919478 12.413297 39 H 8.162549 8.251718 9.556344 10.668224 10.607053 40 H 5.880365 6.153286 7.509234 8.503332 8.314523 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886474 4.169323 5.142503 5.207089 4.245506 45 H 3.452359 4.429751 5.663905 6.125356 5.460619 46 H 3.366950 3.676533 4.786200 5.527835 5.329521 47 H 4.011891 4.693172 5.619038 5.980394 5.465029 48 H 2.673081 3.129214 3.896207 4.276423 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757256 0.000000 33 H 2.927143 4.162106 0.000000 34 H 4.428813 5.342992 5.237525 0.000000 35 H 2.810154 7.019536 4.429979 3.502277 0.000000 36 H 7.772073 9.374206 8.074737 5.289968 5.190198 37 H 9.150705 9.537910 9.184154 5.763892 6.831059 38 H 11.055710 10.491199 10.973479 7.134446 8.951999 39 H 9.438470 8.343252 9.794076 5.010614 8.070083 40 H 7.100610 7.114062 7.731218 2.713398 5.607698 41 H 3.368978 4.895059 4.883763 3.168806 4.475505 42 H 3.388161 6.865738 5.095599 6.928738 6.007465 43 H 2.136758 6.983777 3.771911 6.552544 4.550470 44 H 2.965222 5.171314 2.556061 3.554725 2.462539 45 H 4.145811 4.707144 3.725306 2.417713 3.245373 46 H 4.338604 7.418162 6.386849 2.590287 3.061165 47 H 4.487549 8.573834 6.703908 3.866606 2.511860 48 H 3.169496 7.583637 5.752452 3.683033 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797349 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926392 10.234429 7.432132 5.485970 42 H 11.039998 12.288507 13.995243 11.657789 9.532395 43 H 9.621765 11.153655 13.138348 11.556379 9.225885 44 H 5.560192 6.821134 8.793644 8.039177 5.806134 45 H 4.832526 5.591506 7.306753 6.366936 4.284123 46 H 5.849695 6.833033 8.404948 6.367767 4.052739 47 H 5.452434 6.920014 8.816341 7.554687 5.195036 48 H 6.739081 8.085731 9.890803 8.069301 5.696041 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632103 6.216041 4.705932 0.000000 45 H 4.472216 7.182799 6.133116 1.771176 0.000000 46 H 3.471081 6.488715 6.182401 4.678393 4.365543 47 H 4.830411 6.896403 6.074003 4.789842 4.920342 48 H 3.436950 5.176189 4.688480 4.427334 4.788808 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8164963458 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000000 -0.000005 0.000006 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1851. Iteration 1 A*A^-1 deviation from orthogonality is 3.37D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1851. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2646 143. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.47D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000562 0.000000516 0.000001804 2 9 -0.000001005 0.000000507 0.000001499 3 9 -0.000003233 0.000000096 -0.000001076 4 8 -0.000000646 -0.000000139 -0.000000381 5 7 -0.000000138 -0.000000089 -0.000000215 6 7 0.000000449 -0.000000387 -0.000001108 7 7 -0.000000101 -0.000000377 -0.000000877 8 7 0.000000458 0.000000035 0.000000426 9 7 0.000003137 -0.000001170 -0.000002196 10 6 0.000000523 -0.000000373 -0.000001157 11 6 0.000000118 0.000000129 0.000000211 12 6 0.000000195 0.000000212 0.000000389 13 6 -0.000000638 0.000000071 0.000000109 14 6 -0.000000600 0.000000569 0.000000909 15 6 -0.000001425 0.000000354 0.000000804 16 6 0.000000035 0.000000397 0.000000984 17 6 0.000001393 0.000000346 0.000001345 18 6 0.000001162 -0.000000057 0.000000520 19 6 0.000002650 -0.000001039 -0.000001875 20 6 0.000001529 -0.000000244 -0.000000022 21 6 0.000002336 -0.000000294 0.000000129 22 6 0.000002658 -0.000000485 -0.000000445 23 6 0.000002375 -0.000000688 -0.000001202 24 6 0.000001489 -0.000000624 -0.000001386 25 6 0.000001159 -0.000000446 -0.000000777 26 6 -0.000001332 0.000000276 -0.000000022 27 6 -0.000002026 0.000000072 -0.000000467 28 6 -0.000002391 0.000000101 -0.000000578 29 6 -0.000002833 0.000000449 0.000000165 30 6 -0.000002211 0.000000554 0.000000765 31 6 -0.000001501 0.000000438 0.000000868 32 1 0.000000431 -0.000000645 -0.000001936 33 1 -0.000000079 0.000000064 0.000000479 34 1 -0.000000006 -0.000000248 -0.000000398 35 1 -0.000000763 0.000000658 0.000001425 36 1 0.000001886 0.000000289 0.000001723 37 1 0.000002610 -0.000000097 0.000000723 38 1 0.000003319 -0.000000562 -0.000000283 39 1 0.000001255 -0.000000816 -0.000001948 40 1 0.000000530 -0.000000353 -0.000000947 41 1 -0.000001816 -0.000000020 -0.000000968 42 1 -0.000003255 0.000000504 0.000000068 43 1 -0.000002306 0.000000766 0.000001298 44 1 0.000000208 0.000000282 0.000000975 45 1 0.000000757 -0.000000075 0.000000185 46 1 -0.000001455 0.000000304 0.000000258 47 1 -0.000001475 0.000000641 0.000001346 48 1 -0.000001991 0.000000596 0.000000858 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000430 RMS 0.000000070 Search for a local minimum. Step number 110 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 110 DE= -5.64D-11 DEPred=-8.43D-12 R= 6.69D+00 Trust test= 6.69D+00 RLast= 6.76D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 ITU= 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 1 Eigenvalues --- 0.00162 0.00244 0.00319 0.00357 0.00574 Eigenvalues --- 0.00783 0.00840 0.00961 0.01253 0.01608 Eigenvalues --- 0.01701 0.01826 0.01933 0.01961 0.02045 Eigenvalues --- 0.02055 0.02113 0.02121 0.02128 0.02146 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02236 0.02244 0.02261 0.02289 0.02367 Eigenvalues --- 0.02443 0.02528 0.03628 0.04560 0.04615 Eigenvalues --- 0.04956 0.05114 0.05389 0.05526 0.05583 Eigenvalues --- 0.05623 0.05954 0.06457 0.07006 0.07265 Eigenvalues --- 0.08319 0.08397 0.09029 0.09464 0.12464 Eigenvalues --- 0.14561 0.15169 0.15624 0.15692 0.15927 Eigenvalues --- 0.15986 0.15996 0.16002 0.16012 0.16037 Eigenvalues --- 0.16057 0.16070 0.16134 0.16448 0.18201 Eigenvalues --- 0.18662 0.19444 0.20225 0.22038 0.22248 Eigenvalues --- 0.22870 0.22943 0.23554 0.23790 0.23862 Eigenvalues --- 0.24140 0.24555 0.24894 0.24973 0.25207 Eigenvalues --- 0.25255 0.25476 0.25803 0.26401 0.26960 Eigenvalues --- 0.29152 0.29724 0.29972 0.30897 0.32685 Eigenvalues --- 0.33534 0.33618 0.34452 0.34518 0.34543 Eigenvalues --- 0.34653 0.34850 0.35176 0.35279 0.35393 Eigenvalues --- 0.35429 0.35471 0.35495 0.35520 0.35628 Eigenvalues --- 0.35805 0.35957 0.36419 0.36933 0.37537 Eigenvalues --- 0.38966 0.41440 0.41690 0.42013 0.42331 Eigenvalues --- 0.43207 0.45125 0.45345 0.45951 0.46033 Eigenvalues --- 0.46426 0.46701 0.46917 0.47116 0.47688 Eigenvalues --- 0.48006 0.48720 0.49125 0.50752 0.51912 Eigenvalues --- 0.52259 0.53373 0.54421 0.55530 0.58519 Eigenvalues --- 0.62742 0.67338 1.23403 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-6.23017412D-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= 1.62305851D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002336 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55992 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92784 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88872 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 A51 2.11125 0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10104 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05463 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00001 0.00001 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95884 D8 0.01022 -0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00001 -0.00001 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01254 D11 -3.13623 -0.00000 0.00000 -0.00001 -0.00001 -3.13624 D12 -3.03453 0.00000 0.00000 0.00001 0.00001 -3.03452 D13 0.12498 -0.00000 0.00000 -0.00000 -0.00000 0.12497 D14 -1.34262 0.00000 0.00000 0.00002 0.00002 -1.34260 D15 2.80388 0.00000 0.00000 0.00002 0.00002 2.80390 D16 0.76578 0.00000 0.00000 0.00002 0.00002 0.76580 D17 1.66665 0.00000 0.00000 0.00001 0.00001 1.66666 D18 -0.47004 -0.00000 0.00000 0.00001 0.00001 -0.47002 D19 -2.50814 -0.00000 0.00000 0.00001 0.00001 -2.50813 D20 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D21 3.12650 0.00000 0.00000 0.00000 0.00000 3.12651 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13341 D24 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D25 3.13129 0.00000 0.00000 0.00001 0.00001 3.13130 D26 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D27 3.14131 -0.00000 0.00000 -0.00001 -0.00001 3.14131 D28 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D29 -3.13980 0.00000 0.00000 0.00000 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-0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11499 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000111 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.251286D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890919 8.120063 6.735567 2 9 0 -1.792281 10.948067 2.995959 3 9 0 2.395540 9.331943 -0.055779 4 8 0 1.184366 8.321253 4.471356 5 7 0 1.088251 11.290222 4.951495 6 7 0 2.380361 11.058418 5.302316 7 7 0 2.202643 12.983986 4.100517 8 7 0 -0.465263 7.306572 6.529039 9 7 0 3.545357 3.962379 12.095252 10 6 0 2.996072 12.105597 4.768802 11 6 0 1.008394 12.429738 4.233449 12 6 0 0.044447 10.326068 5.219842 13 6 0 0.057029 9.133082 4.227820 14 6 0 -1.258190 8.307033 4.409633 15 6 0 -1.273046 7.083613 3.494302 16 6 0 -1.414257 7.885438 5.841029 17 6 0 -2.157939 7.390908 8.100527 18 6 0 -0.863406 7.021899 7.818245 19 6 0 2.793414 4.484317 11.367635 20 6 0 0.071500 6.373063 8.738634 21 6 0 -0.238775 6.213873 10.098966 22 6 0 0.646699 5.595321 10.963375 23 6 0 1.877525 5.119686 10.482012 24 6 0 2.200553 5.275771 9.125383 25 6 0 1.305181 5.895226 8.269613 26 6 0 0.174647 9.632799 2.797734 27 6 0 1.247089 9.243676 1.993661 28 6 0 1.349128 9.725637 0.697485 29 6 0 0.418747 10.595249 0.149054 30 6 0 -0.651653 10.995787 0.941804 31 6 0 -0.751193 10.512504 2.236063 32 1 0 4.063567 12.240981 4.877267 33 1 0 0.069766 12.810150 3.853192 34 1 0 1.018975 7.872681 5.320255 35 1 0 -2.098625 8.958664 4.150984 36 1 0 -2.715090 7.262450 9.017296 37 1 0 -1.179697 6.586972 10.490860 38 1 0 0.397450 5.479974 12.012703 39 1 0 3.150551 4.908529 8.751939 40 1 0 1.553060 6.010446 7.220099 41 1 0 1.996156 8.568483 2.387283 42 1 0 0.533570 10.950596 -0.868303 43 1 0 -1.405619 11.680478 0.570741 44 1 0 -0.909613 10.855320 5.177151 45 1 0 0.183271 9.948502 6.235617 46 1 0 -0.412616 6.443310 3.702540 47 1 0 -2.183877 6.499846 3.644636 48 1 0 -1.230612 7.386441 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815525 0.000000 3 F 8.691241 5.427965 0.000000 4 O 4.666377 4.235254 4.794099 0.000000 5 N 5.391346 3.498379 5.533231 3.009077 0.000000 6 N 6.202784 4.768899 5.629398 3.100478 1.358807 7 N 7.519681 4.617838 5.536192 4.787012 2.198833 8 N 2.566754 5.244436 7.459634 2.825759 4.557578 9 N 9.350839 12.652562 13.334235 9.093835 10.524633 10 C 7.376266 5.235567 5.597354 4.206187 2.082785 11 C 6.327601 3.401546 5.469733 4.119128 1.349246 12 C 3.972437 2.950611 5.860725 2.424650 1.446074 13 C 4.000675 2.869076 4.884404 1.410413 2.498075 14 C 2.847935 3.042825 5.860041 2.443377 3.833903 15 C 3.767963 3.930897 5.578224 2.919805 5.039315 16 C 1.742348 4.197264 7.167934 2.969643 4.318145 17 C 1.712321 6.232471 9.540813 5.020700 5.971499 18 C 2.547344 6.287451 8.829342 4.133202 5.499618 19 C 8.184518 11.527949 12.415803 8.054177 9.507616 20 C 3.979976 7.575134 9.565450 4.821159 6.289249 21 C 4.688270 8.676329 10.944443 6.175466 7.350291 22 C 6.063284 9.903546 11.766160 7.061593 8.292741 23 C 6.765809 10.172438 11.360303 6.845325 8.323766 24 C 6.302722 9.256755 10.039138 5.653987 7.404875 25 C 4.991036 7.933277 9.072599 4.508542 6.337424 26 C 5.214651 2.374453 3.628418 2.353869 2.867126 27 C 6.393065 3.625923 2.350944 2.644574 3.600328 28 C 7.550781 4.079922 1.348103 4.030080 4.540108 29 C 7.775769 3.621877 2.354912 4.943635 4.898435 30 C 6.844837 2.350077 3.612330 4.793938 4.380820 31 C 5.527000 1.360522 4.067947 3.680286 3.370753 32 H 8.294583 6.285054 5.964877 4.880453 3.124413 33 H 6.250652 2.769372 5.726010 4.666332 2.133954 34 H 4.165522 4.771112 5.738128 0.974269 3.438077 35 H 2.830380 2.320701 6.167148 3.359607 4.029040 36 H 2.443912 7.119821 10.617063 6.082137 6.871615 37 H 4.402371 8.692982 11.469471 6.695592 7.612405 38 H 6.755117 10.770174 12.824909 8.097161 9.170434 39 H 7.132956 9.697366 9.884965 5.816868 7.708596 40 H 4.943096 7.308540 8.042419 3.609896 5.765296 41 H 6.556840 4.514992 2.590546 2.250219 3.848030 42 H 8.806696 4.510223 2.597531 5.987399 5.856028 43 H 7.272397 2.562736 4.511869 5.762571 5.055957 44 H 3.719659 2.354846 6.374031 3.362200 2.057067 45 H 3.611617 3.923942 6.697458 2.600528 2.065956 46 H 4.260603 4.763986 5.509528 2.582267 5.225423 47 H 3.560740 4.512293 6.533368 3.917404 5.946629 48 H 4.658816 3.647506 4.815329 3.288234 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866083 6.726698 0.000000 9 N 9.892166 12.128811 7.632262 0.000000 10 C 1.326771 1.359301 6.173322 10.967707 0.000000 11 C 2.214789 1.323288 5.804156 11.829636 2.083874 12 C 2.449415 3.602114 3.330339 10.001208 3.475953 13 C 3.203019 4.410139 2.984047 10.039974 4.215030 14 C 4.648231 5.826388 2.474174 10.050812 5.714615 15 C 5.693450 6.874759 3.148310 10.340959 6.713422 16 C 4.975655 6.488955 1.307299 8.894012 6.197613 17 C 6.471227 8.142314 2.311242 7.761457 7.739025 18 C 5.757205 7.666070 1.378988 6.862262 7.073801 19 C 8.954189 11.198410 6.480441 1.169301 10.083133 20 C 6.252333 8.352137 2.458020 5.398700 7.561391 21 C 7.303242 9.368903 3.740277 4.834670 8.578305 22 C 8.055967 10.203536 4.881411 3.514238 9.288487 23 C 7.896241 10.132936 5.088922 2.592984 9.093672 24 C 6.934492 9.201405 4.239308 3.514771 8.139974 25 C 6.051397 8.272684 2.855865 4.836300 7.326902 26 C 3.629118 4.128010 4.443360 11.399964 4.237956 27 C 3.940151 4.397937 5.220552 11.628253 4.353268 28 C 4.903490 4.788105 6.568935 12.959462 4.995223 29 C 5.533405 4.949991 7.231948 14.017214 5.501439 30 C 5.311412 4.698660 6.697928 13.837743 5.402174 31 C 4.416623 4.278967 5.365575 12.592382 4.795279 32 H 2.100549 2.149055 6.898336 10.995594 1.081499 33 H 3.241508 2.154194 6.142945 12.581507 3.146108 34 H 3.464479 5.386490 1.996146 8.220319 4.704317 35 H 5.078961 5.891237 3.324518 10.951200 6.020035 36 H 7.360304 9.005264 3.354861 7.717349 8.609480 37 H 7.719380 9.653936 4.089531 5.638146 8.979656 38 H 8.948758 11.053127 5.843913 3.495601 10.155089 39 H 7.093252 9.367351 4.875039 3.496972 8.227213 40 H 5.462997 7.667073 2.496224 5.650747 6.726218 41 H 3.852895 4.740724 4.980476 10.856375 4.379798 42 H 6.441956 5.622246 8.306458 15.031959 6.258985 43 H 6.091667 5.213253 7.450949 14.727375 6.097485 44 H 3.298613 3.921288 3.823435 10.734035 4.121203 45 H 2.632522 4.225007 2.736144 9.026218 3.836204 46 H 5.626653 7.055381 2.955857 9.605112 6.694592 47 H 6.660386 7.841776 3.453147 10.520255 7.714924 48 H 5.889594 6.772059 4.155991 11.298814 6.748019 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431191 1.551606 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859383 3.902152 2.550975 1.528008 0.000000 16 C 5.394833 2.910390 2.514705 1.500332 2.483947 17 C 7.097166 4.665192 4.789479 3.907881 4.700508 18 C 6.752712 4.300399 4.265612 3.664159 4.343742 19 C 10.826478 8.915056 8.948507 8.913049 9.234815 20 C 7.606430 5.292341 5.288228 4.924284 5.460376 21 C 8.636939 6.387192 6.563508 6.147280 6.741495 22 C 9.598541 7.465309 7.630934 7.343944 7.854138 23 C 9.655920 7.626075 7.650913 7.540934 7.912724 24 C 8.748229 6.738512 6.592395 6.587090 6.858809 25 C 7.686257 5.524754 5.327071 5.223708 5.555458 26 C 3.252581 2.522732 1.519439 2.531579 3.013199 27 C 3.901874 3.609177 2.533760 3.604252 3.642646 28 C 4.464449 4.744936 3.805773 4.752955 4.655993 29 C 4.516118 5.091704 4.348000 5.118650 5.136578 30 C 3.955616 4.385737 3.843150 4.429799 4.712376 31 C 3.280471 3.093661 2.554040 3.137762 3.689551 32 H 3.127973 4.465151 5.112060 6.634435 7.549204 33 H 1.081818 2.835319 3.696124 4.727700 5.892807 34 H 4.684873 2.641760 1.925452 2.490657 3.034813 35 H 4.659263 2.757718 2.164063 1.094464 2.151425 36 H 7.965576 5.605485 5.841489 4.944116 5.710949 37 H 8.836337 6.577461 6.872979 6.320292 7.014784 38 H 10.449368 8.351779 8.606131 8.278895 8.827535 39 H 9.031842 7.174491 6.919854 7.059919 7.207076 40 H 7.100989 4.990143 4.576319 4.590877 4.797929 41 H 4.392413 3.862856 2.732501 3.840445 3.757394 42 H 5.333029 6.139608 5.431475 6.168909 6.103257 43 H 4.450200 5.054825 4.690714 5.112627 5.449399 44 H 2.654830 1.091862 2.191285 2.684093 4.146062 45 H 3.293333 1.092533 2.170736 2.847183 4.224128 46 H 6.175634 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699646 3.506522 2.169802 1.092244 48 H 5.800592 4.238801 2.808478 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010376 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153829 3.776089 2.485134 3.715272 1.403666 26 C 3.852211 6.211815 5.753249 10.334796 6.777227 27 C 4.871325 7.233310 6.581508 10.626100 7.424088 28 C 6.121983 8.517952 7.931628 11.975371 8.805235 29 C 6.565178 8.951706 8.557408 12.993810 9.577490 30 C 5.853055 8.155450 7.944940 12.765801 9.093024 31 C 4.509646 6.790820 6.584654 11.501690 7.752111 32 H 7.064428 8.521722 7.756496 10.193331 8.079555 33 H 5.514219 7.236761 7.077874 11.541429 8.081066 34 H 2.488370 4.249094 3.241472 7.155449 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601949 2.938323 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896321 4.631411 2.673830 3.409633 40 H 3.771259 4.056148 2.687028 4.590164 2.152315 41 H 4.901615 7.161309 6.329641 9.897613 6.990267 42 H 7.629179 10.017760 9.635472 14.022761 10.651787 43 H 6.494486 8.698510 8.632651 13.637798 9.852158 44 H 3.084736 4.701765 4.655387 9.624146 5.808388 45 H 2.638944 3.937059 3.487871 7.937743 4.365930 46 H 2.766976 4.825596 4.180551 8.536390 5.059797 47 H 2.708565 4.544186 4.408537 9.406407 5.572398 48 H 3.437493 5.731141 5.398192 10.209317 6.506413 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072668 9.121499 9.072822 7.945258 6.722277 27 C 8.779719 9.701892 9.458162 8.216740 7.113582 28 C 10.160796 11.087895 10.827325 9.568475 8.485936 29 C 10.891719 11.916408 11.784729 10.585186 9.424407 30 C 10.338801 11.457863 11.486552 10.383864 9.140115 31 C 8.975859 10.114285 10.197466 9.143244 7.870937 32 H 9.061034 9.637453 9.322274 8.368480 7.706186 33 H 9.089322 10.145999 10.312734 9.439445 8.297420 34 H 5.212453 6.096701 5.912683 4.755951 3.562436 35 H 6.809655 8.078214 8.404132 7.535999 6.159029 36 H 2.898562 4.227075 5.275315 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397047 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799597 7.502381 6.498119 42 H 11.971385 12.987701 12.831032 11.612762 10.471564 43 H 11.046827 12.216709 12.331112 11.278593 10.004509 44 H 6.798332 7.973085 8.295010 7.509530 6.250693 45 H 5.389902 6.443340 6.649799 5.852742 4.671708 46 H 6.402900 7.386538 7.277222 6.131805 4.910130 47 H 6.747117 7.899004 8.071527 7.124618 5.824904 48 H 7.806616 8.904868 8.910316 7.801062 6.525423 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123551 5.023104 5.582626 6.192669 6.266712 33 H 3.349708 4.190904 4.594504 4.329921 3.505501 34 H 3.189673 3.605258 4.991237 5.874859 5.631663 35 H 2.730111 3.991124 4.939829 5.003101 4.067240 36 H 7.256175 8.303949 9.581462 9.978687 9.132862 37 H 8.384240 9.227662 10.590390 11.205992 10.530952 38 H 10.109958 10.736319 12.122934 12.919469 12.413285 39 H 8.162554 8.251726 9.556353 10.668232 10.607058 40 H 5.880372 6.153295 7.509243 8.503338 8.314528 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886485 4.169336 5.142519 5.207104 4.245520 45 H 3.452359 4.429749 5.663904 6.125356 5.460620 46 H 3.366956 3.676538 4.786206 5.527841 5.329526 47 H 4.011891 4.693169 5.619034 5.980390 5.465025 48 H 2.673081 3.129208 3.896201 4.276421 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757214 0.000000 33 H 2.927159 4.162106 0.000000 34 H 4.428815 5.343017 5.237544 0.000000 35 H 2.810145 7.019523 4.429960 3.502282 0.000000 36 H 7.772057 9.374209 8.074674 5.289966 5.190199 37 H 9.150688 9.537927 9.184102 5.763884 6.831059 38 H 11.055697 10.491239 10.973445 7.134438 8.952000 39 H 9.438473 8.343352 9.794109 5.010616 8.070082 40 H 7.100614 7.114146 7.731247 2.713406 5.607695 41 H 3.368977 4.895043 4.883810 3.168808 4.475501 42 H 3.388161 6.865679 5.095642 6.928739 6.007453 43 H 2.136758 6.983719 3.771923 6.552546 4.550459 44 H 2.965235 5.171316 2.556054 3.554725 2.462533 45 H 4.145812 4.707152 3.725300 2.417710 3.245385 46 H 4.338609 7.418166 6.386864 2.590281 3.061165 47 H 4.487547 8.573830 6.703904 3.866605 2.511860 48 H 3.169499 7.583617 5.752465 3.683027 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472395 0.000000 41 H 8.237635 8.926387 10.234426 7.432142 5.485982 42 H 11.039986 12.288494 13.995234 11.657797 9.532402 43 H 9.621745 11.153636 13.138334 11.556383 9.225888 44 H 5.560141 6.821088 8.793608 8.039177 5.806134 45 H 4.832505 5.591480 7.306732 6.366942 4.284134 46 H 5.849702 6.833033 8.404941 6.367742 4.052712 47 H 5.452452 6.920025 8.816345 7.554665 5.195012 48 H 6.739090 8.085733 9.890799 8.069280 5.696019 41 42 43 44 45 41 H 0.000000 42 H 4.290975 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632113 6.216057 4.705945 0.000000 45 H 4.472212 7.182798 6.133118 1.771177 0.000000 46 H 3.471087 6.488721 6.182407 4.678388 4.365539 47 H 4.830411 6.896398 6.073999 4.789832 4.920345 48 H 3.436943 5.176187 4.688484 4.427336 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417649 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8173421879 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000003 0.000006 -0.000005 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 907. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 3286 2913. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 907. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 910 682. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.57D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000853 0.000000519 0.000001944 2 9 -0.000000985 0.000000766 0.000001424 3 9 -0.000002939 0.000000009 -0.000001264 4 8 -0.000000583 0.000000002 -0.000000735 5 7 0.000000721 -0.000000084 -0.000000195 6 7 0.000000284 -0.000000370 -0.000000896 7 7 0.000000242 -0.000000083 -0.000000551 8 7 0.000000403 0.000000094 0.000000358 9 7 0.000002996 -0.000001216 -0.000002378 10 6 0.000000051 -0.000000532 -0.000001426 11 6 -0.000000126 -0.000000268 -0.000000500 12 6 0.000000146 -0.000000161 0.000000241 13 6 -0.000000503 0.000000357 0.000000368 14 6 -0.000000845 0.000000095 0.000000910 15 6 -0.000001458 0.000000662 0.000000875 16 6 0.000000075 0.000000242 0.000000980 17 6 0.000001303 0.000000134 0.000001443 18 6 0.000001032 0.000000152 0.000000648 19 6 0.000002769 -0.000000819 -0.000001693 20 6 0.000001529 -0.000000201 -0.000000017 21 6 0.000002254 -0.000000235 0.000000179 22 6 0.000002732 -0.000000565 -0.000000375 23 6 0.000002258 -0.000000761 -0.000001217 24 6 0.000001641 -0.000000718 -0.000001402 25 6 0.000001171 -0.000000410 -0.000000826 26 6 -0.000001424 0.000000223 0.000000470 27 6 -0.000001784 0.000000179 -0.000000489 28 6 -0.000002868 0.000000324 -0.000000374 29 6 -0.000002648 0.000000403 0.000000068 30 6 -0.000002204 0.000000584 0.000000822 31 6 -0.000001532 0.000000482 0.000000707 32 1 0.000000303 -0.000000702 -0.000001851 33 1 -0.000000175 0.000000330 0.000000606 34 1 -0.000000458 0.000000028 -0.000000516 35 1 -0.000000594 0.000000486 0.000001548 36 1 0.000001839 0.000000286 0.000001675 37 1 0.000002616 -0.000000159 0.000000746 38 1 0.000003271 -0.000000552 -0.000000303 39 1 0.000001255 -0.000000821 -0.000001999 40 1 0.000000594 -0.000000418 -0.000000912 41 1 -0.000001805 -0.000000125 -0.000001001 42 1 -0.000003325 0.000000472 0.000000104 43 1 -0.000002272 0.000000716 0.000001294 44 1 0.000000392 0.000000249 0.000000897 45 1 0.000000706 0.000000010 0.000000228 46 1 -0.000001422 0.000000266 0.000000283 47 1 -0.000001448 0.000000631 0.000001298 48 1 -0.000002033 0.000000496 0.000000804 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003325 RMS 0.000001179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000525 RMS 0.000000087 Search for a local minimum. Step number 111 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 111 DE= 3.91D-11 DEPred=-1.25D-11 R=-3.13D+00 Trust test=-3.13D+00 RLast= 8.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 ITU= 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 -1 Eigenvalues --- 0.00179 0.00240 0.00307 0.00358 0.00566 Eigenvalues --- 0.00788 0.00848 0.00963 0.01258 0.01615 Eigenvalues --- 0.01701 0.01827 0.01934 0.02019 0.02045 Eigenvalues --- 0.02082 0.02119 0.02122 0.02128 0.02151 Eigenvalues --- 0.02174 0.02186 0.02208 0.02216 0.02228 Eigenvalues --- 0.02237 0.02245 0.02261 0.02290 0.02412 Eigenvalues --- 0.02445 0.02534 0.03677 0.04565 0.04642 Eigenvalues --- 0.04950 0.05108 0.05389 0.05547 0.05600 Eigenvalues --- 0.05651 0.05954 0.06502 0.07007 0.07283 Eigenvalues --- 0.08358 0.08432 0.09028 0.09498 0.12461 Eigenvalues --- 0.14497 0.15282 0.15657 0.15787 0.15921 Eigenvalues --- 0.15994 0.15996 0.16002 0.16012 0.16038 Eigenvalues --- 0.16059 0.16088 0.16133 0.16611 0.18403 Eigenvalues --- 0.18566 0.19404 0.20188 0.22038 0.22296 Eigenvalues --- 0.22889 0.22978 0.23541 0.23795 0.23861 Eigenvalues --- 0.24268 0.24555 0.24960 0.24973 0.25224 Eigenvalues --- 0.25442 0.25558 0.25828 0.26381 0.27255 Eigenvalues --- 0.29348 0.29700 0.30337 0.31086 0.32728 Eigenvalues --- 0.33554 0.33600 0.34455 0.34516 0.34543 Eigenvalues --- 0.34658 0.34884 0.35196 0.35278 0.35394 Eigenvalues --- 0.35438 0.35473 0.35496 0.35519 0.35622 Eigenvalues --- 0.35805 0.35959 0.36403 0.36907 0.37704 Eigenvalues --- 0.38864 0.41403 0.41641 0.42016 0.42333 Eigenvalues --- 0.43258 0.45148 0.45398 0.45982 0.46062 Eigenvalues --- 0.46381 0.46702 0.46913 0.47116 0.47695 Eigenvalues --- 0.48006 0.48762 0.49242 0.50777 0.51814 Eigenvalues --- 0.52566 0.53383 0.54443 0.55567 0.58537 Eigenvalues --- 0.62762 0.67299 1.23399 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-8.63008440D-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= 1.78723765D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002290 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55992 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.322288D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120039 6.735565 2 9 0 -1.792286 10.948076 2.995955 3 9 0 2.395530 9.331940 -0.055782 4 8 0 1.184357 8.321254 4.471351 5 7 0 1.088264 11.290212 4.951493 6 7 0 2.380365 11.058402 5.302341 7 7 0 2.202683 12.983961 4.100523 8 7 0 -0.465263 7.306581 6.529042 9 7 0 3.545372 3.962403 12.095255 10 6 0 2.996092 12.105572 4.768829 11 6 0 1.008428 12.429723 4.233435 12 6 0 0.044446 10.326072 5.219836 13 6 0 0.057021 9.133085 4.227817 14 6 0 -1.258198 8.307037 4.409635 15 6 0 -1.273061 7.083619 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157948 7.390884 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793426 4.484338 11.367638 20 6 0 0.071501 6.373066 8.738635 21 6 0 -0.238785 6.213850 10.098962 22 6 0 0.646693 5.595304 10.963371 23 6 0 1.877534 5.119700 10.482015 24 6 0 2.200573 5.275809 9.125391 25 6 0 1.305196 5.895258 8.269620 26 6 0 0.174637 9.632801 2.797731 27 6 0 1.247078 9.243675 1.993658 28 6 0 1.349118 9.725637 0.697481 29 6 0 0.418739 10.595250 0.149050 30 6 0 -0.651658 10.995791 0.941800 31 6 0 -0.751200 10.512508 2.236059 32 1 0 4.063586 12.240949 4.877315 33 1 0 0.069809 12.810140 3.853161 34 1 0 1.018965 7.872687 5.320252 35 1 0 -2.098634 8.958669 4.150992 36 1 0 -2.715102 7.262415 9.017289 37 1 0 -1.179718 6.586924 10.490851 38 1 0 0.397435 5.479938 12.012696 39 1 0 3.150581 4.908590 8.751952 40 1 0 1.553085 6.010496 7.220110 41 1 0 1.996143 8.568480 2.387279 42 1 0 0.533563 10.950596 -0.868308 43 1 0 -1.405623 11.680484 0.570737 44 1 0 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6.232491 9.540816 5.020705 5.971519 18 C 2.547344 6.287464 8.829343 4.133204 5.499621 19 C 8.184518 11.527955 12.415800 8.054179 9.507598 20 C 3.979975 7.575144 9.565449 4.821161 6.289243 21 C 4.688270 8.676346 10.944447 6.175475 7.350303 22 C 6.063283 9.903560 11.766164 7.061601 8.292746 23 C 6.765808 10.172445 11.360301 6.845328 8.323751 24 C 6.302722 9.256756 10.039131 5.653983 7.404844 25 C 4.991037 7.933279 9.072592 4.508537 6.337393 26 C 5.214660 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644572 3.600323 28 C 7.550788 4.079922 1.348103 4.030078 4.540105 29 C 7.775780 3.621877 2.354912 4.943634 4.898438 30 C 6.844852 2.350077 3.612330 4.793937 4.380827 31 C 5.527015 1.360522 4.067947 3.680286 3.370761 32 H 8.294594 6.285084 5.964914 4.880449 3.124412 33 H 6.250702 2.769383 5.725967 4.666313 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438061 35 H 2.830379 2.320711 6.167154 3.359606 4.029046 36 H 2.443911 7.119842 10.617067 6.082143 6.871640 37 H 4.402370 8.693006 11.469481 6.695606 7.612434 38 H 6.755116 10.770192 12.824916 8.097172 9.170448 39 H 7.132956 9.697362 9.884953 5.816859 7.708550 40 H 4.943098 7.308536 8.042408 3.609881 5.765249 41 H 6.556842 4.514993 2.590546 2.250217 3.848021 42 H 8.806706 4.510222 2.597531 5.987398 5.856032 43 H 7.272414 2.562735 4.511868 5.762570 5.055967 44 H 3.719701 2.354840 6.374018 3.362200 2.057067 45 H 3.611631 3.923940 6.697460 2.600535 2.065955 46 H 4.260593 4.763987 5.509523 2.582267 5.225418 47 H 3.560720 4.512299 6.533371 3.917403 5.946630 48 H 4.658806 3.647505 4.815335 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866061 6.726685 0.000000 9 N 9.892124 12.128770 7.632263 0.000000 10 C 1.326771 1.359301 6.173301 10.967654 0.000000 11 C 2.214790 1.323288 5.804150 11.829615 2.083874 12 C 2.449414 3.602114 3.330338 10.001207 3.475952 13 C 3.203026 4.410138 2.984046 10.039976 4.215035 14 C 4.648233 5.826394 2.474176 10.050815 5.714620 15 C 5.693454 6.874761 3.148317 10.340971 6.713427 16 C 4.975648 6.488960 1.307299 8.894013 6.197610 17 C 6.471228 8.142335 2.311242 7.761457 7.739031 18 C 5.757189 7.666069 1.378989 6.862262 7.073787 19 C 8.954148 11.198373 6.480442 1.169301 10.083083 20 C 6.252307 8.352123 2.458021 5.398700 7.561364 21 C 7.303232 9.368909 3.740278 4.834670 8.578295 22 C 8.055949 10.203531 4.881412 3.514238 9.288467 23 C 7.896204 10.132905 5.088923 2.592984 9.093628 24 C 6.934437 9.201355 4.239309 3.514770 8.139911 25 C 6.051346 8.272640 2.855866 4.836300 7.326846 26 C 3.629138 4.128016 4.443361 11.399965 4.237975 27 C 3.940172 4.397931 5.220552 11.628252 4.353284 28 C 4.903516 4.788104 6.568936 12.959461 4.995247 29 C 5.533435 4.950004 7.231951 14.017214 5.501471 30 C 5.311441 4.698682 6.697932 13.837744 5.402208 31 C 4.416648 4.278987 5.365579 12.592384 4.795307 32 H 2.100548 2.149055 6.898310 10.995523 1.081499 33 H 3.241509 2.154194 6.142948 12.581498 3.146108 34 H 3.464464 5.386469 1.996142 8.220323 4.704298 35 H 5.078967 5.891252 3.324517 10.951200 6.020046 36 H 7.360308 9.005292 3.354861 7.717349 8.609490 37 H 7.719387 9.653964 4.089533 5.638146 8.979667 38 H 8.948750 11.053134 5.843914 3.495602 10.155080 39 H 7.093182 9.367279 4.875040 3.496971 8.227131 40 H 5.462929 7.667009 2.496225 5.650745 6.726144 41 H 3.852911 4.740711 4.980474 10.856374 4.379806 42 H 6.441988 5.622260 8.306461 15.031959 6.259020 43 H 6.091697 5.213282 7.450953 14.727377 6.097522 44 H 3.298611 3.921288 3.823447 10.734045 4.121202 45 H 2.632516 4.225005 2.736140 9.026220 3.836198 46 H 5.626653 7.055374 2.955867 9.605128 6.694589 47 H 6.660389 7.841781 3.453154 10.520266 7.714929 48 H 5.889607 6.772065 4.155998 11.298828 6.748032 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394842 2.910396 2.514708 1.500333 2.483947 17 C 7.097196 4.665214 4.789488 3.907882 4.700501 18 C 6.752721 4.300409 4.265617 3.664161 4.343744 19 C 10.826459 8.915056 8.948509 8.913052 9.234826 20 C 7.606429 5.292347 5.288231 4.924286 5.460382 21 C 8.636957 6.387211 6.563518 6.147282 6.741496 22 C 9.598550 7.465324 7.630943 7.343947 7.854141 23 C 9.655906 7.626077 7.650915 7.540937 7.912734 24 C 8.748196 6.738502 6.592391 6.587093 6.858825 25 C 7.686227 5.524743 5.327066 5.223711 5.555473 26 C 3.252572 2.522730 1.519439 2.531581 3.013199 27 C 3.901853 3.609173 2.533759 3.604254 3.642647 28 C 4.464428 4.744932 3.805773 4.752958 4.655994 29 C 4.516108 5.091701 4.348001 5.118654 5.136579 30 C 3.955617 4.385735 3.843151 4.429805 4.712377 31 C 3.280474 3.093660 2.554042 3.137767 3.689552 32 H 3.127972 4.465150 5.112068 6.634439 7.549211 33 H 1.081818 2.835320 3.696115 4.727706 5.892803 34 H 4.684854 2.641754 1.925449 2.490654 3.034816 35 H 4.659275 2.757717 2.164063 1.094464 2.151424 36 H 7.965613 5.605510 5.841499 4.944116 5.710941 37 H 8.836376 6.577493 6.872994 6.320296 7.014779 38 H 10.449389 8.351800 8.606143 8.278898 8.827536 39 H 9.031791 7.174470 6.919845 7.059921 7.207097 40 H 7.100941 4.990119 4.576307 4.590881 4.797952 41 H 4.392388 3.862853 2.732500 3.840445 3.757394 42 H 5.333019 6.139606 5.431476 6.168913 6.103258 43 H 4.450209 5.054825 4.690715 5.112633 5.449400 44 H 2.654832 1.091861 2.191283 2.684100 4.146066 45 H 3.293334 1.092533 2.170737 2.847178 4.224127 46 H 6.175624 4.193676 2.780531 2.165280 1.092562 47 H 6.760247 4.699647 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722915 3.010374 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951828 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211823 5.753254 10.334797 6.777230 27 C 4.871326 7.233315 6.581510 10.626100 7.424089 28 C 6.121986 8.517958 7.931631 11.975370 8.805237 29 C 6.565183 8.951715 8.557414 12.993811 9.577494 30 C 5.853062 8.155463 7.944947 12.765803 9.093030 31 C 4.509654 6.790833 6.584662 11.501693 7.752117 32 H 7.064421 8.521719 7.756473 10.193264 8.079517 33 H 5.514235 7.236803 7.077893 11.541423 8.081076 34 H 2.488365 4.249095 3.241473 7.155453 3.851220 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833422 2.704987 2.726183 4.579901 2.163688 38 H 6.867176 5.048444 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771261 4.056151 2.687030 4.590163 2.152316 41 H 4.901613 7.161310 6.329641 9.897613 6.990266 42 H 7.629184 10.017769 9.635477 14.022762 10.651790 43 H 6.494494 8.698525 8.632660 13.637801 9.852164 44 H 3.084756 4.701804 4.655411 9.624156 5.808407 45 H 2.638944 3.937077 3.487879 7.937746 4.365936 46 H 2.766976 4.825592 4.180555 8.536406 5.059806 47 H 2.708563 4.544173 4.408536 9.406418 5.572402 48 H 3.437494 5.731135 5.398195 10.209330 6.506420 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072677 9.121507 9.072825 7.945255 6.722273 27 C 8.779726 9.701898 9.458163 8.216735 7.113577 28 C 10.160803 11.087901 10.827325 9.568470 8.485930 29 C 10.891729 11.916416 11.784731 10.585183 9.424404 30 C 10.338813 11.457873 11.486555 10.383862 9.140113 31 C 8.975872 10.114295 10.197470 9.143242 7.870935 32 H 9.061011 9.637419 9.322214 8.368402 7.706117 33 H 9.089351 10.146021 10.312732 9.439423 8.297402 34 H 5.212460 6.096708 5.912687 4.755950 3.562432 35 H 6.809656 8.078214 8.404132 7.535999 6.159029 36 H 2.898560 4.227074 5.275315 5.303032 4.311719 37 H 1.085411 2.131281 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367153 9.176609 8.799597 7.502375 6.498112 42 H 11.971395 12.987708 12.831034 11.612758 10.471561 43 H 11.046840 12.216720 12.331116 11.278591 10.004508 44 H 6.798364 7.973111 8.295023 7.509531 6.250694 45 H 5.389921 6.443357 6.649803 5.852734 4.671698 46 H 6.402904 7.386545 7.277237 6.131826 4.910150 47 H 6.747112 7.899003 8.071536 7.124636 5.824922 48 H 7.806619 8.904873 8.910327 7.801079 6.525439 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719877 2.393996 1.385128 32 H 5.123577 5.023132 5.582665 6.192716 6.266756 33 H 3.349688 4.190870 4.594465 4.329889 3.505482 34 H 3.189671 3.605257 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003110 4.067250 36 H 7.256185 8.303954 9.581469 9.978698 9.132876 37 H 8.384256 9.227674 10.590403 11.206007 10.530971 38 H 10.109969 10.736328 12.122943 12.919480 12.413298 39 H 8.162546 8.251716 9.556343 10.668223 10.607050 40 H 5.880362 6.153283 7.509232 8.503329 8.314520 41 H 2.149218 1.082555 2.147805 3.406709 3.871963 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886476 4.169326 5.142506 5.207092 4.245508 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366952 3.676534 4.786202 5.527837 5.329523 47 H 4.011891 4.693171 5.619037 5.980394 5.465029 48 H 2.673081 3.129212 3.896206 4.276423 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757248 0.000000 33 H 2.927146 4.162106 0.000000 34 H 4.428813 5.342998 5.237528 0.000000 35 H 2.810153 7.019534 4.429975 3.502277 0.000000 36 H 7.772071 9.374209 8.074726 5.289968 5.190198 37 H 9.150706 9.537926 9.184153 5.763895 6.831061 38 H 11.055711 10.491216 10.973478 7.134448 8.952000 39 H 9.438466 8.343254 9.794069 5.010611 8.070082 40 H 7.100606 7.114061 7.731211 2.713393 5.607696 41 H 3.368978 4.895062 4.883775 3.168807 4.475504 42 H 3.388161 6.865731 5.095610 6.928738 6.007462 43 H 2.136758 6.983766 3.771914 6.552544 4.550469 44 H 2.965224 5.171314 2.556058 3.554724 2.462537 45 H 4.145811 4.707145 3.725304 2.417711 3.245375 46 H 4.338606 7.418166 6.386853 2.590286 3.061165 47 H 4.487550 8.573836 6.703908 3.866606 2.511860 48 H 3.169498 7.583636 5.752456 3.683032 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232729 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325909 4.959039 4.305659 0.000000 40 H 4.797350 4.300956 4.958416 2.472393 0.000000 41 H 8.237638 8.926396 10.234433 7.432132 5.485968 42 H 11.039997 12.288509 13.995245 11.657787 9.532393 43 H 9.621762 11.153656 13.138349 11.556375 9.225881 44 H 5.560184 6.821133 8.793641 8.039167 5.806123 45 H 4.832525 5.591511 7.306755 6.366925 4.284111 46 H 5.849695 6.833031 8.404945 6.367769 4.052742 47 H 5.452435 6.920012 8.816339 7.554690 5.195041 48 H 6.739082 8.085730 9.890801 8.069301 5.696042 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216044 4.705934 0.000000 45 H 4.472216 7.182799 6.133116 1.771176 0.000000 46 H 3.471082 6.488717 6.182404 4.678392 4.365542 47 H 4.830410 6.896402 6.074003 4.789840 4.920343 48 H 3.436947 5.176189 4.688483 4.427334 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8165354394 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000002 -0.000006 0.000007 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2603 2531. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1382 618. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.53D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000604 0.000000521 0.000001771 2 9 -0.000000968 0.000000538 0.000001444 3 9 -0.000003143 0.000000055 -0.000001131 4 8 -0.000000631 -0.000000099 -0.000000440 5 7 -0.000000017 0.000000025 -0.000000153 6 7 0.000000422 -0.000000391 -0.000001089 7 7 -0.000000099 -0.000000281 -0.000000889 8 7 0.000000501 0.000000005 0.000000481 9 7 0.000003137 -0.000001184 -0.000002194 10 6 0.000000460 -0.000000428 -0.000001161 11 6 0.000000140 0.000000018 0.000000093 12 6 0.000000121 0.000000016 0.000000331 13 6 -0.000000527 0.000000237 0.000000113 14 6 -0.000000751 0.000000435 0.000000921 15 6 -0.000001380 0.000000438 0.000000820 16 6 -0.000000060 0.000000449 0.000000983 17 6 0.000001382 0.000000314 0.000001354 18 6 0.000001175 -0.000000034 0.000000496 19 6 0.000002655 -0.000001010 -0.000001886 20 6 0.000001537 -0.000000257 -0.000000005 21 6 0.000002318 -0.000000263 0.000000114 22 6 0.000002697 -0.000000517 -0.000000417 23 6 0.000002337 -0.000000686 -0.000001197 24 6 0.000001533 -0.000000649 -0.000001378 25 6 0.000001139 -0.000000449 -0.000000784 26 6 -0.000001325 0.000000233 0.000000050 27 6 -0.000002000 0.000000093 -0.000000440 28 6 -0.000002514 0.000000147 -0.000000480 29 6 -0.000002797 0.000000448 0.000000146 30 6 -0.000002236 0.000000548 0.000000774 31 6 -0.000001576 0.000000449 0.000000859 32 1 0.000000425 -0.000000646 -0.000001938 33 1 -0.000000051 0.000000119 0.000000522 34 1 -0.000000006 -0.000000287 -0.000000373 35 1 -0.000000742 0.000000628 0.000001447 36 1 0.000001886 0.000000286 0.000001717 37 1 0.000002611 -0.000000090 0.000000716 38 1 0.000003314 -0.000000558 -0.000000293 39 1 0.000001245 -0.000000813 -0.000001948 40 1 0.000000528 -0.000000350 -0.000000948 41 1 -0.000001812 -0.000000040 -0.000000981 42 1 -0.000003265 0.000000510 0.000000070 43 1 -0.000002300 0.000000767 0.000001296 44 1 0.000000215 0.000000297 0.000000979 45 1 0.000000760 -0.000000049 0.000000176 46 1 -0.000001459 0.000000282 0.000000251 47 1 -0.000001479 0.000000635 0.000001342 48 1 -0.000002003 0.000000588 0.000000861 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003314 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000061 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 14 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 112 DE= -7.28D-12 DEPred=-1.32D-11 R= 5.50D-01 Trust test= 5.50D-01 RLast= 7.52D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 ITU= 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 1 Eigenvalues --- 0.00170 0.00262 0.00313 0.00356 0.00574 Eigenvalues --- 0.00781 0.00842 0.00965 0.01262 0.01613 Eigenvalues --- 0.01705 0.01827 0.01935 0.01946 0.02045 Eigenvalues --- 0.02058 0.02113 0.02121 0.02128 0.02146 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02235 0.02244 0.02261 0.02290 0.02367 Eigenvalues --- 0.02446 0.02527 0.03643 0.04571 0.04621 Eigenvalues --- 0.04965 0.05113 0.05388 0.05488 0.05587 Eigenvalues --- 0.05620 0.05952 0.06533 0.07028 0.07304 Eigenvalues --- 0.08301 0.08465 0.08940 0.09467 0.12437 Eigenvalues --- 0.14563 0.15069 0.15661 0.15720 0.15928 Eigenvalues --- 0.15990 0.15996 0.16002 0.16012 0.16036 Eigenvalues --- 0.16058 0.16077 0.16133 0.16531 0.18139 Eigenvalues --- 0.18743 0.19487 0.20220 0.22043 0.22253 Eigenvalues --- 0.22867 0.22978 0.23517 0.23794 0.23868 Eigenvalues --- 0.24175 0.24547 0.24941 0.24977 0.25216 Eigenvalues --- 0.25454 0.25538 0.25822 0.26378 0.27084 Eigenvalues --- 0.29171 0.29725 0.30028 0.30980 0.32727 Eigenvalues --- 0.33550 0.33636 0.34454 0.34517 0.34542 Eigenvalues --- 0.34657 0.34850 0.35178 0.35276 0.35394 Eigenvalues --- 0.35436 0.35471 0.35495 0.35520 0.35629 Eigenvalues --- 0.35813 0.35957 0.36406 0.36923 0.37633 Eigenvalues --- 0.38941 0.41435 0.41667 0.42053 0.42334 Eigenvalues --- 0.43223 0.45107 0.45292 0.45929 0.46031 Eigenvalues --- 0.46415 0.46701 0.46916 0.47117 0.47690 Eigenvalues --- 0.48007 0.48742 0.49061 0.50758 0.51973 Eigenvalues --- 0.52220 0.53393 0.54441 0.55555 0.58520 Eigenvalues --- 0.62776 0.67313 1.23406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-4.35491951D-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= 1.69780498D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 -0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 -0.00000 0.00000 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-0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-8.407841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890921 8.120057 6.735567 2 9 0 -1.792284 10.948067 2.995956 3 9 0 2.395542 9.331946 -0.055776 4 8 0 1.184365 8.321256 4.471357 5 7 0 1.088252 11.290222 4.951495 6 7 0 2.380359 11.058417 5.302324 7 7 0 2.202651 12.983980 4.100515 8 7 0 -0.465263 7.306574 6.529040 9 7 0 3.545360 3.962381 12.095251 10 6 0 2.996074 12.105593 4.768808 11 6 0 1.008401 12.429734 4.233442 12 6 0 0.044445 10.326070 5.219840 13 6 0 0.057027 9.133084 4.227820 14 6 0 -1.258191 8.307034 4.409633 15 6 0 -1.273047 7.083614 3.494302 16 6 0 -1.414257 7.885437 5.841030 17 6 0 -2.157940 7.390902 8.100526 18 6 0 -0.863406 7.021898 7.818245 19 6 0 2.793416 4.484319 11.367635 20 6 0 0.071501 6.373063 8.738634 21 6 0 -0.238774 6.213873 10.098967 22 6 0 0.646700 5.595322 10.963375 23 6 0 1.877527 5.119687 10.482012 24 6 0 2.200555 5.275772 9.125383 25 6 0 1.305182 5.895227 8.269613 26 6 0 0.174644 9.632800 2.797734 27 6 0 1.247088 9.243678 1.993663 28 6 0 1.349128 9.725639 0.697486 29 6 0 0.418746 10.595249 0.149054 30 6 0 -0.651654 10.995787 0.941802 31 6 0 -0.751196 10.512504 2.236062 32 1 0 4.063570 12.240975 4.877278 33 1 0 0.069776 12.810146 3.853179 34 1 0 1.018973 7.872683 5.320255 35 1 0 -2.098627 8.958664 4.150986 36 1 0 -2.715092 7.262441 9.017295 37 1 0 -1.179696 6.586972 10.490860 38 1 0 0.397452 5.479975 12.012704 39 1 0 3.150553 4.908530 8.751939 40 1 0 1.553060 6.010446 7.220099 41 1 0 1.996155 8.568486 2.387285 42 1 0 0.533571 10.950597 -0.868303 43 1 0 -1.405621 11.680477 0.570739 44 1 0 -0.909615 10.855324 5.177146 45 1 0 0.183265 9.948506 6.235617 46 1 0 -0.412617 6.443312 3.702539 47 1 0 -2.183878 6.499847 3.644637 48 1 0 -1.230615 7.386444 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815530 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666378 4.235254 4.794098 0.000000 5 N 5.391352 3.498384 5.533228 3.009074 0.000000 6 N 6.202785 4.768906 5.629402 3.100477 1.358807 7 N 7.519689 4.617845 5.536182 4.787006 2.198833 8 N 2.566754 5.244438 7.459634 2.825758 4.557577 9 N 9.350839 12.652566 13.334233 9.093836 10.524632 10 C 7.376269 5.235575 5.597353 4.206183 2.082784 11 C 6.327611 3.401551 5.469721 4.119122 1.349246 12 C 3.972442 2.950612 5.860723 2.424650 1.446074 13 C 4.000677 2.869077 4.884403 1.410413 2.498074 14 C 2.847935 3.042827 5.860042 2.443377 3.833904 15 C 3.767960 3.930897 5.578225 2.919806 5.039315 16 C 1.742348 4.197267 7.167934 2.969643 4.318146 17 C 1.712321 6.232476 9.540813 5.020700 5.971504 18 C 2.547344 6.287455 8.829342 4.133202 5.499620 19 C 8.184518 11.527952 12.415801 8.054178 9.507615 20 C 3.979976 7.575137 9.565449 4.821159 6.289249 21 C 4.688270 8.676332 10.944442 6.175466 7.350291 22 C 6.063284 9.903549 11.766159 7.061593 8.292741 23 C 6.765808 10.172441 11.360301 6.845326 8.323765 24 C 6.302722 9.256758 10.039136 5.653988 7.404875 25 C 4.991036 7.933281 9.072598 4.508544 6.337424 26 C 5.214653 2.374453 3.628418 2.353868 2.867126 27 C 6.393066 3.625923 2.350944 2.644573 3.600325 28 C 7.550783 4.079922 1.348103 4.030079 4.540106 29 C 7.775772 3.621877 2.354912 4.943635 4.898435 30 C 6.844841 2.350077 3.612331 4.793937 4.380822 31 C 5.527004 1.360522 4.067947 3.680286 3.370755 32 H 8.294585 6.285062 5.964880 4.880450 3.124413 33 H 6.250666 2.769375 5.725993 4.666325 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438074 35 H 2.830379 2.320704 6.167150 3.359607 4.029041 36 H 2.443912 7.119827 10.617064 6.082138 6.871621 37 H 4.402371 8.692985 11.469470 6.695591 7.612405 38 H 6.755117 10.770177 12.824908 8.097162 9.170433 39 H 7.132956 9.697370 9.884963 5.816870 7.708596 40 H 4.943096 7.308544 8.042418 3.609898 5.765296 41 H 6.556840 4.514992 2.590546 2.250218 3.848026 42 H 8.806699 4.510223 2.597531 5.987398 5.856028 43 H 7.272401 2.562736 4.511869 5.762570 5.055959 44 H 3.719669 2.354845 6.374027 3.362200 2.057067 45 H 3.611619 3.923942 6.697458 2.600530 2.065956 46 H 4.260601 4.763985 5.509527 2.582268 5.225422 47 H 3.560736 4.512293 6.533370 3.917404 5.946629 48 H 4.658814 3.647504 4.815332 3.288235 5.186482 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866079 6.726695 0.000000 9 N 9.892159 12.128806 7.632262 0.000000 10 C 1.326771 1.359301 6.173318 10.967698 0.000000 11 C 2.214789 1.323288 5.804156 11.829636 2.083874 12 C 2.449415 3.602114 3.330340 10.001211 3.475953 13 C 3.203020 4.410137 2.984047 10.039976 4.215030 14 C 4.648232 5.826389 2.474175 10.050813 5.714616 15 C 5.693451 6.874757 3.148311 10.340961 6.713422 16 C 4.975653 6.488956 1.307299 8.894012 6.197612 17 C 6.471226 8.142320 2.311242 7.761457 7.739026 18 C 5.757201 7.666071 1.378988 6.862262 7.073798 19 C 8.954182 11.198405 6.480441 1.169301 10.083125 20 C 6.252327 8.352136 2.458021 5.398700 7.561385 21 C 7.303236 9.368902 3.740277 4.834670 8.578298 22 C 8.055959 10.203534 4.881411 3.514238 9.288479 23 C 7.896234 10.132932 5.088922 2.592984 9.093664 24 C 6.934486 9.201401 4.239309 3.514771 8.139967 25 C 6.051392 8.272681 2.855866 4.836300 7.326896 26 C 3.629123 4.128008 4.443360 11.399965 4.237960 27 C 3.940155 4.397930 5.220552 11.628252 4.353268 28 C 4.903495 4.788098 6.568935 12.959461 4.995225 29 C 5.533411 4.949989 7.231949 14.017214 5.501444 30 C 5.311419 4.698663 6.697929 13.837744 5.402181 31 C 4.416630 4.278970 5.365576 12.592383 4.795286 32 H 2.100548 2.149055 6.898329 10.995581 1.081499 33 H 3.241508 2.154194 6.142948 12.581510 3.146108 34 H 3.464476 5.386484 1.996145 8.220321 4.704311 35 H 5.078963 5.891240 3.324518 10.951200 6.020037 36 H 7.360303 9.005272 3.354861 7.717348 8.609482 37 H 7.719373 9.653936 4.089531 5.638147 8.979650 38 H 8.948751 11.053125 5.843912 3.495601 10.155082 39 H 7.093247 9.367345 4.875040 3.496971 8.227205 40 H 5.462993 7.667069 2.496225 5.650747 6.726212 41 H 3.852897 4.740715 4.980475 10.856374 4.379795 42 H 6.441963 5.622244 8.306459 15.031959 6.258990 43 H 6.091675 5.213258 7.450950 14.727376 6.097494 44 H 3.298613 3.921289 3.823440 10.734041 4.121204 45 H 2.632520 4.225007 2.736145 9.026222 3.836203 46 H 5.626653 7.055377 2.955859 9.605114 6.694590 47 H 6.660386 7.841775 3.453148 10.520256 7.714924 48 H 5.889596 6.772057 4.155992 11.298816 6.748020 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431188 1.551605 0.000000 14 C 4.707987 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394835 2.910392 2.514706 1.500332 2.483947 17 C 7.097175 4.665198 4.789481 3.907881 4.700506 18 C 6.752716 4.300402 4.265613 3.664159 4.343742 19 C 10.826477 8.915059 8.948508 8.913050 9.234816 20 C 7.606432 5.292344 5.288229 4.924284 5.460377 21 C 8.636941 6.387195 6.563509 6.147280 6.741496 22 C 9.598542 7.465312 7.630935 7.343945 7.854139 23 C 9.655920 7.626078 7.650914 7.540934 7.912725 24 C 8.748228 6.738516 6.592397 6.587091 6.858811 25 C 7.686257 5.524758 5.327072 5.223709 5.555459 26 C 3.252576 2.522731 1.519439 2.531579 3.013199 27 C 3.901864 3.609175 2.533759 3.604253 3.642647 28 C 4.464439 4.744934 3.805773 4.752956 4.655994 29 C 4.516111 5.091703 4.348000 5.118651 5.136578 30 C 3.955614 4.385736 3.843150 4.429801 4.712375 31 C 3.280470 3.093661 2.554041 3.137763 3.689550 32 H 3.127972 4.465151 5.112061 6.634435 7.549204 33 H 1.081818 2.835320 3.696121 4.727701 5.892804 34 H 4.684868 2.641760 1.925452 2.490657 3.034813 35 H 4.659265 2.757718 2.164063 1.094464 2.151424 36 H 7.965586 5.605491 5.841491 4.944115 5.710948 37 H 8.836340 6.577463 6.872979 6.320292 7.014784 38 H 10.449370 8.351781 8.606132 8.278895 8.827536 39 H 9.031840 7.174495 6.919856 7.059920 7.207078 40 H 7.100988 4.990147 4.576321 4.590879 4.797931 41 H 4.392402 3.862854 2.732500 3.840446 3.757395 42 H 5.333022 6.139607 5.431475 6.168910 6.103258 43 H 4.450201 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684095 4.146064 45 H 3.293334 1.092533 2.170737 2.847182 4.224128 46 H 6.175630 4.193677 2.780532 2.165280 1.092561 47 H 6.760244 4.699646 3.506522 2.169802 1.092244 48 H 5.800589 4.238800 2.808478 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485134 3.715272 1.403666 26 C 3.852212 6.211816 5.753250 10.334797 6.777228 27 C 4.871326 7.233310 6.581508 10.626099 7.424088 28 C 6.121984 8.517953 7.931629 11.975370 8.805235 29 C 6.565180 8.951708 8.557409 12.993810 9.577491 30 C 5.853057 8.155454 7.944942 12.765802 9.093026 31 C 4.509648 6.790823 6.584656 11.501692 7.752112 32 H 7.064426 8.521721 7.756490 10.193318 8.079546 33 H 5.514224 7.236773 7.077881 11.541432 8.081071 34 H 2.488369 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771259 4.056148 2.687029 4.590163 2.152315 41 H 4.901615 7.161308 6.329641 9.897612 6.990266 42 H 7.629180 10.017763 9.635473 14.022761 10.651787 43 H 6.494488 8.698514 8.632654 13.637800 9.852160 44 H 3.084742 4.701775 4.655394 9.624152 5.808395 45 H 2.638944 3.937063 3.487874 7.937747 4.365934 46 H 2.766976 4.825596 4.180551 8.536393 5.059799 47 H 2.708565 4.544184 4.408536 9.406408 5.572398 48 H 3.437493 5.731139 5.398192 10.209319 6.506414 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072668 9.121500 9.072823 7.945260 6.722278 27 C 8.779719 9.701892 9.458162 8.216740 7.113582 28 C 10.160796 11.087894 10.827324 9.568474 8.485935 29 C 10.891720 11.916408 11.784730 10.585187 9.424408 30 C 10.338802 11.457865 11.486553 10.383866 9.140117 31 C 8.975861 10.114286 10.197468 9.143246 7.870939 32 H 9.061024 9.637441 9.322262 8.368469 7.706177 33 H 9.089328 10.146005 10.312737 9.439447 8.297423 34 H 5.212453 6.096701 5.912684 4.755953 3.562438 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176603 8.799596 7.502381 6.498118 42 H 11.971386 12.987701 12.831032 11.612762 10.471565 43 H 11.046829 12.216711 12.331114 11.278595 10.004511 44 H 6.798339 7.973091 8.295016 7.509536 6.250699 45 H 5.389905 6.443344 6.649803 5.852747 4.671714 46 H 6.402902 7.386541 7.277225 6.131807 4.910132 47 H 6.747117 7.899004 8.071527 7.124619 5.824904 48 H 7.806617 8.904869 8.910318 7.801064 6.525425 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379457 2.719877 2.393995 1.385128 32 H 5.123555 5.023107 5.582631 6.192678 6.266721 33 H 3.349700 4.190891 4.594488 4.329907 3.505492 34 H 3.189673 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991126 4.939831 5.003104 4.067243 36 H 7.256178 8.303950 9.581464 9.978690 9.132865 37 H 8.384241 9.227661 10.590390 11.205992 10.530954 38 H 10.109959 10.736318 12.122933 12.919469 12.413286 39 H 8.162556 8.251726 9.556353 10.668232 10.607059 40 H 5.880373 6.153295 7.509243 8.503339 8.314529 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886483 4.169333 5.142515 5.207100 4.245517 45 H 3.452359 4.429749 5.663903 6.125356 5.460619 46 H 3.366954 3.676537 4.786205 5.527839 5.329525 47 H 4.011891 4.693170 5.619036 5.980391 5.465025 48 H 2.673080 3.129210 3.896203 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757222 0.000000 33 H 2.927153 4.162106 0.000000 34 H 4.428814 5.343011 5.237540 0.000000 35 H 2.810147 7.019525 4.429964 3.502281 0.000000 36 H 7.772060 9.374209 8.074690 5.289966 5.190198 37 H 9.150689 9.537918 9.184110 5.763884 6.831058 38 H 11.055699 10.491227 10.973451 7.134439 8.951999 39 H 9.438475 8.343341 9.794109 5.010618 8.070083 40 H 7.100616 7.114138 7.731249 2.713408 5.607697 41 H 3.368978 4.895043 4.883796 3.168807 4.475503 42 H 3.388161 6.865688 5.095628 6.928739 6.007457 43 H 2.136758 6.983730 3.771918 6.552546 4.550462 44 H 2.965232 5.171316 2.556056 3.554726 2.462534 45 H 4.145812 4.707150 3.725302 2.417713 3.245382 46 H 4.338607 7.418164 6.386860 2.590282 3.061165 47 H 4.487547 8.573830 6.703904 3.866605 2.511859 48 H 3.169497 7.583620 5.752460 3.683028 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926385 10.234424 7.432142 5.485981 42 H 11.039989 12.288495 13.995234 11.657797 9.532403 43 H 9.621750 11.153638 13.138336 11.556385 9.225890 44 H 5.560153 6.821094 8.793614 8.039183 5.806141 45 H 4.832510 5.591481 7.306735 6.366948 4.284140 46 H 5.849701 6.833034 8.404943 6.367745 4.052714 47 H 5.452449 6.920025 8.816346 7.554666 5.195012 48 H 6.739088 8.085733 9.890800 8.069282 5.696021 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632111 6.216053 4.705942 0.000000 45 H 4.472212 7.182798 6.133118 1.771177 0.000000 46 H 3.471087 6.488720 6.182405 4.678389 4.365541 47 H 4.830412 6.896400 6.073999 4.789834 4.920345 48 H 3.436945 5.176188 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8172069278 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000006 0.000006 -0.000007 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3476 3330. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1633. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2379 575. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 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 0.000000804 0.000000520 0.000001953 2 9 -0.000001044 0.000000719 0.000001471 3 9 -0.000003040 0.000000051 -0.000001201 4 8 -0.000000645 -0.000000065 -0.000000618 5 7 0.000000602 -0.000000207 -0.000000160 6 7 0.000000288 -0.000000353 -0.000000943 7 7 0.000000205 -0.000000191 -0.000000573 8 7 0.000000392 0.000000102 0.000000314 9 7 0.000002990 -0.000001168 -0.000002369 10 6 0.000000130 -0.000000462 -0.000001391 11 6 -0.000000090 -0.000000122 -0.000000399 12 6 0.000000174 -0.000000014 0.000000259 13 6 -0.000000522 0.000000266 0.000000353 14 6 -0.000000753 0.000000194 0.000000891 15 6 -0.000001480 0.000000603 0.000000869 16 6 0.000000142 0.000000221 0.000001002 17 6 0.000001307 0.000000165 0.000001445 18 6 0.000001035 0.000000144 0.000000614 19 6 0.000002761 -0.000000904 -0.000001722 20 6 0.000001523 -0.000000207 -0.000000024 21 6 0.000002277 -0.000000260 0.000000195 22 6 0.000002711 -0.000000538 -0.000000417 23 6 0.000002296 -0.000000742 -0.000001193 24 6 0.000001590 -0.000000689 -0.000001390 25 6 0.000001186 -0.000000422 -0.000000823 26 6 -0.000001439 0.000000254 0.000000401 27 6 -0.000001830 0.000000134 -0.000000511 28 6 -0.000002721 0.000000268 -0.000000470 29 6 -0.000002694 0.000000424 0.000000090 30 6 -0.000002200 0.000000583 0.000000813 31 6 -0.000001452 0.000000468 0.000000682 32 1 0.000000314 -0.000000702 -0.000001863 33 1 -0.000000194 0.000000284 0.000000582 34 1 -0.000000391 0.000000035 -0.000000534 35 1 -0.000000621 0.000000534 0.000001519 36 1 0.000001838 0.000000291 0.000001682 37 1 0.000002613 -0.000000155 0.000000750 38 1 0.000003277 -0.000000555 -0.000000293 39 1 0.000001265 -0.000000820 -0.000001997 40 1 0.000000590 -0.000000407 -0.000000919 41 1 -0.000001807 -0.000000101 -0.000000996 42 1 -0.000003313 0.000000467 0.000000098 43 1 -0.000002278 0.000000718 0.000001297 44 1 0.000000379 0.000000233 0.000000913 45 1 0.000000717 -0.000000012 0.000000234 46 1 -0.000001424 0.000000287 0.000000285 47 1 -0.000001447 0.000000628 0.000001301 48 1 -0.000002023 0.000000501 0.000000797 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000061 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 15 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 113 DE= -1.18D-11 DEPred=-8.41D-12 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 ITU= -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 -1 Eigenvalues --- 0.00177 0.00247 0.00293 0.00357 0.00579 Eigenvalues --- 0.00773 0.00843 0.00963 0.01256 0.01612 Eigenvalues --- 0.01704 0.01827 0.01934 0.02012 0.02045 Eigenvalues --- 0.02082 0.02117 0.02122 0.02128 0.02151 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02228 Eigenvalues --- 0.02237 0.02244 0.02261 0.02290 0.02401 Eigenvalues --- 0.02445 0.02531 0.03688 0.04578 0.04649 Eigenvalues --- 0.04960 0.05123 0.05390 0.05535 0.05596 Eigenvalues --- 0.05629 0.05959 0.06522 0.07010 0.07305 Eigenvalues --- 0.08351 0.08593 0.09055 0.09477 0.12431 Eigenvalues --- 0.14571 0.15271 0.15667 0.15753 0.15928 Eigenvalues --- 0.15991 0.15996 0.16002 0.16012 0.16038 Eigenvalues --- 0.16064 0.16080 0.16137 0.16585 0.18363 Eigenvalues --- 0.18657 0.19473 0.20210 0.22044 0.22297 Eigenvalues --- 0.22889 0.23006 0.23633 0.23795 0.23868 Eigenvalues --- 0.24217 0.24555 0.24953 0.24977 0.25220 Eigenvalues --- 0.25434 0.25692 0.25834 0.26376 0.27168 Eigenvalues --- 0.29408 0.29730 0.30420 0.31128 0.32700 Eigenvalues --- 0.33570 0.33622 0.34457 0.34517 0.34543 Eigenvalues --- 0.34664 0.34888 0.35209 0.35282 0.35394 Eigenvalues --- 0.35442 0.35473 0.35497 0.35520 0.35673 Eigenvalues --- 0.35810 0.35958 0.36443 0.36965 0.37868 Eigenvalues --- 0.39021 0.41415 0.41659 0.42067 0.42337 Eigenvalues --- 0.43257 0.45153 0.45371 0.46044 0.46132 Eigenvalues --- 0.46421 0.46702 0.46920 0.47119 0.47699 Eigenvalues --- 0.48006 0.48780 0.49344 0.50771 0.52022 Eigenvalues --- 0.52597 0.53391 0.54442 0.55508 0.58520 Eigenvalues --- 0.62748 0.67378 1.23415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-4.33404777D-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= 1.77397189D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001811 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 -0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 -0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90465 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 -0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 -0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88872 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 -0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 -0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A70 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 -0.00000 0.00000 -0.00000 -0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06184 -0.00000 0.00000 -0.00000 -0.00000 2.06183 A76 2.10117 0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05463 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00001 -0.00001 3.13705 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95884 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04150 0.00000 0.00000 0.00001 0.00001 3.04151 D10 -0.01255 -0.00000 0.00000 -0.00000 -0.00000 -0.01255 D11 -3.13624 0.00000 0.00000 0.00001 0.00001 -3.13623 D12 -3.03452 -0.00000 0.00000 -0.00001 -0.00001 -3.03453 D13 0.12497 0.00000 0.00000 0.00000 0.00000 0.12497 D14 -1.34260 -0.00000 0.00000 -0.00001 -0.00001 -1.34262 D15 2.80390 -0.00000 0.00000 -0.00001 -0.00001 2.80388 D16 0.76579 -0.00000 0.00000 -0.00001 -0.00001 0.76578 D17 1.66666 -0.00000 0.00000 -0.00001 -0.00001 1.66665 D18 -0.47003 0.00000 0.00000 -0.00001 -0.00001 -0.47004 D19 -2.50813 0.00000 0.00000 -0.00001 -0.00001 -2.50814 D20 -0.00509 0.00000 0.00000 0.00000 0.00000 -0.00509 D21 3.12651 -0.00000 0.00000 -0.00000 -0.00000 3.12650 D22 -0.00202 -0.00000 0.00000 -0.00000 -0.00000 -0.00202 D23 -3.13341 0.00000 0.00000 0.00000 0.00000 -3.13341 D24 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D25 3.13129 -0.00000 0.00000 -0.00001 -0.00001 3.13129 D26 -0.00512 0.00000 0.00000 0.00000 0.00000 -0.00512 D27 3.14131 0.00000 0.00000 0.00000 0.00000 3.14131 D28 0.00890 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00000 -0.00000 0.00274 D84 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D85 0.00274 0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.12768 -0.00000 0.00000 -0.00000 -0.00000 -3.12768 D88 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D89 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D90 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D91 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D92 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13627 D93 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D96 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D97 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13549 -0.00000 0.00000 0.00000 0.00000 -3.13549 D99 3.13963 0.00000 0.00000 -0.00000 -0.00000 3.13963 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12453 -0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000091 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-7.300235D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890929 8.120039 6.735564 2 9 0 -1.792288 10.948074 2.995953 3 9 0 2.395533 9.331943 -0.055780 4 8 0 1.184357 8.321256 4.471353 5 7 0 1.088262 11.290214 4.951494 6 7 0 2.380362 11.058404 5.302345 7 7 0 2.202683 12.983960 4.100521 8 7 0 -0.465263 7.306581 6.529042 9 7 0 3.545371 3.962401 12.095254 10 6 0 2.996091 12.105572 4.768831 11 6 0 1.008428 12.429722 4.233433 12 6 0 0.044444 10.326073 5.219836 13 6 0 0.057020 9.133086 4.227818 14 6 0 -1.258198 8.307037 4.409635 15 6 0 -1.273059 7.083619 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157947 7.390884 8.100523 18 6 0 -0.863408 7.021895 7.818245 19 6 0 2.793426 4.484337 11.367637 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238781 6.213856 10.098963 22 6 0 0.646696 5.595310 10.963372 23 6 0 1.877534 5.119699 10.482014 24 6 0 2.200570 5.275802 9.125389 25 6 0 1.305194 5.895252 8.269618 26 6 0 0.174637 9.632801 2.797732 27 6 0 1.247079 9.243677 1.993659 28 6 0 1.349120 9.725638 0.697483 29 6 0 0.418740 10.595250 0.149050 30 6 0 -0.651659 10.995789 0.941799 31 6 0 -0.751201 10.512507 2.236059 32 1 0 4.063585 12.240949 4.877318 33 1 0 0.069810 12.810140 3.853157 34 1 0 1.018965 7.872689 5.320253 35 1 0 -2.098634 8.958668 4.150992 36 1 0 -2.715101 7.262414 9.017289 37 1 0 -1.179712 6.586935 10.490853 38 1 0 0.397440 5.479948 12.012697 39 1 0 3.150576 4.908579 8.751948 40 1 0 1.553080 6.010485 7.220107 41 1 0 1.996145 8.568483 2.387281 42 1 0 0.533563 10.950596 -0.868308 43 1 0 -1.405625 11.680481 0.570735 44 1 0 -0.909610 10.855335 5.177135 45 1 0 0.183255 9.948510 6.235614 46 1 0 -0.412627 6.443317 3.702533 47 1 0 -2.183888 6.499851 3.644639 48 1 0 -1.230632 7.386449 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815546 0.000000 3 F 8.691246 5.427965 0.000000 4 O 4.666380 4.235256 4.794097 0.000000 5 N 5.391371 3.498395 5.533225 3.009066 0.000000 6 N 6.202791 4.768923 5.629423 3.100476 1.358807 7 N 7.519712 4.617868 5.536178 4.786994 2.198833 8 N 2.566753 5.244443 7.459633 2.825756 4.557568 9 N 9.350839 12.652569 13.334231 9.093837 10.524615 10 C 7.376281 5.235597 5.597371 4.206177 2.082784 11 C 6.327639 3.401566 5.469703 4.119108 1.349246 12 C 3.972460 2.950614 5.860720 2.424649 1.446074 13 C 4.000683 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042831 5.860044 2.443376 3.833905 15 C 3.767952 3.930898 5.578226 2.919806 5.039314 16 C 1.742348 4.197275 7.167935 2.969642 4.318148 17 C 1.712320 6.232490 9.540816 5.020704 5.971518 18 C 2.547344 6.287463 8.829342 4.133203 5.499620 19 C 8.184517 11.527956 12.415799 8.054179 9.507599 20 C 3.979975 7.575144 9.565448 4.821160 6.289243 21 C 4.688269 8.676344 10.944445 6.175472 7.350298 22 C 6.063283 9.903559 11.766162 7.061599 8.292743 23 C 6.765808 10.172445 11.360300 6.845327 8.323752 24 C 6.302722 9.256758 10.039131 5.653984 7.404848 25 C 4.991036 7.933281 9.072593 4.508538 6.337398 26 C 5.214660 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644572 3.600323 28 C 7.550788 4.079922 1.348103 4.030078 4.540106 29 C 7.775780 3.621877 2.354912 4.943634 4.898439 30 C 6.844851 2.350077 3.612330 4.793937 4.380829 31 C 5.527015 1.360522 4.067947 3.680286 3.370763 32 H 8.294592 6.285087 5.964912 4.880446 3.124412 33 H 6.250704 2.769386 5.725962 4.666311 2.133955 34 H 4.165520 4.771112 5.738127 0.974269 3.438061 35 H 2.830379 2.320710 6.167155 3.359607 4.029046 36 H 2.443911 7.119842 10.617067 6.082142 6.871639 37 H 4.402370 8.693003 11.469477 6.695601 7.612426 38 H 6.755116 10.770190 12.824913 8.097169 9.170442 39 H 7.132956 9.697365 9.884954 5.816862 7.708557 40 H 4.943098 7.308539 8.042409 3.609885 5.765258 41 H 6.556842 4.514993 2.590546 2.250217 3.848020 42 H 8.806706 4.510222 2.597532 5.987398 5.856033 43 H 7.272413 2.562735 4.511868 5.762570 5.055970 44 H 3.719701 2.354841 6.374017 3.362200 2.057067 45 H 3.611629 3.923940 6.697460 2.600535 2.065955 46 H 4.260594 4.763985 5.509522 2.582266 5.225417 47 H 3.560721 4.512297 6.533371 3.917403 5.946630 48 H 4.658806 3.647503 4.815336 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866060 6.726685 0.000000 9 N 9.892123 12.128771 7.632263 0.000000 10 C 1.326771 1.359301 6.173300 10.967653 0.000000 11 C 2.214789 1.323288 5.804151 11.829617 2.083874 12 C 2.449414 3.602114 3.330339 10.001209 3.475952 13 C 3.203026 4.410137 2.984046 10.039976 4.215034 14 C 4.648233 5.826394 2.474176 10.050815 5.714619 15 C 5.693454 6.874759 3.148317 10.340970 6.713425 16 C 4.975647 6.488960 1.307299 8.894013 6.197609 17 C 6.471225 8.142335 2.311242 7.761457 7.739029 18 C 5.757187 7.666069 1.378989 6.862262 7.073785 19 C 8.954147 11.198373 6.480441 1.169301 10.083083 20 C 6.252305 8.352123 2.458021 5.398700 7.561362 21 C 7.303225 9.368904 3.740278 4.834670 8.578288 22 C 8.055943 10.203527 4.881412 3.514238 9.288461 23 C 7.896203 10.132905 5.088923 2.592984 9.093627 24 C 6.934441 9.201359 4.239309 3.514770 8.139915 25 C 6.051350 8.272644 2.855866 4.836300 7.326849 26 C 3.629140 4.128014 4.443360 11.399965 4.237975 27 C 3.940173 4.397927 5.220551 11.628252 4.353282 28 C 4.903517 4.788100 6.568935 12.959460 4.995246 29 C 5.533437 4.950002 7.231950 14.017214 5.501472 30 C 5.311444 4.698683 6.697932 13.837744 5.402210 31 C 4.416651 4.278988 5.365578 12.592385 4.795309 32 H 2.100548 2.149055 6.898308 10.995522 1.081499 33 H 3.241509 2.154194 6.142950 12.581501 3.146108 34 H 3.464463 5.386467 1.996141 8.220323 4.704296 35 H 5.078967 5.891252 3.324517 10.951200 6.020046 36 H 7.360305 9.005292 3.354861 7.717349 8.609488 37 H 7.719377 9.653956 4.089532 5.638146 8.979656 38 H 8.948742 11.053128 5.843913 3.495602 10.155072 39 H 7.093190 9.367287 4.875040 3.496971 8.227138 40 H 5.462938 7.667018 2.496226 5.650746 6.726152 41 H 3.852911 4.740705 4.980473 10.856373 4.379803 42 H 6.441991 5.622259 8.306460 15.031958 6.259021 43 H 6.091700 5.213285 7.450953 14.727377 6.097526 44 H 3.298611 3.921290 3.823448 10.734047 4.121202 45 H 2.632515 4.225005 2.736141 9.026223 3.836198 46 H 5.626652 7.055371 2.955867 9.605127 6.694587 47 H 6.660388 7.841780 3.453153 10.520264 7.714927 48 H 5.889607 6.772063 4.155998 11.298827 6.748031 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431184 1.551605 0.000000 14 C 4.707991 2.535707 1.563718 0.000000 15 C 5.859379 3.902152 2.550975 1.528008 0.000000 16 C 5.394842 2.910396 2.514708 1.500333 2.483947 17 C 7.097197 4.665214 4.789488 3.907882 4.700502 18 C 6.752721 4.300409 4.265616 3.664160 4.343744 19 C 10.826461 8.915058 8.948509 8.913052 9.234825 20 C 7.606429 5.292348 5.288231 4.924285 5.460381 21 C 8.636954 6.387208 6.563516 6.147282 6.741496 22 C 9.598548 7.465322 7.630941 7.343947 7.854141 23 C 9.655907 7.626078 7.650916 7.540937 7.912733 24 C 8.748201 6.738506 6.592393 6.587093 6.858823 25 C 7.686232 5.524748 5.327068 5.223711 5.555471 26 C 3.252570 2.522730 1.519439 2.531580 3.013198 27 C 3.901849 3.609173 2.533759 3.604254 3.642647 28 C 4.464425 4.744932 3.805773 4.752958 4.655994 29 C 4.516106 5.091702 4.348001 5.118654 5.136578 30 C 3.955617 4.385736 3.843151 4.429804 4.712375 31 C 3.280474 3.093660 2.554042 3.137766 3.689550 32 H 3.127972 4.465150 5.112067 6.634438 7.549209 33 H 1.081818 2.835321 3.696115 4.727707 5.892802 34 H 4.684853 2.641755 1.925449 2.490654 3.034816 35 H 4.659275 2.757717 2.164063 1.094464 2.151424 36 H 7.965614 5.605510 5.841498 4.944116 5.710941 37 H 8.836369 6.577487 6.872991 6.320295 7.014781 38 H 10.449384 8.351797 8.606140 8.278897 8.827537 39 H 9.031799 7.174477 6.919848 7.059922 7.207094 40 H 7.100949 4.990127 4.576311 4.590881 4.797948 41 H 4.392383 3.862852 2.732500 3.840445 3.757394 42 H 5.333017 6.139606 5.431476 6.168913 6.103257 43 H 4.450210 5.054825 4.690715 5.112632 5.449399 44 H 2.654833 1.091861 2.191283 2.684101 4.146067 45 H 3.293335 1.092533 2.170737 2.847178 4.224127 46 H 6.175622 4.193676 2.780531 2.165280 1.092562 47 H 6.760247 4.699647 3.506522 2.169802 1.092244 48 H 5.800587 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326448 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761041 2.450627 2.426210 25 C 4.153830 3.776090 2.485135 3.715271 1.403666 26 C 3.852214 6.211822 5.753253 10.334797 6.777230 27 C 4.871326 7.233314 6.581510 10.626099 7.424088 28 C 6.121986 8.517958 7.931630 11.975369 8.805236 29 C 6.565183 8.951715 8.557413 12.993810 9.577493 30 C 5.853061 8.155463 7.944947 12.765803 9.093029 31 C 4.509653 6.790832 6.584661 11.501693 7.752116 32 H 7.064420 8.521716 7.756471 10.193262 8.079514 33 H 5.514237 7.236806 7.077895 11.541425 8.081078 34 H 2.488365 4.249094 3.241472 7.155452 3.851219 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938324 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771261 4.056150 2.687030 4.590163 2.152315 41 H 4.901614 7.161310 6.329641 9.897612 6.990265 42 H 7.629184 10.017769 9.635477 14.022761 10.651790 43 H 6.494494 8.698524 8.632660 13.637801 9.852164 44 H 3.084757 4.701805 4.655412 9.624158 5.808408 45 H 2.638944 3.937075 3.487879 7.937748 4.365937 46 H 2.766976 4.825592 4.180555 8.536405 5.059806 47 H 2.708563 4.544173 4.408535 9.406416 5.572401 48 H 3.437494 5.731135 5.398194 10.209329 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072675 9.121505 9.072824 7.945256 6.722275 27 C 8.779724 9.701896 9.458162 8.216736 7.113578 28 C 10.160801 11.087899 10.827324 9.568470 8.485931 29 C 10.891727 11.916414 11.784731 10.585183 9.424405 30 C 10.338811 11.457872 11.486555 10.383863 9.140114 31 C 8.975870 10.114294 10.197470 9.143244 7.870937 32 H 9.061003 9.637412 9.322212 8.368405 7.706121 33 H 9.089350 10.146020 10.312734 9.439429 8.297408 34 H 5.212458 6.096706 5.912686 4.755951 3.562434 35 H 6.809655 8.078214 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275315 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367151 9.176607 8.799596 7.502376 6.498113 42 H 11.971393 12.987707 12.831033 11.612759 10.471562 43 H 11.046838 12.216719 12.331116 11.278593 10.004509 44 H 6.798363 7.973111 8.295025 7.509536 6.250699 45 H 5.389918 6.443355 6.649805 5.852739 4.671704 46 H 6.402905 7.386546 7.277236 6.131823 4.910148 47 H 6.747113 7.899003 8.071534 7.124633 5.824918 48 H 7.806619 8.904873 8.910327 7.801077 6.525437 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123576 5.023130 5.582664 6.192717 6.266759 33 H 3.349686 4.190866 4.594460 4.329885 3.505480 34 H 3.189671 3.605257 4.991236 5.874858 5.631661 35 H 2.730115 3.991129 4.939835 5.003110 4.067249 36 H 7.256184 8.303954 9.581469 9.978698 9.132876 37 H 8.384252 9.227670 10.590399 11.206004 10.530967 38 H 10.109967 10.736325 12.122940 12.919478 12.413296 39 H 8.162548 8.251718 9.556345 10.668225 10.607052 40 H 5.880365 6.153286 7.509234 8.503332 8.314523 41 H 2.149218 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380250 2.164221 1.083953 44 H 2.886476 4.169325 5.142505 5.207091 4.245508 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366951 3.676533 4.786200 5.527835 5.329521 47 H 4.011891 4.693171 5.619037 5.980393 5.465028 48 H 2.673081 3.129213 3.896206 4.276423 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757250 0.000000 33 H 2.927146 4.162106 0.000000 34 H 4.428813 5.342996 5.237527 0.000000 35 H 2.810153 7.019534 4.429976 3.502277 0.000000 36 H 7.772071 9.374207 8.074729 5.289967 5.190198 37 H 9.150703 9.537915 9.184149 5.763891 6.831059 38 H 11.055709 10.491205 10.973475 7.134445 8.952000 39 H 9.438469 8.343261 9.794077 5.010613 8.070082 40 H 7.100609 7.114069 7.731219 2.713398 5.607697 41 H 3.368978 4.895059 4.883770 3.168807 4.475504 42 H 3.388161 6.865733 5.095606 6.928738 6.007462 43 H 2.136758 6.983770 3.771914 6.552544 4.550468 44 H 2.965224 5.171314 2.556060 3.554725 2.462538 45 H 4.145811 4.707144 3.725305 2.417712 3.245374 46 H 4.338604 7.418163 6.386852 2.590286 3.061165 47 H 4.487549 8.573834 6.703908 3.866605 2.511861 48 H 3.169497 7.583635 5.752455 3.683032 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797349 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926393 10.234430 7.432133 5.485971 42 H 11.039996 12.288506 13.995242 11.657789 9.532396 43 H 9.621762 11.153653 13.138347 11.556378 9.225884 44 H 5.560185 6.821129 8.793639 8.039174 5.806131 45 H 4.832524 5.591504 7.306751 6.366933 4.284120 46 H 5.849696 6.833033 8.404947 6.367765 4.052737 47 H 5.452436 6.920014 8.816341 7.554685 5.195034 48 H 6.739082 8.085731 9.890802 8.069299 5.696039 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632105 6.216044 4.705934 0.000000 45 H 4.472216 7.182799 6.133117 1.771176 0.000000 46 H 3.471081 6.488715 6.182401 4.678392 4.365542 47 H 4.830411 6.896402 6.074002 4.789840 4.920343 48 H 3.436949 5.176188 4.688480 4.427334 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417643 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8166004850 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000002 -0.000005 0.000005 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1826. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2908 2738. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1826. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2328 2274. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 Conv=0.42D-08 -V/T= 2.0065 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000587 0.000000515 0.000001808 2 9 -0.000000976 0.000000561 0.000001452 3 9 -0.000003199 0.000000081 -0.000001096 4 8 -0.000000626 -0.000000089 -0.000000484 5 7 -0.000000062 -0.000000077 -0.000000256 6 7 0.000000445 -0.000000389 -0.000001087 7 7 -0.000000095 -0.000000332 -0.000000885 8 7 0.000000444 0.000000026 0.000000446 9 7 0.000003125 -0.000001172 -0.000002232 10 6 0.000000465 -0.000000405 -0.000001151 11 6 0.000000131 0.000000073 0.000000165 12 6 0.000000186 0.000000159 0.000000377 13 6 -0.000000601 0.000000117 0.000000144 14 6 -0.000000650 0.000000507 0.000000933 15 6 -0.000001414 0.000000383 0.000000800 16 6 0.000000021 0.000000404 0.000000971 17 6 0.000001387 0.000000327 0.000001346 18 6 0.000001156 -0.000000041 0.000000539 19 6 0.000002643 -0.000001012 -0.000001833 20 6 0.000001534 -0.000000245 -0.000000015 21 6 0.000002325 -0.000000281 0.000000123 22 6 0.000002685 -0.000000507 -0.000000422 23 6 0.000002367 -0.000000695 -0.000001223 24 6 0.000001518 -0.000000642 -0.000001375 25 6 0.000001151 -0.000000439 -0.000000781 26 6 -0.000001317 0.000000253 0.000000044 27 6 -0.000002003 0.000000097 -0.000000449 28 6 -0.000002449 0.000000126 -0.000000540 29 6 -0.000002812 0.000000443 0.000000164 30 6 -0.000002219 0.000000557 0.000000762 31 6 -0.000001550 0.000000447 0.000000871 32 1 0.000000420 -0.000000646 -0.000001932 33 1 -0.000000085 0.000000087 0.000000499 34 1 -0.000000046 -0.000000243 -0.000000392 35 1 -0.000000743 0.000000614 0.000001451 36 1 0.000001886 0.000000287 0.000001719 37 1 0.000002611 -0.000000102 0.000000722 38 1 0.000003313 -0.000000558 -0.000000290 39 1 0.000001249 -0.000000814 -0.000001953 40 1 0.000000533 -0.000000359 -0.000000944 41 1 -0.000001811 -0.000000038 -0.000000968 42 1 -0.000003262 0.000000506 0.000000071 43 1 -0.000002300 0.000000764 0.000001293 44 1 0.000000226 0.000000285 0.000000964 45 1 0.000000741 -0.000000063 0.000000186 46 1 -0.000001455 0.000000294 0.000000258 47 1 -0.000001476 0.000000644 0.000001342 48 1 -0.000001998 0.000000590 0.000000857 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003313 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000360 RMS 0.000000052 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 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 114 DE= -1.36D-12 DEPred=-7.30D-12 R= 1.87D-01 Trust test= 1.87D-01 RLast= 5.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 ITU= -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00171 0.00273 0.00310 0.00356 0.00581 Eigenvalues --- 0.00772 0.00846 0.00965 0.01261 0.01617 Eigenvalues --- 0.01705 0.01827 0.01934 0.01988 0.02045 Eigenvalues --- 0.02064 0.02117 0.02122 0.02128 0.02149 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02227 Eigenvalues --- 0.02236 0.02245 0.02261 0.02290 0.02392 Eigenvalues --- 0.02443 0.02528 0.03677 0.04574 0.04637 Eigenvalues --- 0.04953 0.05129 0.05389 0.05528 0.05595 Eigenvalues --- 0.05627 0.05962 0.06502 0.07012 0.07315 Eigenvalues --- 0.08344 0.08611 0.09040 0.09473 0.12477 Eigenvalues --- 0.14571 0.15194 0.15667 0.15770 0.15929 Eigenvalues --- 0.15991 0.15996 0.16002 0.16013 0.16037 Eigenvalues --- 0.16060 0.16081 0.16135 0.16583 0.18240 Eigenvalues --- 0.18851 0.19524 0.20261 0.22044 0.22285 Eigenvalues --- 0.22890 0.22978 0.23559 0.23798 0.23879 Eigenvalues --- 0.24196 0.24561 0.24956 0.24975 0.25218 Eigenvalues --- 0.25445 0.25714 0.25834 0.26372 0.27183 Eigenvalues --- 0.29441 0.29729 0.30500 0.31156 0.32766 Eigenvalues --- 0.33579 0.33639 0.34459 0.34517 0.34544 Eigenvalues --- 0.34667 0.34893 0.35202 0.35282 0.35394 Eigenvalues --- 0.35438 0.35472 0.35496 0.35520 0.35686 Eigenvalues --- 0.35818 0.35958 0.36446 0.36978 0.38103 Eigenvalues --- 0.39027 0.41441 0.41690 0.42084 0.42340 Eigenvalues --- 0.43249 0.45149 0.45335 0.46049 0.46070 Eigenvalues --- 0.46421 0.46702 0.46921 0.47122 0.47697 Eigenvalues --- 0.48005 0.48782 0.49351 0.50760 0.52019 Eigenvalues --- 0.52702 0.53393 0.54454 0.55504 0.58513 Eigenvalues --- 0.62772 0.67399 1.23494 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-3.26590187D-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= 1.70780341D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54754 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90465 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000084 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-5.931660D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890922 8.120055 6.735567 2 9 0 -1.792284 10.948068 2.995956 3 9 0 2.395541 9.331945 -0.055776 4 8 0 1.184364 8.321256 4.471356 5 7 0 1.088253 11.290220 4.951495 6 7 0 2.380360 11.058415 5.302326 7 7 0 2.202654 12.983977 4.100516 8 7 0 -0.465263 7.306574 6.529040 9 7 0 3.545362 3.962384 12.095251 10 6 0 2.996076 12.105590 4.768810 11 6 0 1.008403 12.429733 4.233442 12 6 0 0.044445 10.326070 5.219840 13 6 0 0.057026 9.133084 4.227820 14 6 0 -1.258192 8.307034 4.409633 15 6 0 -1.273049 7.083615 3.494302 16 6 0 -1.414258 7.885437 5.841030 17 6 0 -2.157941 7.390899 8.100526 18 6 0 -0.863406 7.021897 7.818245 19 6 0 2.793418 4.484322 11.367635 20 6 0 0.071501 6.373063 8.738634 21 6 0 -0.238774 6.213872 10.098966 22 6 0 0.646700 5.595322 10.963375 23 6 0 1.877528 5.119689 10.482012 24 6 0 2.200556 5.275774 9.125384 25 6 0 1.305183 5.895229 8.269613 26 6 0 0.174643 9.632800 2.797734 27 6 0 1.247087 9.243678 1.993662 28 6 0 1.349127 9.725639 0.697486 29 6 0 0.418746 10.595250 0.149053 30 6 0 -0.651654 10.995787 0.941802 31 6 0 -0.751196 10.512504 2.236061 32 1 0 4.063571 12.240972 4.877283 33 1 0 0.069779 12.810146 3.853178 34 1 0 1.018972 7.872684 5.320255 35 1 0 -2.098628 8.958664 4.150987 36 1 0 -2.715093 7.262438 9.017294 37 1 0 -1.179697 6.586970 10.490860 38 1 0 0.397452 5.479974 12.012704 39 1 0 3.150555 4.908534 8.751940 40 1 0 1.553062 6.010449 7.220099 41 1 0 1.996154 8.568486 2.387285 42 1 0 0.533570 10.950597 -0.868304 43 1 0 -1.405621 11.680478 0.570738 44 1 0 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6.232479 9.540813 5.020701 5.971505 18 C 2.547344 6.287456 8.829341 4.133202 5.499619 19 C 8.184518 11.527953 12.415800 8.054178 9.507613 20 C 3.979976 7.575138 9.565448 4.821160 6.289248 21 C 4.688270 8.676334 10.944441 6.175467 7.350291 22 C 6.063284 9.903550 11.766159 7.061594 8.292740 23 C 6.765808 10.172442 11.360300 6.845327 8.323763 24 C 6.302722 9.256759 10.039135 5.653988 7.404872 25 C 4.991036 7.933281 9.072597 4.508543 6.337421 26 C 5.214654 2.374453 3.628418 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644572 3.600325 28 C 7.550784 4.079922 1.348103 4.030079 4.540106 29 C 7.775773 3.621877 2.354912 4.943634 4.898435 30 C 6.844842 2.350077 3.612331 4.793937 4.380823 31 C 5.527005 1.360522 4.067947 3.680286 3.370756 32 H 8.294586 6.285065 5.964883 4.880450 3.124413 33 H 6.250669 2.769376 5.725991 4.666323 2.133954 34 H 4.165522 4.771113 5.738126 0.974269 3.438072 35 H 2.830379 2.320705 6.167151 3.359607 4.029042 36 H 2.443912 7.119829 10.617064 6.082139 6.871623 37 H 4.402370 8.692987 11.469470 6.695592 7.612406 38 H 6.755117 10.770178 12.824907 8.097162 9.170433 39 H 7.132956 9.697370 9.884962 5.816870 7.708592 40 H 4.943096 7.308544 8.042417 3.609897 5.765293 41 H 6.556840 4.514993 2.590546 2.250217 3.848025 42 H 8.806700 4.510223 2.597531 5.987398 5.856029 43 H 7.272403 2.562736 4.511869 5.762570 5.055961 44 H 3.719672 2.354845 6.374026 3.362200 2.057067 45 H 3.611620 3.923942 6.697458 2.600531 2.065956 46 H 4.260601 4.763986 5.509526 2.582267 5.225421 47 H 3.560735 4.512295 6.533370 3.917404 5.946629 48 H 4.658813 3.647504 4.815332 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866076 6.726694 0.000000 9 N 9.892154 12.128800 7.632262 0.000000 10 C 1.326771 1.359301 6.173316 10.967691 0.000000 11 C 2.214789 1.323288 5.804155 11.829632 2.083874 12 C 2.449415 3.602114 3.330340 10.001210 3.475953 13 C 3.203021 4.410137 2.984047 10.039975 4.215030 14 C 4.648232 5.826389 2.474175 10.050813 5.714616 15 C 5.693451 6.874757 3.148312 10.340962 6.713422 16 C 4.975652 6.488957 1.307299 8.894012 6.197612 17 C 6.471226 8.142321 2.311242 7.761457 7.739026 18 C 5.757199 7.666070 1.378988 6.862262 7.073796 19 C 8.954177 11.198400 6.480441 1.169301 10.083119 20 C 6.252324 8.352134 2.458021 5.398700 7.561382 21 C 7.303233 9.368901 3.740277 4.834670 8.578296 22 C 8.055957 10.203532 4.881411 3.514238 9.288476 23 C 7.896230 10.132928 5.088922 2.592984 9.093659 24 C 6.934481 9.201396 4.239309 3.514770 8.139961 25 C 6.051387 8.272677 2.855866 4.836300 7.326891 26 C 3.629124 4.128009 4.443360 11.399965 4.237961 27 C 3.940157 4.397929 5.220552 11.628251 4.353269 28 C 4.903497 4.788099 6.568935 12.959460 4.995227 29 C 5.533414 4.949991 7.231949 14.017214 5.501447 30 C 5.311422 4.698665 6.697930 13.837743 5.402184 31 C 4.416632 4.278972 5.365576 12.592383 4.795288 32 H 2.100548 2.149055 6.898327 10.995573 1.081499 33 H 3.241508 2.154194 6.142947 12.581507 3.146108 34 H 3.464474 5.386482 1.996145 8.220321 4.704309 35 H 5.078963 5.891241 3.324518 10.951199 6.020038 36 H 7.360304 9.005274 3.354861 7.717348 8.609483 37 H 7.719372 9.653937 4.089531 5.638147 8.979649 38 H 8.948748 11.053123 5.843912 3.495602 10.155079 39 H 7.093241 9.367339 4.875040 3.496971 8.227198 40 H 5.462988 7.667064 2.496225 5.650746 6.726207 41 H 3.852898 4.740714 4.980475 10.856373 4.379796 42 H 6.441966 5.622246 8.306459 15.031958 6.258994 43 H 6.091678 5.213261 7.450951 14.727376 6.097497 44 H 3.298613 3.921289 3.823441 10.734041 4.121203 45 H 2.632520 4.225007 2.736144 9.026221 3.836202 46 H 5.626653 7.055376 2.955860 9.605116 6.694589 47 H 6.660387 7.841776 3.453149 10.520257 7.714924 48 H 5.889597 6.772058 4.155993 11.298818 6.748022 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431187 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394836 2.910392 2.514706 1.500332 2.483947 17 C 7.097177 4.665199 4.789482 3.907881 4.700506 18 C 6.752716 4.300403 4.265613 3.664159 4.343743 19 C 10.826474 8.915058 8.948508 8.913050 9.234818 20 C 7.606431 5.292344 5.288229 4.924284 5.460377 21 C 8.636941 6.387195 6.563510 6.147280 6.741496 22 C 9.598542 7.465312 7.630936 7.343945 7.854140 23 C 9.655918 7.626078 7.650914 7.540935 7.912726 24 C 8.748225 6.738515 6.592396 6.587092 6.858812 25 C 7.686254 5.524757 5.327072 5.223709 5.555460 26 C 3.252575 2.522731 1.519439 2.531579 3.013199 27 C 3.901863 3.609175 2.533759 3.604253 3.642647 28 C 4.464437 4.744934 3.805773 4.752956 4.655994 29 C 4.516111 5.091703 4.348000 5.118652 5.136578 30 C 3.955615 4.385737 3.843151 4.429801 4.712375 31 C 3.280471 3.093661 2.554041 3.137764 3.689550 32 H 3.127972 4.465151 5.112062 6.634435 7.549204 33 H 1.081818 2.835319 3.696120 4.727702 5.892804 34 H 4.684866 2.641759 1.925451 2.490657 3.034814 35 H 4.659267 2.757718 2.164063 1.094464 2.151424 36 H 7.965589 5.605493 5.841492 4.944115 5.710947 37 H 8.836342 6.577465 6.872980 6.320292 7.014784 38 H 10.449369 8.351782 8.606133 8.278895 8.827537 39 H 9.031836 7.174493 6.919856 7.059920 7.207080 40 H 7.100985 4.990146 4.576321 4.590879 4.797933 41 H 4.392400 3.862854 2.732500 3.840445 3.757395 42 H 5.333022 6.139607 5.431475 6.168911 6.103257 43 H 4.450202 5.054825 4.690714 5.112629 5.449399 44 H 2.654831 1.091862 2.191284 2.684096 4.146064 45 H 3.293334 1.092533 2.170737 2.847181 4.224128 46 H 6.175629 4.193677 2.780532 2.165280 1.092561 47 H 6.760244 4.699646 3.506522 2.169802 1.092244 48 H 5.800588 4.238800 2.808478 2.169882 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485134 3.715271 1.403666 26 C 3.852212 6.211817 5.753251 10.334796 6.777228 27 C 4.871326 7.233311 6.581508 10.626099 7.424087 28 C 6.121984 8.517954 7.931629 11.975369 8.805235 29 C 6.565180 8.951709 8.557410 12.993810 9.577491 30 C 5.853058 8.155455 7.944943 12.765802 9.093026 31 C 4.509649 6.790824 6.584657 11.501692 7.752113 32 H 7.064425 8.521720 7.756488 10.193311 8.079543 33 H 5.514225 7.236776 7.077882 11.541430 8.081071 34 H 2.488369 4.249094 3.241472 7.155450 3.851218 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161308 6.329640 9.897612 6.990265 42 H 7.629181 10.017763 9.635474 14.022761 10.651788 43 H 6.494489 8.698516 8.632655 13.637800 9.852161 44 H 3.084744 4.701778 4.655396 9.624152 5.808396 45 H 2.638944 3.937064 3.487874 7.937747 4.365933 46 H 2.766976 4.825596 4.180552 8.536395 5.059800 47 H 2.708565 4.544183 4.408536 9.406409 5.572399 48 H 3.437493 5.731139 5.398193 10.209321 6.506415 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121500 9.072823 7.945259 6.722278 27 C 8.779719 9.701892 9.458162 8.216740 7.113582 28 C 10.160796 11.087894 10.827324 9.568474 8.485935 29 C 10.891720 11.916409 11.784729 10.585186 9.424408 30 C 10.338803 11.457865 11.486553 10.383866 9.140117 31 C 8.975862 10.114287 10.197468 9.143246 7.870939 32 H 9.061020 9.637437 9.322255 8.368462 7.706171 33 H 9.089329 10.146005 10.312736 9.439444 8.297421 34 H 5.212453 6.096702 5.912685 4.755953 3.562438 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176603 8.799596 7.502380 6.498118 42 H 11.971386 12.987701 12.831032 11.612762 10.471564 43 H 11.046830 12.216712 12.331114 11.278595 10.004511 44 H 6.798341 7.973093 8.295017 7.509536 6.250699 45 H 5.389905 6.443344 6.649803 5.852746 4.671713 46 H 6.402903 7.386542 7.277226 6.131809 4.910134 47 H 6.747117 7.899005 8.071529 7.124621 5.824906 48 H 7.806618 8.904870 8.910319 7.801066 6.525427 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408126 1.386641 0.000000 29 C 2.828675 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123558 5.023109 5.582634 6.192682 6.266725 33 H 3.349699 4.190889 4.594486 4.329906 3.505492 34 H 3.189673 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991127 4.939832 5.003105 4.067244 36 H 7.256178 8.303950 9.581464 9.978691 9.132867 37 H 8.384241 9.227662 10.590390 11.205993 10.530955 38 H 10.109959 10.736318 12.122933 12.919470 12.413287 39 H 8.162555 8.251725 9.556352 10.668232 10.607059 40 H 5.880373 6.153295 7.509242 8.503338 8.314529 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872928 3.380251 2.164221 1.083953 44 H 2.886482 4.169332 5.142514 5.207100 4.245516 45 H 3.452359 4.429749 5.663903 6.125356 5.460619 46 H 3.366954 3.676537 4.786204 5.527839 5.329524 47 H 4.011891 4.693170 5.619036 5.980391 5.465026 48 H 2.673080 3.129210 3.896203 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757225 0.000000 33 H 2.927153 4.162106 0.000000 34 H 4.428814 5.343009 5.237538 0.000000 35 H 2.810148 7.019527 4.429965 3.502281 0.000000 36 H 7.772062 9.374208 8.074693 5.289967 5.190198 37 H 9.150690 9.537916 9.184112 5.763884 6.831058 38 H 11.055699 10.491223 10.973451 7.134439 8.951999 39 H 9.438475 8.343333 9.794105 5.010618 8.070083 40 H 7.100616 7.114131 7.731246 2.713408 5.607697 41 H 3.368978 4.895044 4.883794 3.168807 4.475503 42 H 3.388161 6.865693 5.095627 6.928739 6.007458 43 H 2.136758 6.983734 3.771918 6.552546 4.550463 44 H 2.965231 5.171316 2.556056 3.554726 2.462535 45 H 4.145812 4.707150 3.725302 2.417712 3.245381 46 H 4.338607 7.418164 6.386859 2.590282 3.061165 47 H 4.487547 8.573830 6.703904 3.866605 2.511860 48 H 3.169497 7.583621 5.752459 3.683028 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673071 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472394 0.000000 41 H 8.237635 8.926385 10.234424 7.432141 5.485980 42 H 11.039990 12.288495 13.995235 11.657796 9.532402 43 H 9.621752 11.153640 13.138337 11.556384 9.225890 44 H 5.560156 6.821097 8.793616 8.039182 5.806140 45 H 4.832511 5.591482 7.306735 6.366947 4.284139 46 H 5.849700 6.833035 8.404945 6.367747 4.052716 47 H 5.452448 6.920025 8.816346 7.554668 5.195014 48 H 6.739088 8.085733 9.890801 8.069284 5.696023 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955443 2.522703 0.000000 44 H 4.632110 6.216053 4.705942 0.000000 45 H 4.472212 7.182798 6.133118 1.771176 0.000000 46 H 3.471086 6.488719 6.182405 4.678390 4.365541 47 H 4.830411 6.896400 6.074000 4.789835 4.920345 48 H 3.436946 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417648 0.0696916 0.0646158 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8171454499 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000003 0.000004 -0.000005 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 410. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1651 1392. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 410. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2825 1523. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 4 cycles NFock= 4 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 0.000000774 0.000000519 0.000001934 2 9 -0.000001028 0.000000670 0.000001489 3 9 -0.000003045 0.000000051 -0.000001202 4 8 -0.000000640 -0.000000085 -0.000000539 5 7 0.000000522 -0.000000160 -0.000000164 6 7 0.000000318 -0.000000361 -0.000000938 7 7 0.000000185 -0.000000188 -0.000000591 8 7 0.000000387 0.000000103 0.000000310 9 7 0.000002999 -0.000001175 -0.000002333 10 6 0.000000145 -0.000000479 -0.000001397 11 6 -0.000000082 -0.000000103 -0.000000314 12 6 0.000000198 -0.000000004 0.000000274 13 6 -0.000000588 0.000000216 0.000000298 14 6 -0.000000696 0.000000269 0.000000903 15 6 -0.000001476 0.000000567 0.000000863 16 6 0.000000144 0.000000225 0.000001007 17 6 0.000001310 0.000000188 0.000001432 18 6 0.000001060 0.000000115 0.000000607 19 6 0.000002771 -0.000000911 -0.000001768 20 6 0.000001525 -0.000000206 -0.000000028 21 6 0.000002286 -0.000000267 0.000000184 22 6 0.000002713 -0.000000533 -0.000000435 23 6 0.000002294 -0.000000740 -0.000001175 24 6 0.000001570 -0.000000683 -0.000001378 25 6 0.000001178 -0.000000420 -0.000000813 26 6 -0.000001423 0.000000262 0.000000317 27 6 -0.000001841 0.000000126 -0.000000514 28 6 -0.000002707 0.000000260 -0.000000471 29 6 -0.000002699 0.000000419 0.000000086 30 6 -0.000002192 0.000000577 0.000000818 31 6 -0.000001475 0.000000481 0.000000723 32 1 0.000000327 -0.000000695 -0.000001870 33 1 -0.000000169 0.000000269 0.000000546 34 1 -0.000000351 -0.000000001 -0.000000522 35 1 -0.000000644 0.000000558 0.000001498 36 1 0.000001845 0.000000290 0.000001688 37 1 0.000002610 -0.000000147 0.000000747 38 1 0.000003284 -0.000000558 -0.000000292 39 1 0.000001261 -0.000000820 -0.000001989 40 1 0.000000582 -0.000000400 -0.000000924 41 1 -0.000001817 -0.000000085 -0.000000998 42 1 -0.000003306 0.000000472 0.000000095 43 1 -0.000002283 0.000000723 0.000001299 44 1 0.000000343 0.000000244 0.000000912 45 1 0.000000729 -0.000000016 0.000000229 46 1 -0.000001427 0.000000289 0.000000281 47 1 -0.000001452 0.000000629 0.000001308 48 1 -0.000002016 0.000000515 0.000000809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000326 RMS 0.000000045 Search for a local minimum. Step number 115 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 17 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 115 DE= -2.27D-12 DEPred=-5.93D-12 R= 3.83D-01 Trust test= 3.83D-01 RLast= 5.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 -1 ITU= 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 -1 Eigenvalues --- 0.00180 0.00268 0.00296 0.00357 0.00583 Eigenvalues --- 0.00761 0.00846 0.00962 0.01262 0.01616 Eigenvalues --- 0.01704 0.01826 0.01933 0.02015 0.02045 Eigenvalues --- 0.02085 0.02114 0.02122 0.02128 0.02152 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02228 Eigenvalues --- 0.02237 0.02245 0.02261 0.02289 0.02413 Eigenvalues --- 0.02440 0.02530 0.03690 0.04573 0.04653 Eigenvalues --- 0.04947 0.05131 0.05389 0.05519 0.05594 Eigenvalues --- 0.05630 0.05962 0.06473 0.07018 0.07320 Eigenvalues --- 0.08363 0.08628 0.09042 0.09478 0.12442 Eigenvalues --- 0.14572 0.15281 0.15665 0.15774 0.15928 Eigenvalues --- 0.15991 0.15996 0.16002 0.16013 0.16038 Eigenvalues --- 0.16064 0.16083 0.16139 0.16557 0.18364 Eigenvalues --- 0.18702 0.19534 0.20230 0.22045 0.22299 Eigenvalues --- 0.22896 0.22973 0.23598 0.23796 0.23872 Eigenvalues --- 0.24267 0.24563 0.24955 0.24978 0.25221 Eigenvalues --- 0.25436 0.25719 0.25815 0.26359 0.27235 Eigenvalues --- 0.29472 0.29739 0.30550 0.31142 0.32756 Eigenvalues --- 0.33572 0.33646 0.34463 0.34518 0.34543 Eigenvalues --- 0.34673 0.34901 0.35215 0.35287 0.35394 Eigenvalues --- 0.35442 0.35473 0.35497 0.35520 0.35694 Eigenvalues --- 0.35822 0.35959 0.36454 0.36990 0.38274 Eigenvalues --- 0.39026 0.41418 0.41646 0.42033 0.42338 Eigenvalues --- 0.43293 0.45155 0.45363 0.46051 0.46162 Eigenvalues --- 0.46388 0.46704 0.46923 0.47122 0.47693 Eigenvalues --- 0.48005 0.48777 0.49473 0.50765 0.51979 Eigenvalues --- 0.52594 0.53399 0.54484 0.55509 0.58502 Eigenvalues --- 0.62770 0.67394 1.23563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.45601752D-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= 1.79612894D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54754 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 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2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 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0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000069 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-4.109785D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890928 8.120041 6.735564 2 9 0 -1.792287 10.948074 2.995954 3 9 0 2.395534 9.331942 -0.055780 4 8 0 1.184358 8.321256 4.471353 5 7 0 1.088261 11.290215 4.951495 6 7 0 2.380362 11.058405 5.302342 7 7 0 2.202678 12.983964 4.100522 8 7 0 -0.465263 7.306580 6.529041 9 7 0 3.545370 3.962399 12.095253 10 6 0 2.996088 12.105576 4.768828 11 6 0 1.008423 12.429725 4.233436 12 6 0 0.044444 10.326072 5.219837 13 6 0 0.057022 9.133085 4.227818 14 6 0 -1.258197 8.307037 4.409634 15 6 0 -1.273057 7.083619 3.494301 16 6 0 -1.414261 7.885437 5.841031 17 6 0 -2.157947 7.390886 8.100523 18 6 0 -0.863408 7.021895 7.818244 19 6 0 2.793425 4.484335 11.367637 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238780 6.213859 10.098963 22 6 0 0.646697 5.595312 10.963372 23 6 0 1.877533 5.119698 10.482013 24 6 0 2.200567 5.275797 9.125388 25 6 0 1.305192 5.895248 8.269617 26 6 0 0.174638 9.632801 2.797732 27 6 0 1.247081 9.243677 1.993659 28 6 0 1.349121 9.725638 0.697483 29 6 0 0.418741 10.595249 0.149050 30 6 0 -0.651658 10.995789 0.941800 31 6 0 -0.751200 10.512507 2.236059 32 1 0 4.063583 12.240953 4.877312 33 1 0 0.069804 12.810142 3.853163 34 1 0 1.018966 7.872688 5.320254 35 1 0 -2.098633 8.958668 4.150991 36 1 0 -2.715100 7.262417 9.017289 37 1 0 -1.179709 6.586942 10.490854 38 1 0 0.397443 5.479953 12.012698 39 1 0 3.150572 4.908571 8.751947 40 1 0 1.553076 6.010478 7.220106 41 1 0 1.996146 8.568483 2.387281 42 1 0 0.533564 10.950595 -0.868307 43 1 0 -1.405624 11.680480 0.570736 44 1 0 -0.909611 10.855333 5.177137 45 1 0 0.183257 9.948509 6.235615 46 1 0 -0.412625 6.443316 3.702533 47 1 0 -2.183887 6.499851 3.644638 48 1 0 -1.230630 7.386449 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815544 0.000000 3 F 8.691245 5.427965 0.000000 4 O 4.666380 4.235256 4.794097 0.000000 5 N 5.391368 3.498393 5.533227 3.009068 0.000000 6 N 6.202791 4.768920 5.629420 3.100476 1.358807 7 N 7.519709 4.617863 5.536181 4.786997 2.198833 8 N 2.566753 5.244442 7.459633 2.825756 4.557569 9 N 9.350839 12.652568 13.334231 9.093836 10.524617 10 C 7.376280 5.235593 5.597370 4.206178 2.082784 11 C 6.327635 3.401562 5.469708 4.119111 1.349246 12 C 3.972457 2.950613 5.860721 2.424649 1.446074 13 C 4.000682 2.869079 4.884403 1.410413 2.498073 14 C 2.847934 3.042831 5.860043 2.443377 3.833905 15 C 3.767953 3.930898 5.578224 2.919806 5.039314 16 C 1.742348 4.197274 7.167934 2.969642 4.318148 17 C 1.712320 6.232488 9.540815 5.020703 5.971516 18 C 2.547344 6.287462 8.829342 4.133203 5.499620 19 C 8.184517 11.527955 12.415799 8.054178 9.507601 20 C 3.979975 7.575142 9.565448 4.821160 6.289244 21 C 4.688270 8.676342 10.944444 6.175470 7.350296 22 C 6.063283 9.903557 11.766161 7.061597 8.292741 23 C 6.765808 10.172444 11.360300 6.845327 8.323753 24 C 6.302722 9.256757 10.039131 5.653984 7.404852 25 C 4.991036 7.933280 9.072593 4.508539 6.337402 26 C 5.214659 2.374453 3.628419 2.353868 2.867127 27 C 6.393070 3.625923 2.350944 2.644572 3.600324 28 C 7.550787 4.079922 1.348103 4.030079 4.540107 29 C 7.775779 3.621877 2.354912 4.943634 4.898439 30 C 6.844850 2.350077 3.612330 4.793937 4.380828 31 C 5.527013 1.360522 4.067947 3.680286 3.370761 32 H 8.294591 6.285082 5.964909 4.880447 3.124412 33 H 6.250698 2.769384 5.725969 4.666314 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438063 35 H 2.830380 2.320709 6.167154 3.359607 4.029045 36 H 2.443911 7.119840 10.617066 6.082142 6.871637 37 H 4.402370 8.693000 11.469476 6.695599 7.612422 38 H 6.755116 10.770187 12.824911 8.097167 9.170440 39 H 7.132956 9.697365 9.884955 5.816863 7.708563 40 H 4.943097 7.308540 8.042410 3.609887 5.765264 41 H 6.556841 4.514993 2.590546 2.250217 3.848022 42 H 8.806705 4.510222 2.597531 5.987398 5.856033 43 H 7.272411 2.562735 4.511868 5.762570 5.055968 44 H 3.719696 2.354841 6.374020 3.362200 2.057067 45 H 3.611629 3.923940 6.697460 2.600534 2.065955 46 H 4.260595 4.763985 5.509522 2.582266 5.225418 47 H 3.560723 4.512298 6.533370 3.917403 5.946630 48 H 4.658807 3.647503 4.815334 3.288239 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866063 6.726686 0.000000 9 N 9.892128 12.128775 7.632263 0.000000 10 C 1.326771 1.359301 6.173303 10.967659 0.000000 11 C 2.214789 1.323288 5.804151 11.829618 2.083874 12 C 2.449414 3.602114 3.330338 10.001208 3.475952 13 C 3.203025 4.410137 2.984046 10.039975 4.215033 14 C 4.648233 5.826393 2.474176 10.050814 5.714619 15 C 5.693453 6.874759 3.148316 10.340969 6.713425 16 C 4.975648 6.488959 1.307299 8.894013 6.197610 17 C 6.471226 8.142332 2.311242 7.761457 7.739029 18 C 5.757189 7.666069 1.378989 6.862262 7.073787 19 C 8.954152 11.198377 6.480441 1.169301 10.083088 20 C 6.252308 8.352124 2.458021 5.398700 7.561365 21 C 7.303226 9.368903 3.740277 4.834670 8.578289 22 C 8.055945 10.203527 4.881412 3.514238 9.288463 23 C 7.896207 10.132908 5.088922 2.592984 9.093632 24 C 6.934448 9.201365 4.239309 3.514770 8.139923 25 C 6.051356 8.272650 2.855866 4.836300 7.326857 26 C 3.629137 4.128014 4.443360 11.399965 4.237973 27 C 3.940171 4.397929 5.220551 11.628251 4.353281 28 C 4.903514 4.788102 6.568935 12.959460 4.995244 29 C 5.533433 4.950002 7.231950 14.017214 5.501468 30 C 5.311440 4.698680 6.697931 13.837744 5.402206 31 C 4.416647 4.278985 5.365578 12.592384 4.795305 32 H 2.100548 2.149055 6.898311 10.995530 1.081499 33 H 3.241508 2.154194 6.142949 12.581501 3.146108 34 H 3.464465 5.386470 1.996141 8.220322 4.704298 35 H 5.078966 5.891250 3.324518 10.951200 6.020044 36 H 7.360306 9.005290 3.354861 7.717348 8.609488 37 H 7.719375 9.653951 4.089532 5.638146 8.979654 38 H 8.948742 11.053126 5.843913 3.495602 10.155072 39 H 7.093198 9.367296 4.875040 3.496971 8.227149 40 H 5.462947 7.667026 2.496226 5.650746 6.726162 41 H 3.852910 4.740709 4.980473 10.856373 4.379803 42 H 6.441987 5.622258 8.306459 15.031958 6.259017 43 H 6.091696 5.213281 7.450952 14.727376 6.097520 44 H 3.298611 3.921289 3.823446 10.734045 4.121202 45 H 2.632516 4.225005 2.736141 9.026221 3.836199 46 H 5.626652 7.055372 2.955866 9.605125 6.694587 47 H 6.660388 7.841779 3.453152 10.520263 7.714927 48 H 5.889606 6.772063 4.155997 11.298826 6.748030 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859379 3.902152 2.550975 1.528008 0.000000 16 C 5.394841 2.910396 2.514707 1.500333 2.483947 17 C 7.097194 4.665211 4.789487 3.907882 4.700502 18 C 6.752720 4.300408 4.265616 3.664160 4.343744 19 C 10.826462 8.915057 8.948508 8.913052 9.234824 20 C 7.606429 5.292347 5.288231 4.924285 5.460381 21 C 8.636950 6.387205 6.563515 6.147281 6.741497 22 C 9.598546 7.465319 7.630940 7.343946 7.854141 23 C 9.655908 7.626077 7.650915 7.540936 7.912732 24 C 8.748204 6.738507 6.592393 6.587093 6.858821 25 C 7.686236 5.524749 5.327068 5.223711 5.555469 26 C 3.252572 2.522730 1.519439 2.531580 3.013198 27 C 3.901853 3.609174 2.533759 3.604254 3.642646 28 C 4.464429 4.744933 3.805773 4.752957 4.655993 29 C 4.516108 5.091702 4.348001 5.118653 5.136578 30 C 3.955617 4.385736 3.843151 4.429803 4.712375 31 C 3.280474 3.093660 2.554042 3.137766 3.689550 32 H 3.127972 4.465150 5.112066 6.634438 7.549208 33 H 1.081818 2.835320 3.696116 4.727706 5.892803 34 H 4.684855 2.641756 1.925449 2.490654 3.034815 35 H 4.659273 2.757717 2.164063 1.094464 2.151424 36 H 7.965610 5.605507 5.841497 4.944116 5.710942 37 H 8.836363 6.577482 6.872988 6.320294 7.014781 38 H 10.449380 8.351793 8.606138 8.278896 8.827537 39 H 9.031805 7.174479 6.919849 7.059921 7.207091 40 H 7.100955 4.990130 4.576313 4.590881 4.797946 41 H 4.392388 3.862853 2.732500 3.840445 3.757394 42 H 5.333020 6.139606 5.431476 6.168912 6.103256 43 H 4.450209 5.054825 4.690715 5.112631 5.449398 44 H 2.654832 1.091861 2.191283 2.684100 4.146066 45 H 3.293335 1.092533 2.170737 2.847179 4.224127 46 H 6.175623 4.193676 2.780531 2.165280 1.092562 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429600 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977508 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211822 5.753253 10.334797 6.777229 27 C 4.871326 7.233313 6.581509 10.626098 7.424088 28 C 6.121985 8.517957 7.931630 11.975369 8.805235 29 C 6.565182 8.951714 8.557412 12.993809 9.577493 30 C 5.853061 8.155461 7.944946 12.765803 9.093028 31 C 4.509652 6.790831 6.584660 11.501692 7.752115 32 H 7.064421 8.521718 7.756474 10.193270 8.079519 33 H 5.514235 7.236800 7.077892 11.541425 8.081076 34 H 2.488366 4.249094 3.241471 7.155451 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704987 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896322 4.631412 2.673830 3.409633 40 H 3.771261 4.056150 2.687030 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897611 6.990265 42 H 7.629183 10.017768 9.635476 14.022761 10.651789 43 H 6.494493 8.698523 8.632659 13.637800 9.852163 44 H 3.084754 4.701800 4.655409 9.624156 5.808405 45 H 2.638944 3.937074 3.487878 7.937747 4.365935 46 H 2.766976 4.825593 4.180555 8.536403 5.059805 47 H 2.708563 4.544175 4.408535 9.406415 5.572400 48 H 3.437494 5.731136 5.398194 10.209328 6.506419 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072673 9.121504 9.072824 7.945256 6.722275 27 C 8.779722 9.701895 9.458162 8.216736 7.113578 28 C 10.160800 11.087897 10.827324 9.568470 8.485931 29 C 10.891725 11.916413 11.784730 10.585184 9.424405 30 C 10.338809 11.457870 11.486554 10.383863 9.140114 31 C 8.975868 10.114292 10.197469 9.143244 7.870937 32 H 9.061006 9.637415 9.322219 8.368415 7.706129 33 H 9.089345 10.146016 10.312733 9.439431 8.297410 34 H 5.212456 6.096705 5.912686 4.755951 3.562434 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367149 9.176606 8.799595 7.502376 6.498113 42 H 11.971391 12.987705 12.831032 11.612759 10.471562 43 H 11.046836 12.216717 12.331115 11.278593 10.004509 44 H 6.798358 7.973106 8.295022 7.509535 6.250698 45 H 5.389915 6.443352 6.649803 5.852740 4.671705 46 H 6.402905 7.386546 7.277235 6.131821 4.910146 47 H 6.747114 7.899004 8.071533 7.124631 5.824915 48 H 7.806619 8.904873 8.910326 7.801076 6.525436 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123573 5.023127 5.582660 6.192712 6.266753 33 H 3.349689 4.190872 4.594467 4.329891 3.505484 34 H 3.189672 3.605257 4.991236 5.874858 5.631661 35 H 2.730115 3.991128 4.939834 5.003108 4.067248 36 H 7.256184 8.303953 9.581468 9.978697 9.132874 37 H 8.384250 9.227668 10.590397 11.206002 10.530964 38 H 10.109965 10.736323 12.122938 12.919476 12.413294 39 H 8.162549 8.251719 9.556346 10.668226 10.607053 40 H 5.880366 6.153287 7.509235 8.503332 8.314524 41 H 2.149218 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886477 4.169327 5.142508 5.207093 4.245510 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366951 3.676532 4.786200 5.527835 5.329521 47 H 4.011891 4.693170 5.619036 5.980392 5.465027 48 H 2.673081 3.129212 3.896204 4.276422 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757246 0.000000 33 H 2.927148 4.162106 0.000000 34 H 4.428813 5.342998 5.237530 0.000000 35 H 2.810152 7.019533 4.429974 3.502278 0.000000 36 H 7.772069 9.374208 8.074723 5.289967 5.190198 37 H 9.150700 9.537914 9.184141 5.763889 6.831059 38 H 11.055706 10.491208 10.973469 7.134443 8.951999 39 H 9.438470 8.343273 9.794082 5.010614 8.070082 40 H 7.100610 7.114081 7.731224 2.713399 5.607697 41 H 3.368978 4.895058 4.883776 3.168808 4.475504 42 H 3.388161 6.865727 5.095612 6.928739 6.007461 43 H 2.136758 6.983764 3.771916 6.552545 4.550467 44 H 2.965226 5.171314 2.556059 3.554724 2.462537 45 H 4.145811 4.707145 3.725304 2.417711 3.245376 46 H 4.338605 7.418163 6.386853 2.590285 3.061165 47 H 4.487549 8.573833 6.703908 3.866605 2.511861 48 H 3.169497 7.583633 5.752456 3.683032 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232730 0.000000 38 H 4.673069 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472393 0.000000 41 H 8.237637 8.926391 10.234428 7.432134 5.485972 42 H 11.039995 12.288503 13.995240 11.657790 9.532396 43 H 9.621760 11.153650 13.138344 11.556379 9.225885 44 H 5.560180 6.821122 8.793634 8.039175 5.806132 45 H 4.832523 5.591500 7.306747 6.366935 4.284123 46 H 5.849696 6.833033 8.404947 6.367762 4.052733 47 H 5.452437 6.920016 8.816342 7.554682 5.195031 48 H 6.739083 8.085732 9.890802 8.069297 5.696036 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632106 6.216046 4.705936 0.000000 45 H 4.472216 7.182799 6.133117 1.771176 0.000000 46 H 3.471081 6.488715 6.182401 4.678392 4.365542 47 H 4.830410 6.896401 6.074001 4.789840 4.920343 48 H 3.436948 5.176187 4.688480 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8167000294 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000002 -0.000004 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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2763. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 936 666. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 7. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2920 902. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000614 0.000000510 0.000001830 2 9 -0.000000974 0.000000582 0.000001441 3 9 -0.000003165 0.000000070 -0.000001117 4 8 -0.000000609 -0.000000075 -0.000000533 5 7 0.000000010 -0.000000060 -0.000000256 6 7 0.000000441 -0.000000391 -0.000001060 7 7 -0.000000055 -0.000000294 -0.000000847 8 7 0.000000435 0.000000028 0.000000439 9 7 0.000003124 -0.000001184 -0.000002231 10 6 0.000000423 -0.000000424 -0.000001180 11 6 0.000000099 0.000000022 0.000000087 12 6 0.000000179 0.000000127 0.000000362 13 6 -0.000000595 0.000000144 0.000000161 14 6 -0.000000682 0.000000460 0.000000928 15 6 -0.000001416 0.000000412 0.000000813 16 6 0.000000035 0.000000390 0.000000960 17 6 0.000001381 0.000000312 0.000001347 18 6 0.000001138 -0.000000025 0.000000567 19 6 0.000002638 -0.000000981 -0.000001843 20 6 0.000001530 -0.000000238 -0.000000017 21 6 0.000002316 -0.000000279 0.000000131 22 6 0.000002692 -0.000000514 -0.000000416 23 6 0.000002356 -0.000000704 -0.000001215 24 6 0.000001536 -0.000000653 -0.000001376 25 6 0.000001156 -0.000000433 -0.000000785 26 6 -0.000001330 0.000000248 0.000000105 27 6 -0.000001980 0.000000107 -0.000000450 28 6 -0.000002499 0.000000152 -0.000000521 29 6 -0.000002797 0.000000439 0.000000156 30 6 -0.000002218 0.000000560 0.000000765 31 6 -0.000001552 0.000000457 0.000000861 32 1 0.000000409 -0.000000651 -0.000001925 33 1 -0.000000092 0.000000114 0.000000513 34 1 -0.000000092 -0.000000217 -0.000000401 35 1 -0.000000724 0.000000593 0.000001469 36 1 0.000001881 0.000000290 0.000001714 37 1 0.000002612 -0.000000111 0.000000725 38 1 0.000003307 -0.000000556 -0.000000294 39 1 0.000001248 -0.000000814 -0.000001960 40 1 0.000000541 -0.000000367 -0.000000939 41 1 -0.000001805 -0.000000050 -0.000000969 42 1 -0.000003270 0.000000503 0.000000076 43 1 -0.000002295 0.000000759 0.000001292 44 1 0.000000244 0.000000278 0.000000956 45 1 0.000000736 -0.000000052 0.000000187 46 1 -0.000001454 0.000000290 0.000000260 47 1 -0.000001475 0.000000644 0.000001338 48 1 -0.000002002 0.000000582 0.000000850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000264 RMS 0.000000038 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 18 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 116 DE= 1.50D-11 DEPred=-4.11D-12 R=-3.65D+00 Trust test=-3.65D+00 RLast= 4.29D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 0 Eigenvalues --- 0.00176 0.00278 0.00309 0.00355 0.00582 Eigenvalues --- 0.00756 0.00848 0.00970 0.01264 0.01616 Eigenvalues --- 0.01705 0.01826 0.01932 0.02002 0.02045 Eigenvalues --- 0.02071 0.02112 0.02122 0.02128 0.02150 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02228 Eigenvalues --- 0.02236 0.02245 0.02261 0.02288 0.02406 Eigenvalues --- 0.02438 0.02528 0.03674 0.04570 0.04642 Eigenvalues --- 0.04938 0.05136 0.05389 0.05501 0.05593 Eigenvalues --- 0.05627 0.05965 0.06471 0.07022 0.07349 Eigenvalues --- 0.08348 0.08623 0.09003 0.09478 0.12466 Eigenvalues --- 0.14566 0.15224 0.15662 0.15781 0.15929 Eigenvalues --- 0.15991 0.15996 0.16002 0.16013 0.16037 Eigenvalues --- 0.16061 0.16083 0.16138 0.16548 0.18258 Eigenvalues --- 0.18856 0.19574 0.20262 0.22044 0.22286 Eigenvalues --- 0.22899 0.22911 0.23551 0.23798 0.23875 Eigenvalues --- 0.24258 0.24568 0.24956 0.24980 0.25219 Eigenvalues --- 0.25443 0.25724 0.25816 0.26342 0.27294 Eigenvalues --- 0.29477 0.29737 0.30567 0.31062 0.32772 Eigenvalues --- 0.33567 0.33674 0.34461 0.34519 0.34543 Eigenvalues --- 0.34671 0.34904 0.35213 0.35286 0.35394 Eigenvalues --- 0.35440 0.35473 0.35497 0.35520 0.35692 Eigenvalues --- 0.35822 0.35959 0.36458 0.37018 0.38391 Eigenvalues --- 0.39001 0.41428 0.41629 0.42007 0.42336 Eigenvalues --- 0.43284 0.45149 0.45333 0.46043 0.46146 Eigenvalues --- 0.46373 0.46704 0.46925 0.47123 0.47688 Eigenvalues --- 0.48005 0.48779 0.49473 0.50744 0.51946 Eigenvalues --- 0.52513 0.53413 0.54492 0.55511 0.58490 Eigenvalues --- 0.62778 0.67352 1.23597 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-1.64456643D-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= 1.76430836D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90466 A20 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 -0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88871 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 A51 2.11125 0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 -0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 -0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 -0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06184 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 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D11 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D12 -3.03452 0.00000 0.00000 0.00000 0.00000 -3.03452 D13 0.12497 -0.00000 0.00000 0.00000 0.00000 0.12498 D14 -1.34261 0.00000 0.00000 0.00001 0.00001 -1.34261 D15 2.80388 0.00000 0.00000 0.00001 0.00001 2.80389 D16 0.76578 0.00000 0.00000 0.00001 0.00001 0.76579 D17 1.66665 0.00000 0.00000 0.00000 0.00000 1.66666 D18 -0.47003 -0.00000 0.00000 0.00000 0.00000 -0.47003 D19 -2.50814 -0.00000 0.00000 0.00000 0.00000 -2.50813 D20 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D21 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13341 D24 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D25 3.13129 0.00000 0.00000 0.00000 0.00000 3.13129 D26 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D27 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D28 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D29 -3.13980 0.00000 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0.00000 0.00000 3.13824 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D88 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D89 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D90 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D93 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D94 0.00237 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D95 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D96 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D97 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13549 0.00000 0.00000 -0.00000 -0.00000 -3.13549 D99 3.13963 -0.00000 0.00000 0.00000 0.00000 3.13963 D100 0.00416 -0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.12453 0.00000 0.00000 -0.00000 -0.00000 -3.12453 D102 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D103 -0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-2.796586D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890923 8.120051 6.735566 2 9 0 -1.792285 10.948069 2.995955 3 9 0 2.395540 9.331946 -0.055777 4 8 0 1.184363 8.321256 4.471355 5 7 0 1.088254 11.290219 4.951495 6 7 0 2.380360 11.058413 5.302329 7 7 0 2.202659 12.983974 4.100517 8 7 0 -0.465263 7.306575 6.529040 9 7 0 3.545363 3.962388 12.095252 10 6 0 2.996079 12.105587 4.768813 11 6 0 1.008407 12.429731 4.233441 12 6 0 0.044444 10.326071 5.219839 13 6 0 0.057025 9.133084 4.227819 14 6 0 -1.258193 8.307034 4.409634 15 6 0 -1.273051 7.083615 3.494301 16 6 0 -1.414259 7.885437 5.841030 17 6 0 -2.157942 7.390896 8.100525 18 6 0 -0.863407 7.021896 7.818245 19 6 0 2.793419 4.484325 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238775 6.213870 10.098966 22 6 0 0.646700 5.595321 10.963375 23 6 0 1.877529 5.119691 10.482013 24 6 0 2.200558 5.275778 9.125384 25 6 0 1.305184 5.895232 8.269614 26 6 0 0.174642 9.632801 2.797734 27 6 0 1.247086 9.243678 1.993662 28 6 0 1.349126 9.725640 0.697486 29 6 0 0.418745 10.595250 0.149053 30 6 0 -0.651655 10.995788 0.941801 31 6 0 -0.751197 10.512505 2.236061 32 1 0 4.063574 12.240968 4.877288 33 1 0 0.069784 12.810145 3.853176 34 1 0 1.018971 7.872685 5.320254 35 1 0 -2.098629 8.958665 4.150988 36 1 0 -2.715095 7.262433 9.017293 37 1 0 -1.179699 6.586966 10.490859 38 1 0 0.397450 5.479971 12.012703 39 1 0 3.150557 4.908540 8.751941 40 1 0 1.553064 6.010453 7.220100 41 1 0 1.996153 8.568486 2.387284 42 1 0 0.533569 10.950597 -0.868304 43 1 0 -1.405622 11.680478 0.570738 44 1 0 -0.909614 10.855327 5.177144 45 1 0 0.183262 9.948506 6.235617 46 1 0 -0.412620 6.443313 3.702536 47 1 0 -2.183881 6.499848 3.644636 48 1 0 -1.230620 7.386445 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815535 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666379 4.235255 4.794097 0.000000 5 N 5.391357 3.498387 5.533227 3.009072 0.000000 6 N 6.202787 4.768910 5.629406 3.100477 1.358807 7 N 7.519695 4.617851 5.536180 4.787003 2.198833 8 N 2.566754 5.244440 7.459633 2.825758 4.557574 9 N 9.350839 12.652566 13.334232 9.093836 10.524627 10 C 7.376273 5.235580 5.597357 4.206181 2.082784 11 C 6.327618 3.401554 5.469716 4.119118 1.349246 12 C 3.972447 2.950613 5.860722 2.424650 1.446074 13 C 4.000678 2.869078 4.884403 1.410413 2.498073 14 C 2.847935 3.042828 5.860043 2.443377 3.833904 15 C 3.767958 3.930897 5.578225 2.919806 5.039314 16 C 1.742348 4.197270 7.167934 2.969643 4.318146 17 C 1.712320 6.232481 9.540814 5.020702 5.971508 18 C 2.547344 6.287457 8.829341 4.133203 5.499619 19 C 8.184517 11.527953 12.415800 8.054178 9.507610 20 C 3.979976 7.575139 9.565448 4.821160 6.289247 21 C 4.688270 8.676335 10.944442 6.175467 7.350291 22 C 6.063284 9.903551 11.766159 7.061595 8.292740 23 C 6.765808 10.172442 11.360300 6.845327 8.323761 24 C 6.302722 9.256759 10.039135 5.653988 7.404868 25 C 4.991036 7.933282 9.072596 4.508543 6.337418 26 C 5.214655 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644572 3.600324 28 C 7.550785 4.079922 1.348103 4.030079 4.540105 29 C 7.775774 3.621877 2.354912 4.943634 4.898436 30 C 6.844844 2.350077 3.612331 4.793937 4.380824 31 C 5.527007 1.360522 4.067947 3.680286 3.370757 32 H 8.294587 6.285068 5.964887 4.880449 3.124413 33 H 6.250675 2.769378 5.725986 4.666322 2.133955 34 H 4.165522 4.771113 5.738126 0.974269 3.438070 35 H 2.830379 2.320706 6.167152 3.359607 4.029043 36 H 2.443911 7.119831 10.617065 6.082140 6.871626 37 H 4.402370 8.692989 11.469471 6.695593 7.612408 38 H 6.755116 10.770180 12.824908 8.097163 9.170433 39 H 7.132956 9.697369 9.884961 5.816869 7.708587 40 H 4.943096 7.308544 8.042417 3.609896 5.765288 41 H 6.556841 4.514993 2.590546 2.250217 3.848024 42 H 8.806701 4.510223 2.597531 5.987398 5.856029 43 H 7.272405 2.562735 4.511869 5.762570 5.055962 44 H 3.719678 2.354845 6.374024 3.362200 2.057067 45 H 3.611622 3.923942 6.697458 2.600532 2.065956 46 H 4.260600 4.763986 5.509526 2.582267 5.225420 47 H 3.560732 4.512295 6.533370 3.917404 5.946630 48 H 4.658812 3.647504 4.815333 3.288236 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866074 6.726692 0.000000 9 N 9.892149 12.128795 7.632262 0.000000 10 C 1.326771 1.359301 6.173313 10.967685 0.000000 11 C 2.214789 1.323288 5.804154 11.829629 2.083874 12 C 2.449415 3.602114 3.330339 10.001210 3.475953 13 C 3.203022 4.410137 2.984047 10.039975 4.215031 14 C 4.648232 5.826390 2.474175 10.050813 5.714617 15 C 5.693451 6.874757 3.148313 10.340964 6.713423 16 C 4.975652 6.488957 1.307299 8.894012 6.197612 17 C 6.471226 8.142324 2.311242 7.761457 7.739027 18 C 5.757197 7.666070 1.378988 6.862262 7.073794 19 C 8.954172 11.198396 6.480441 1.169301 10.083113 20 C 6.252321 8.352132 2.458021 5.398700 7.561379 21 C 7.303232 9.368901 3.740277 4.834670 8.578294 22 C 8.055954 10.203530 4.881411 3.514238 9.288473 23 C 7.896226 10.132924 5.088922 2.592984 9.093654 24 C 6.934475 9.201391 4.239309 3.514770 8.139954 25 C 6.051382 8.272672 2.855866 4.836300 7.326885 26 C 3.629126 4.128009 4.443360 11.399965 4.237963 27 C 3.940159 4.397929 5.220552 11.628251 4.353271 28 C 4.903500 4.788098 6.568935 12.959460 4.995229 29 C 5.533417 4.949992 7.231949 14.017214 5.501450 30 C 5.311425 4.698668 6.697930 13.837743 5.402188 31 C 4.416635 4.278975 5.365577 12.592383 4.795292 32 H 2.100548 2.149055 6.898324 10.995565 1.081499 33 H 3.241508 2.154194 6.142947 12.581506 3.146108 34 H 3.464472 5.386479 1.996145 8.220321 4.704307 35 H 5.078964 5.891243 3.324518 10.951199 6.020040 36 H 7.360305 9.005278 3.354861 7.717348 8.609484 37 H 7.719372 9.653939 4.089531 5.638147 8.979649 38 H 8.948746 11.053123 5.843912 3.495602 10.155077 39 H 7.093233 9.367331 4.875040 3.496971 8.227190 40 H 5.462981 7.667058 2.496225 5.650746 6.726199 41 H 3.852899 4.740712 4.980474 10.856373 4.379796 42 H 6.441970 5.622247 8.306459 15.031958 6.258997 43 H 6.091681 5.213265 7.450951 14.727376 6.097501 44 H 3.298612 3.921289 3.823442 10.734042 4.121203 45 H 2.632519 4.225007 2.736143 9.026221 3.836202 46 H 5.626652 7.055375 2.955862 9.605118 6.694589 47 H 6.660387 7.841776 3.453150 10.520259 7.714925 48 H 5.889599 6.772058 4.155994 11.298820 6.748023 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431187 1.551605 0.000000 14 C 4.707988 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394837 2.910393 2.514706 1.500332 2.483947 17 C 7.097180 4.665202 4.789483 3.907881 4.700505 18 C 6.752717 4.300404 4.265614 3.664160 4.343743 19 C 10.826472 8.915058 8.948508 8.913050 9.234819 20 C 7.606430 5.292345 5.288230 4.924284 5.460378 21 C 8.636943 6.387197 6.563510 6.147280 6.741497 22 C 9.598542 7.465313 7.630936 7.343945 7.854140 23 C 9.655916 7.626077 7.650914 7.540935 7.912728 24 C 8.748222 6.738513 6.592396 6.587092 6.858814 25 C 7.686251 5.524756 5.327072 5.223710 5.555462 26 C 3.252574 2.522731 1.519439 2.531580 3.013199 27 C 3.901860 3.609175 2.533759 3.604254 3.642647 28 C 4.464435 4.744934 3.805773 4.752957 4.655994 29 C 4.516110 5.091702 4.348000 5.118652 5.136578 30 C 3.955615 4.385736 3.843151 4.429802 4.712375 31 C 3.280471 3.093661 2.554041 3.137764 3.689550 32 H 3.127972 4.465151 5.112062 6.634436 7.549205 33 H 1.081818 2.835319 3.696119 4.727703 5.892803 34 H 4.684864 2.641759 1.925451 2.490656 3.034815 35 H 4.659268 2.757718 2.164063 1.094464 2.151424 36 H 7.965594 5.605496 5.841493 4.944116 5.710946 37 H 8.836345 6.577467 6.872981 6.320292 7.014784 38 H 10.449371 8.351783 8.606133 8.278895 8.827537 39 H 9.031831 7.174491 6.919855 7.059921 7.207083 40 H 7.100980 4.990144 4.576320 4.590880 4.797935 41 H 4.392397 3.862854 2.732500 3.840446 3.757395 42 H 5.333021 6.139607 5.431475 6.168911 6.103257 43 H 4.450203 5.054825 4.690714 5.112630 5.449399 44 H 2.654831 1.091862 2.191284 2.684097 4.146064 45 H 3.293334 1.092533 2.170737 2.847181 4.224128 46 H 6.175628 4.193677 2.780532 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238800 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852212 6.211818 5.753251 10.334797 6.777228 27 C 4.871326 7.233311 6.581509 10.626099 7.424088 28 C 6.121984 8.517954 7.931629 11.975369 8.805235 29 C 6.565181 8.951710 8.557410 12.993810 9.577492 30 C 5.853058 8.155456 7.944943 12.765802 9.093027 31 C 4.509650 6.790826 6.584657 11.501692 7.752114 32 H 7.064425 8.521720 7.756485 10.193303 8.079538 33 H 5.514227 7.236781 7.077884 11.541429 8.081072 34 H 2.488369 4.249095 3.241472 7.155450 3.851219 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048446 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897612 6.990265 42 H 7.629181 10.017764 9.635474 14.022761 10.651788 43 H 6.494490 8.698517 8.632656 13.637800 9.852161 44 H 3.084746 4.701783 4.655399 9.624152 5.808398 45 H 2.638944 3.937066 3.487875 7.937747 4.365934 46 H 2.766976 4.825595 4.180553 8.536397 5.059802 47 H 2.708564 4.544181 4.408536 9.406411 5.572399 48 H 3.437493 5.731138 5.398193 10.209322 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121501 9.072823 7.945259 6.722278 27 C 8.779719 9.701892 9.458162 8.216739 7.113582 28 C 10.160797 11.087895 10.827324 9.568473 8.485935 29 C 10.891721 11.916409 11.784730 10.585186 9.424408 30 C 10.338804 11.457866 11.486554 10.383866 9.140117 31 C 8.975863 10.114288 10.197468 9.143246 7.870939 32 H 9.061017 9.637432 9.322248 8.368454 7.706164 33 H 9.089331 10.146007 10.312735 9.439442 8.297419 34 H 5.212454 6.096702 5.912685 4.755953 3.562437 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176604 8.799596 7.502380 6.498117 42 H 11.971387 12.987702 12.831032 11.612762 10.471564 43 H 11.046831 12.216713 12.331114 11.278595 10.004511 44 H 6.798344 7.973095 8.295018 7.509536 6.250700 45 H 5.389906 6.443345 6.649803 5.852745 4.671712 46 H 6.402904 7.386543 7.277229 6.131812 4.910137 47 H 6.747117 7.899005 8.071530 7.124623 5.824908 48 H 7.806618 8.904871 8.910321 7.801068 6.525429 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828675 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123560 5.023112 5.582638 6.192687 6.266730 33 H 3.349697 4.190885 4.594482 4.329903 3.505490 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991127 4.939832 5.003106 4.067245 36 H 7.256179 8.303951 9.581465 9.978692 9.132868 37 H 8.384242 9.227662 10.590391 11.205994 10.530956 38 H 10.109960 10.736319 12.122934 12.919471 12.413288 39 H 8.162554 8.251725 9.556352 10.668231 10.607058 40 H 5.880372 6.153294 7.509241 8.503338 8.314529 41 H 2.149217 1.082555 2.147806 3.406709 3.871964 42 H 3.912192 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886481 4.169331 5.142512 5.207098 4.245515 45 H 3.452359 4.429750 5.663903 6.125356 5.460619 46 H 3.366953 3.676536 4.786204 5.527838 5.329524 47 H 4.011891 4.693171 5.619036 5.980392 5.465026 48 H 2.673080 3.129211 3.896204 4.276422 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757229 0.000000 33 H 2.927152 4.162106 0.000000 34 H 4.428814 5.343007 5.237536 0.000000 35 H 2.810149 7.019528 4.429967 3.502281 0.000000 36 H 7.772063 9.374209 8.074699 5.289967 5.190198 37 H 9.150692 9.537915 9.184117 5.763885 6.831058 38 H 11.055700 10.491219 10.973454 7.134440 8.951999 39 H 9.438475 8.343323 9.794102 5.010617 8.070083 40 H 7.100615 7.114123 7.731242 2.713407 5.607697 41 H 3.368978 4.895046 4.883790 3.168807 4.475503 42 H 3.388161 6.865698 5.095624 6.928738 6.007458 43 H 2.136758 6.983740 3.771918 6.552546 4.550464 44 H 2.965230 5.171316 2.556056 3.554726 2.462535 45 H 4.145812 4.707149 3.725302 2.417712 3.245380 46 H 4.338606 7.418163 6.386858 2.590283 3.061165 47 H 4.487548 8.573831 6.703905 3.866605 2.511860 48 H 3.169497 7.583623 5.752459 3.683029 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926386 10.234425 7.432140 5.485979 42 H 11.039991 12.288497 13.995236 11.657796 9.532402 43 H 9.621754 11.153641 13.138338 11.556384 9.225889 44 H 5.560162 6.821101 8.793619 8.039181 5.806139 45 H 4.832514 5.591485 7.306737 6.366945 4.284137 46 H 5.849700 6.833035 8.404946 6.367751 4.052720 47 H 5.452445 6.920024 8.816346 7.554671 5.195017 48 H 6.739086 8.085733 9.890802 8.069287 5.696026 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632109 6.216051 4.705940 0.000000 45 H 4.472213 7.182798 6.133118 1.771176 0.000000 46 H 3.471085 6.488718 6.182404 4.678390 4.365541 47 H 4.830412 6.896400 6.074000 4.789836 4.920344 48 H 3.436947 5.176188 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417647 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8170583047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000003 0.000003 -0.000004 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2556. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 910 682. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2556. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3026 1511. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000737 0.000000527 0.000001889 2 9 -0.000001019 0.000000650 0.000001485 3 9 -0.000003080 0.000000060 -0.000001183 4 8 -0.000000644 -0.000000089 -0.000000511 5 7 0.000000450 -0.000000060 -0.000000227 6 7 0.000000382 -0.000000393 -0.000000947 7 7 -0.000000005 -0.000000178 -0.000000695 8 7 0.000000377 0.000000085 0.000000338 9 7 0.000003040 -0.000001192 -0.000002291 10 6 0.000000201 -0.000000577 -0.000001284 11 6 -0.000000030 -0.000000051 -0.000000223 12 6 0.000000207 0.000000026 0.000000304 13 6 -0.000000597 0.000000173 0.000000262 14 6 -0.000000672 0.000000314 0.000000923 15 6 -0.000001464 0.000000529 0.000000848 16 6 0.000000124 0.000000254 0.000001013 17 6 0.000001321 0.000000215 0.000001423 18 6 0.000001117 0.000000084 0.000000575 19 6 0.000002596 -0.000000816 -0.000001938 20 6 0.000001529 -0.000000210 -0.000000037 21 6 0.000002311 -0.000000283 0.000000206 22 6 0.000002822 -0.000000566 -0.000000480 23 6 0.000002365 -0.000000772 -0.000001129 24 6 0.000001519 -0.000000691 -0.000001255 25 6 0.000001204 -0.000000444 -0.000000789 26 6 -0.000001380 0.000000256 0.000000234 27 6 -0.000001881 0.000000119 -0.000000492 28 6 -0.000002644 0.000000221 -0.000000473 29 6 -0.000002715 0.000000428 0.000000083 30 6 -0.000002205 0.000000579 0.000000815 31 6 -0.000001498 0.000000479 0.000000765 32 1 0.000000367 -0.000000675 -0.000001879 33 1 -0.000000124 0.000000231 0.000000537 34 1 -0.000000305 -0.000000034 -0.000000506 35 1 -0.000000663 0.000000574 0.000001485 36 1 0.000001841 0.000000287 0.000001709 37 1 0.000002595 -0.000000135 0.000000742 38 1 0.000003279 -0.000000552 -0.000000313 39 1 0.000001236 -0.000000803 -0.000001988 40 1 0.000000571 -0.000000387 -0.000000934 41 1 -0.000001825 -0.000000069 -0.000000998 42 1 -0.000003297 0.000000478 0.000000087 43 1 -0.000002287 0.000000730 0.000001297 44 1 0.000000312 0.000000253 0.000000915 45 1 0.000000733 -0.000000026 0.000000227 46 1 -0.000001434 0.000000295 0.000000278 47 1 -0.000001457 0.000000631 0.000001314 48 1 -0.000002012 0.000000527 0.000000819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003297 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000244 RMS 0.000000036 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 13 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 117 DE= 1.73D-11 DEPred=-2.80D-12 R=-6.18D+00 Trust test=-6.18D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 0 Eigenvalues --- 0.00180 0.00275 0.00300 0.00355 0.00581 Eigenvalues --- 0.00753 0.00848 0.00976 0.01266 0.01614 Eigenvalues --- 0.01705 0.01826 0.01931 0.02015 0.02045 Eigenvalues --- 0.02084 0.02110 0.02122 0.02128 0.02153 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02228 Eigenvalues --- 0.02237 0.02244 0.02260 0.02286 0.02418 Eigenvalues --- 0.02437 0.02531 0.03680 0.04575 0.04655 Eigenvalues --- 0.04931 0.05140 0.05391 0.05502 0.05594 Eigenvalues --- 0.05629 0.05966 0.06484 0.07017 0.07366 Eigenvalues --- 0.08350 0.08626 0.08979 0.09480 0.12441 Eigenvalues --- 0.14567 0.15261 0.15663 0.15783 0.15931 Eigenvalues --- 0.15991 0.15996 0.16002 0.16013 0.16037 Eigenvalues --- 0.16065 0.16082 0.16140 0.16543 0.18334 Eigenvalues --- 0.18777 0.19575 0.20245 0.22044 0.22298 Eigenvalues --- 0.22896 0.22904 0.23556 0.23799 0.23868 Eigenvalues --- 0.24279 0.24566 0.24957 0.24980 0.25221 Eigenvalues --- 0.25434 0.25707 0.25829 0.26325 0.27325 Eigenvalues --- 0.29481 0.29730 0.30589 0.31065 0.32783 Eigenvalues --- 0.33558 0.33684 0.34460 0.34518 0.34544 Eigenvalues --- 0.34670 0.34912 0.35201 0.35280 0.35394 Eigenvalues --- 0.35437 0.35473 0.35497 0.35520 0.35698 Eigenvalues --- 0.35820 0.35959 0.36458 0.36989 0.38408 Eigenvalues --- 0.39048 0.41339 0.41574 0.42006 0.42334 Eigenvalues --- 0.43307 0.45159 0.45323 0.46074 0.46161 Eigenvalues --- 0.46360 0.46703 0.46923 0.47123 0.47690 Eigenvalues --- 0.48004 0.48786 0.49516 0.50726 0.52036 Eigenvalues --- 0.52667 0.53430 0.54493 0.55550 0.58463 Eigenvalues --- 0.62731 0.66996 1.23623 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-1.28237524D-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= 1.80480455D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000812 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 -0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 -0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 -0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90466 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 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D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000041 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.822730D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890927 8.120044 6.735565 2 9 0 -1.792286 10.948073 2.995954 3 9 0 2.395535 9.331942 -0.055779 4 8 0 1.184359 8.321256 4.471354 5 7 0 1.088259 11.290216 4.951495 6 7 0 2.380361 11.058408 5.302340 7 7 0 2.202673 12.983967 4.100521 8 7 0 -0.465263 7.306579 6.529041 9 7 0 3.545368 3.962396 12.095252 10 6 0 2.996086 12.105579 4.768826 11 6 0 1.008419 12.429726 4.233437 12 6 0 0.044444 10.326072 5.219837 13 6 0 0.057022 9.133085 4.227819 14 6 0 -1.258196 8.307036 4.409634 15 6 0 -1.273055 7.083618 3.494301 16 6 0 -1.414260 7.885437 5.841031 17 6 0 -2.157945 7.390889 8.100523 18 6 0 -0.863407 7.021896 7.818244 19 6 0 2.793423 4.484332 11.367636 20 6 0 0.071502 6.373065 8.738634 21 6 0 -0.238778 6.213863 10.098964 22 6 0 0.646698 5.595315 10.963373 23 6 0 1.877532 5.119696 10.482013 24 6 0 2.200565 5.275792 9.125387 25 6 0 1.305189 5.895243 8.269616 26 6 0 0.174639 9.632801 2.797732 27 6 0 1.247082 9.243677 1.993660 28 6 0 1.349122 9.725638 0.697483 29 6 0 0.418742 10.595249 0.149051 30 6 0 -0.651657 10.995789 0.941800 31 6 0 -0.751199 10.512506 2.236060 32 1 0 4.063580 12.240958 4.877309 33 1 0 0.069799 12.810142 3.853165 34 1 0 1.018967 7.872687 5.320254 35 1 0 -2.098632 8.958667 4.150990 36 1 0 -2.715099 7.262421 9.017290 37 1 0 -1.179706 6.586949 10.490855 38 1 0 0.397445 5.479959 12.012699 39 1 0 3.150568 4.908562 8.751945 40 1 0 1.553073 6.010471 7.220104 41 1 0 1.996148 8.568483 2.387282 42 1 0 0.533565 10.950595 -0.868307 43 1 0 -1.405624 11.680480 0.570736 44 1 0 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6.232487 9.540815 5.020702 5.971514 18 C 2.547344 6.287461 8.829341 4.133202 5.499619 19 C 8.184517 11.527954 12.415799 8.054178 9.507603 20 C 3.979976 7.575142 9.565448 4.821160 6.289244 21 C 4.688270 8.676340 10.944443 6.175469 7.350294 22 C 6.063283 9.903555 11.766160 7.061596 8.292741 23 C 6.765808 10.172444 11.360300 6.845326 8.323755 24 C 6.302722 9.256758 10.039132 5.653985 7.404856 25 C 4.991036 7.933281 9.072594 4.508540 6.337406 26 C 5.214658 2.374453 3.628419 2.353868 2.867127 27 C 6.393069 3.625923 2.350944 2.644572 3.600324 28 C 7.550786 4.079922 1.348103 4.030079 4.540107 29 C 7.775777 3.621877 2.354912 4.943634 4.898439 30 C 6.844848 2.350077 3.612330 4.793937 4.380828 31 C 5.527012 1.360522 4.067947 3.680286 3.370761 32 H 8.294590 6.285079 5.964906 4.880448 3.124412 33 H 6.250692 2.769382 5.725974 4.666316 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438064 35 H 2.830380 2.320709 6.167153 3.359607 4.029045 36 H 2.443911 7.119838 10.617065 6.082141 6.871634 37 H 4.402370 8.692997 11.469474 6.695597 7.612417 38 H 6.755116 10.770185 12.824910 8.097166 9.170437 39 H 7.132956 9.697367 9.884957 5.816864 7.708570 40 H 4.943097 7.308541 8.042412 3.609890 5.765271 41 H 6.556841 4.514993 2.590546 2.250218 3.848023 42 H 8.806704 4.510223 2.597531 5.987398 5.856033 43 H 7.272410 2.562735 4.511868 5.762570 5.055967 44 H 3.719691 2.354842 6.374021 3.362200 2.057067 45 H 3.611626 3.923940 6.697460 2.600533 2.065955 46 H 4.260596 4.763986 5.509522 2.582266 5.225418 47 H 3.560726 4.512297 6.533369 3.917403 5.946630 48 H 4.658809 3.647504 4.815333 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866065 6.726688 0.000000 9 N 9.892133 12.128780 7.632262 0.000000 10 C 1.326771 1.359301 6.173305 10.967665 0.000000 11 C 2.214789 1.323288 5.804152 11.829621 2.083874 12 C 2.449414 3.602114 3.330339 10.001209 3.475952 13 C 3.203024 4.410137 2.984046 10.039975 4.215033 14 C 4.648233 5.826392 2.474175 10.050814 5.714618 15 C 5.693453 6.874759 3.148315 10.340967 6.713425 16 C 4.975649 6.488959 1.307299 8.894012 6.197610 17 C 6.471225 8.142330 2.311242 7.761456 7.739028 18 C 5.757190 7.666069 1.378988 6.862262 7.073788 19 C 8.954156 11.198381 6.480441 1.169301 10.083094 20 C 6.252311 8.352126 2.458021 5.398700 7.561368 21 C 7.303226 9.368901 3.740277 4.834670 8.578289 22 C 8.055946 10.203527 4.881411 3.514237 9.288464 23 C 7.896211 10.132912 5.088922 2.592983 9.093637 24 C 6.934455 9.201372 4.239309 3.514770 8.139931 25 C 6.051363 8.272656 2.855866 4.836299 7.326864 26 C 3.629135 4.128013 4.443360 11.399964 4.237971 27 C 3.940169 4.397930 5.220551 11.628251 4.353280 28 C 4.903512 4.788103 6.568935 12.959460 4.995242 29 C 5.533431 4.950001 7.231949 14.017213 5.501466 30 C 5.311437 4.698678 6.697931 13.837743 5.402203 31 C 4.416645 4.278983 5.365577 12.592383 4.795303 32 H 2.100548 2.149055 6.898314 10.995538 1.081499 33 H 3.241508 2.154194 6.142948 12.581502 3.146108 34 H 3.464466 5.386472 1.996142 8.220321 4.704300 35 H 5.078966 5.891248 3.324518 10.951199 6.020043 36 H 7.360304 9.005286 3.354861 7.717348 8.609486 37 H 7.719373 9.653947 4.089532 5.638146 8.979651 38 H 8.948742 11.053124 5.843913 3.495601 10.155071 39 H 7.093208 9.367305 4.875040 3.496971 8.227160 40 H 5.462956 7.667035 2.496226 5.650745 6.726172 41 H 3.852908 4.740711 4.980473 10.856372 4.379803 42 H 6.441984 5.622257 8.306459 15.031958 6.259014 43 H 6.091693 5.213278 7.450952 14.727376 6.097517 44 H 3.298611 3.921289 3.823446 10.734045 4.121202 45 H 2.632517 4.225006 2.736142 9.026222 3.836199 46 H 5.626652 7.055373 2.955865 9.605122 6.694587 47 H 6.660388 7.841779 3.453151 10.520261 7.714927 48 H 5.889604 6.772062 4.155996 11.298823 6.748029 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431185 1.551605 0.000000 14 C 4.707990 2.535707 1.563718 0.000000 15 C 5.859379 3.902152 2.550975 1.528008 0.000000 16 C 5.394840 2.910395 2.514707 1.500332 2.483947 17 C 7.097190 4.665209 4.789486 3.907882 4.700503 18 C 6.752719 4.300406 4.265615 3.664160 4.343744 19 C 10.826464 8.915057 8.948508 8.913051 9.234822 20 C 7.606429 5.292346 5.288230 4.924285 5.460380 21 C 8.636948 6.387203 6.563513 6.147281 6.741497 22 C 9.598544 7.465318 7.630939 7.343946 7.854141 23 C 9.655910 7.626077 7.650915 7.540936 7.912730 24 C 8.748209 6.738509 6.592394 6.587093 6.858819 25 C 7.686240 5.524751 5.327069 5.223710 5.555467 26 C 3.252573 2.522730 1.519439 2.531580 3.013198 27 C 3.901855 3.609174 2.533759 3.604254 3.642646 28 C 4.464431 4.744933 3.805773 4.752957 4.655993 29 C 4.516109 5.091702 4.348001 5.118653 5.136577 30 C 3.955617 4.385736 3.843151 4.429803 4.712375 31 C 3.280474 3.093661 2.554042 3.137765 3.689550 32 H 3.127973 4.465150 5.112066 6.634438 7.549208 33 H 1.081818 2.835320 3.696117 4.727705 5.892803 34 H 4.684857 2.641756 1.925450 2.490655 3.034815 35 H 4.659272 2.757718 2.164063 1.094464 2.151424 36 H 7.965606 5.605504 5.841496 4.944116 5.710943 37 H 8.836358 6.577478 6.872986 6.320294 7.014782 38 H 10.449377 8.351790 8.606137 8.278896 8.827537 39 H 9.031812 7.174483 6.919851 7.059921 7.207088 40 H 7.100963 4.990135 4.576315 4.590881 4.797942 41 H 4.392391 3.862854 2.732500 3.840445 3.757393 42 H 5.333021 6.139607 5.431476 6.168912 6.103256 43 H 4.450208 5.054825 4.690715 5.112631 5.449399 44 H 2.654832 1.091861 2.191284 2.684099 4.146066 45 H 3.293334 1.092533 2.170737 2.847179 4.224127 46 H 6.175624 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229399 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211820 5.753252 10.334796 6.777229 27 C 4.871326 7.233313 6.581509 10.626098 7.424088 28 C 6.121985 8.517956 7.931629 11.975368 8.805235 29 C 6.565182 8.951713 8.557412 12.993809 9.577492 30 C 5.853060 8.155460 7.944945 12.765802 9.093028 31 C 4.509652 6.790830 6.584659 11.501692 7.752115 32 H 7.064422 8.521717 7.756476 10.193277 8.079523 33 H 5.514233 7.236795 7.077890 11.541426 8.081075 34 H 2.488366 4.249094 3.241471 7.155451 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704988 2.726183 4.579901 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409632 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901613 7.161309 6.329640 9.897611 6.990265 42 H 7.629182 10.017767 9.635475 14.022760 10.651788 43 H 6.494492 8.698521 8.632658 13.637800 9.852162 44 H 3.084753 4.701796 4.655407 9.624155 5.808404 45 H 2.638944 3.937072 3.487877 7.937747 4.365935 46 H 2.766976 4.825594 4.180554 8.536401 5.059804 47 H 2.708563 4.544176 4.408535 9.406413 5.572400 48 H 3.437494 5.731137 5.398194 10.209326 6.506418 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072672 9.121503 9.072824 7.945257 6.722276 27 C 8.779721 9.701894 9.458161 8.216737 7.113579 28 C 10.160799 11.087896 10.827323 9.568471 8.485932 29 C 10.891724 11.916411 11.784730 10.585184 9.424406 30 C 10.338807 11.457869 11.486554 10.383864 9.140115 31 C 8.975866 10.114291 10.197469 9.143244 7.870937 32 H 9.061007 9.637418 9.322225 8.368425 7.706138 33 H 9.089341 10.146014 10.312734 9.439434 8.297413 34 H 5.212455 6.096703 5.912685 4.755951 3.562435 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367148 9.176605 8.799595 7.502377 6.498114 42 H 11.971390 12.987704 12.831032 11.612760 10.471562 43 H 11.046835 12.216716 12.331115 11.278593 10.004510 44 H 6.798354 7.973104 8.295021 7.509536 6.250699 45 H 5.389912 6.443350 6.649803 5.852742 4.671707 46 H 6.402905 7.386545 7.277232 6.131818 4.910143 47 H 6.747114 7.899004 8.071532 7.124628 5.824913 48 H 7.806619 8.904872 8.910324 7.801073 6.525433 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393996 1.385128 32 H 5.123571 5.023125 5.582657 6.192708 6.266749 33 H 3.349691 4.190875 4.594471 4.329894 3.505486 34 H 3.189672 3.605257 4.991236 5.874858 5.631661 35 H 2.730114 3.991128 4.939834 5.003108 4.067247 36 H 7.256182 8.303952 9.581467 9.978695 9.132873 37 H 8.384247 9.227666 10.590395 11.205999 10.530962 38 H 10.109963 10.736322 12.122937 12.919474 12.413292 39 H 8.162550 8.251721 9.556347 10.668227 10.607055 40 H 5.880368 6.153289 7.509237 8.503334 8.314525 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886478 4.169328 5.142509 5.207095 4.245511 45 H 3.452359 4.429751 5.663905 6.125357 5.460619 46 H 3.366951 3.676533 4.786200 5.527835 5.329521 47 H 4.011891 4.693170 5.619036 5.980392 5.465027 48 H 2.673081 3.129211 3.896204 4.276421 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757242 0.000000 33 H 2.927149 4.162106 0.000000 34 H 4.428814 5.343001 5.237531 0.000000 35 H 2.810151 7.019532 4.429972 3.502278 0.000000 36 H 7.772068 9.374207 8.074717 5.289967 5.190198 37 H 9.150698 9.537912 9.184134 5.763888 6.831059 38 H 11.055705 10.491208 10.973465 7.134442 8.951999 39 H 9.438471 8.343286 9.794087 5.010615 8.070083 40 H 7.100612 7.114092 7.731229 2.713402 5.607697 41 H 3.368978 4.895056 4.883780 3.168807 4.475503 42 H 3.388161 6.865722 5.095615 6.928739 6.007460 43 H 2.136758 6.983759 3.771916 6.552545 4.550466 44 H 2.965227 5.171315 2.556058 3.554725 2.462537 45 H 4.145811 4.707146 3.725304 2.417712 3.245377 46 H 4.338605 7.418163 6.386854 2.590285 3.061165 47 H 4.487549 8.573833 6.703907 3.866605 2.511861 48 H 3.169497 7.583632 5.752457 3.683031 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455370 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926389 10.234427 7.432136 5.485974 42 H 11.039994 12.288501 13.995239 11.657792 9.532398 43 H 9.621758 11.153648 13.138342 11.556380 9.225886 44 H 5.560176 6.821116 8.793630 8.039177 5.806135 45 H 4.832520 5.591495 7.306744 6.366938 4.284128 46 H 5.849697 6.833034 8.404946 6.367758 4.052729 47 H 5.452440 6.920018 8.816343 7.554678 5.195026 48 H 6.739084 8.085732 9.890802 8.069294 5.696033 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632107 6.216047 4.705937 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471081 6.488715 6.182402 4.678391 4.365541 47 H 4.830410 6.896400 6.074001 4.789839 4.920343 48 H 3.436947 5.176187 4.688481 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417644 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8168001765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 748. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3123 1565. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 748. Iteration 1 A^-1*A deviation from orthogonality is 3.29D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000672 0.000000489 0.000001885 2 9 -0.000000986 0.000000595 0.000001448 3 9 -0.000003140 0.000000065 -0.000001131 4 8 -0.000000600 -0.000000073 -0.000000544 5 7 -0.000000007 -0.000000190 -0.000000180 6 7 0.000000416 -0.000000353 -0.000001055 7 7 0.000000154 -0.000000324 -0.000000742 8 7 0.000000457 0.000000047 0.000000378 9 7 0.000003078 -0.000001166 -0.000002269 10 6 0.000000339 -0.000000303 -0.000001308 11 6 0.000000127 -0.000000002 0.000000034 12 6 0.000000191 0.000000095 0.000000330 13 6 -0.000000620 0.000000163 0.000000190 14 6 -0.000000663 0.000000442 0.000000922 15 6 -0.000001429 0.000000440 0.000000827 16 6 0.000000040 0.000000365 0.000000948 17 6 0.000001353 0.000000296 0.000001352 18 6 0.000001051 0.000000005 0.000000623 19 6 0.000002796 -0.000001061 -0.000001707 20 6 0.000001530 -0.000000234 -0.000000010 21 6 0.000002287 -0.000000268 0.000000128 22 6 0.000002603 -0.000000484 -0.000000395 23 6 0.000002317 -0.000000696 -0.000001219 24 6 0.000001573 -0.000000647 -0.000001468 25 6 0.000001143 -0.000000409 -0.000000818 26 6 -0.000001371 0.000000253 0.000000177 27 6 -0.000001931 0.000000105 -0.000000487 28 6 -0.000002567 0.000000200 -0.000000534 29 6 -0.000002773 0.000000421 0.000000164 30 6 -0.000002192 0.000000553 0.000000768 31 6 -0.000001543 0.000000476 0.000000818 32 1 0.000000348 -0.000000672 -0.000001920 33 1 -0.000000154 0.000000152 0.000000498 34 1 -0.000000137 -0.000000190 -0.000000413 35 1 -0.000000712 0.000000585 0.000001477 36 1 0.000001894 0.000000296 0.000001684 37 1 0.000002624 -0.000000121 0.000000727 38 1 0.000003307 -0.000000559 -0.000000276 39 1 0.000001269 -0.000000826 -0.000001967 40 1 0.000000548 -0.000000376 -0.000000936 41 1 -0.000001798 -0.000000065 -0.000000966 42 1 -0.000003277 0.000000496 0.000000088 43 1 -0.000002292 0.000000752 0.000001294 44 1 0.000000264 0.000000273 0.000000951 45 1 0.000000737 -0.000000044 0.000000196 46 1 -0.000001447 0.000000285 0.000000264 47 1 -0.000001474 0.000000640 0.000001333 48 1 -0.000002004 0.000000572 0.000000841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003307 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000169 RMS 0.000000031 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 118 DE= -1.77D-11 DEPred=-1.82D-12 R= 9.73D+00 Trust test= 9.73D+00 RLast= 2.61D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 0 Eigenvalues --- 0.00178 0.00280 0.00309 0.00353 0.00584 Eigenvalues --- 0.00751 0.00848 0.00981 0.01269 0.01615 Eigenvalues --- 0.01709 0.01826 0.01932 0.02007 0.02045 Eigenvalues --- 0.02074 0.02109 0.02122 0.02129 0.02152 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02228 Eigenvalues --- 0.02236 0.02244 0.02260 0.02286 0.02412 Eigenvalues --- 0.02438 0.02531 0.03671 0.04573 0.04650 Eigenvalues --- 0.04925 0.05143 0.05391 0.05494 0.05594 Eigenvalues --- 0.05628 0.05967 0.06504 0.07015 0.07381 Eigenvalues --- 0.08337 0.08620 0.08933 0.09478 0.12461 Eigenvalues --- 0.14563 0.15229 0.15657 0.15784 0.15931 Eigenvalues --- 0.15992 0.15996 0.16002 0.16013 0.16036 Eigenvalues --- 0.16062 0.16081 0.16138 0.16536 0.18276 Eigenvalues --- 0.18885 0.19578 0.20251 0.22043 0.22285 Eigenvalues --- 0.22844 0.22898 0.23514 0.23797 0.23873 Eigenvalues --- 0.24267 0.24571 0.24957 0.24981 0.25218 Eigenvalues --- 0.25436 0.25690 0.25839 0.26312 0.27363 Eigenvalues --- 0.29474 0.29723 0.30596 0.31055 0.32789 Eigenvalues --- 0.33561 0.33698 0.34460 0.34518 0.34544 Eigenvalues --- 0.34666 0.34917 0.35192 0.35278 0.35394 Eigenvalues --- 0.35438 0.35473 0.35497 0.35520 0.35695 Eigenvalues --- 0.35815 0.35959 0.36458 0.36988 0.38399 Eigenvalues --- 0.39077 0.41317 0.41549 0.41982 0.42332 Eigenvalues --- 0.43300 0.45164 0.45343 0.46058 0.46143 Eigenvalues --- 0.46368 0.46703 0.46922 0.47123 0.47687 Eigenvalues --- 0.48003 0.48770 0.49511 0.50710 0.52061 Eigenvalues --- 0.52734 0.53462 0.54488 0.55561 0.58445 Eigenvalues --- 0.62767 0.66911 1.23657 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-8.80076549D-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= 1.78017197D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000602 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90466 A20 1.89114 -0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 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-0.00590 0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.148110D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890925 8.120049 6.735565 2 9 0 -1.792286 10.948070 2.995955 3 9 0 2.395539 9.331945 -0.055777 4 8 0 1.184362 8.321256 4.471355 5 7 0 1.088256 11.290218 4.951495 6 7 0 2.380361 11.058411 5.302332 7 7 0 2.202663 12.983972 4.100518 8 7 0 -0.465263 7.306576 6.529040 9 7 0 3.545365 3.962390 12.095252 10 6 0 2.996081 12.105584 4.768817 11 6 0 1.008411 12.429730 4.233440 12 6 0 0.044444 10.326071 5.219839 13 6 0 0.057024 9.133084 4.227819 14 6 0 -1.258194 8.307035 4.409634 15 6 0 -1.273052 7.083616 3.494301 16 6 0 -1.414259 7.885437 5.841030 17 6 0 -2.157943 7.390894 8.100524 18 6 0 -0.863407 7.021896 7.818245 19 6 0 2.793420 4.484327 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238776 6.213869 10.098965 22 6 0 0.646700 5.595320 10.963374 23 6 0 1.877530 5.119693 10.482013 24 6 0 2.200560 5.275782 9.125385 25 6 0 1.305185 5.895234 8.269614 26 6 0 0.174641 9.632801 2.797733 27 6 0 1.247085 9.243678 1.993662 28 6 0 1.349125 9.725640 0.697485 29 6 0 0.418744 10.595250 0.149052 30 6 0 -0.651656 10.995788 0.941801 31 6 0 -0.751198 10.512505 2.236061 32 1 0 4.063575 12.240965 4.877294 33 1 0 0.069788 12.810144 3.853173 34 1 0 1.018970 7.872685 5.320254 35 1 0 -2.098630 8.958665 4.150988 36 1 0 -2.715096 7.262429 9.017292 37 1 0 -1.179700 6.586962 10.490858 38 1 0 0.397450 5.479969 12.012702 39 1 0 3.150560 4.908546 8.751942 40 1 0 1.553066 6.010457 7.220101 41 1 0 1.996152 8.568486 2.387284 42 1 0 0.533568 10.950597 -0.868305 43 1 0 -1.405622 11.680479 0.570737 44 1 0 -0.909613 10.855328 5.177143 45 1 0 0.183261 9.948506 6.235616 46 1 0 -0.412621 6.443314 3.702535 47 1 0 -2.183882 6.499848 3.644636 48 1 0 -1.230622 7.386446 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815537 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666379 4.235255 4.794097 0.000000 5 N 5.391359 3.498388 5.533227 3.009071 0.000000 6 N 6.202788 4.768913 5.629409 3.100477 1.358807 7 N 7.519698 4.617854 5.536180 4.787001 2.198833 8 N 2.566754 5.244441 7.459633 2.825757 4.557573 9 N 9.350839 12.652566 13.334231 9.093836 10.524624 10 C 7.376274 5.235583 5.597359 4.206180 2.082784 11 C 6.327622 3.401556 5.469715 4.119116 1.349246 12 C 3.972449 2.950613 5.860722 2.424649 1.446074 13 C 4.000679 2.869078 4.884403 1.410413 2.498073 14 C 2.847934 3.042829 5.860043 2.443377 3.833905 15 C 3.767957 3.930897 5.578225 2.919806 5.039314 16 C 1.742348 4.197270 7.167934 2.969643 4.318146 17 C 1.712320 6.232482 9.540814 5.020702 5.971509 18 C 2.547344 6.287458 8.829342 4.133203 5.499619 19 C 8.184517 11.527953 12.415799 8.054178 9.507607 20 C 3.979976 7.575140 9.565448 4.821160 6.289246 21 C 4.688270 8.676336 10.944442 6.175468 7.350291 22 C 6.063283 9.903552 11.766159 7.061595 8.292739 23 C 6.765808 10.172443 11.360300 6.845327 8.323759 24 C 6.302722 9.256759 10.039134 5.653987 7.404865 25 C 4.991036 7.933281 9.072596 4.508542 6.337414 26 C 5.214656 2.374453 3.628419 2.353868 2.867126 27 C 6.393068 3.625923 2.350944 2.644572 3.600324 28 C 7.550785 4.079922 1.348103 4.030079 4.540106 29 C 7.775775 3.621877 2.354912 4.943634 4.898437 30 C 6.844845 2.350077 3.612330 4.793937 4.380825 31 C 5.527008 1.360522 4.067947 3.680286 3.370758 32 H 8.294588 6.285071 5.964891 4.880448 3.124412 33 H 6.250680 2.769379 5.725982 4.666320 2.133955 34 H 4.165522 4.771113 5.738126 0.974269 3.438068 35 H 2.830379 2.320707 6.167152 3.359607 4.029043 36 H 2.443911 7.119833 10.617065 6.082140 6.871628 37 H 4.402370 8.692991 11.469471 6.695594 7.612409 38 H 6.755116 10.770181 12.824908 8.097164 9.170433 39 H 7.132956 9.697369 9.884960 5.816868 7.708582 40 H 4.943096 7.308543 8.042415 3.609895 5.765284 41 H 6.556841 4.514993 2.590546 2.250217 3.848023 42 H 8.806702 4.510222 2.597531 5.987398 5.856030 43 H 7.272406 2.562735 4.511868 5.762570 5.055964 44 H 3.719681 2.354844 6.374023 3.362200 2.057067 45 H 3.611623 3.923942 6.697459 2.600532 2.065956 46 H 4.260599 4.763986 5.509525 2.582267 5.225420 47 H 3.560730 4.512295 6.533370 3.917404 5.946630 48 H 4.658811 3.647503 4.815333 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866071 6.726691 0.000000 9 N 9.892144 12.128790 7.632262 0.000000 10 C 1.326771 1.359301 6.173311 10.967679 0.000000 11 C 2.214789 1.323288 5.804153 11.829626 2.083874 12 C 2.449415 3.602114 3.330339 10.001209 3.475953 13 C 3.203022 4.410137 2.984047 10.039975 4.215031 14 C 4.648232 5.826391 2.474175 10.050813 5.714617 15 C 5.693452 6.874758 3.148314 10.340965 6.713423 16 C 4.975651 6.488958 1.307299 8.894012 6.197611 17 C 6.471226 8.142325 2.311242 7.761457 7.739027 18 C 5.757195 7.666070 1.378988 6.862262 7.073793 19 C 8.954167 11.198391 6.480441 1.169301 10.083107 20 C 6.252318 8.352130 2.458021 5.398700 7.561376 21 C 7.303229 9.368900 3.740277 4.834670 8.578292 22 C 8.055951 10.203528 4.881411 3.514238 9.288470 23 C 7.896221 10.132920 5.088922 2.592984 9.093649 24 C 6.934469 9.201385 4.239309 3.514770 8.139947 25 C 6.051377 8.272668 2.855866 4.836300 7.326879 26 C 3.629129 4.128010 4.443360 11.399964 4.237965 27 C 3.940161 4.397928 5.220551 11.628251 4.353273 28 C 4.903503 4.788099 6.568935 12.959460 4.995232 29 C 5.533421 4.949994 7.231949 14.017213 5.501454 30 C 5.311429 4.698670 6.697930 13.837743 5.402192 31 C 4.416638 4.278977 5.365577 12.592383 4.795295 32 H 2.100548 2.149055 6.898321 10.995556 1.081499 33 H 3.241508 2.154194 6.142947 12.581504 3.146108 34 H 3.464470 5.386477 1.996144 8.220321 4.704305 35 H 5.078964 5.891244 3.324518 10.951199 6.020040 36 H 7.360304 9.005280 3.354861 7.717348 8.609485 37 H 7.719371 9.653940 4.089531 5.638147 8.979649 38 H 8.948744 11.053122 5.843913 3.495602 10.155074 39 H 7.093226 9.367324 4.875040 3.496971 8.227182 40 H 5.462975 7.667052 2.496225 5.650746 6.726192 41 H 3.852901 4.740711 4.980474 10.856372 4.379797 42 H 6.441973 5.622250 8.306459 15.031958 6.259002 43 H 6.091685 5.213269 7.450951 14.727376 6.097506 44 H 3.298612 3.921289 3.823443 10.734042 4.121203 45 H 2.632519 4.225006 2.736142 9.026221 3.836201 46 H 5.626652 7.055375 2.955863 9.605120 6.694588 47 H 6.660387 7.841777 3.453150 10.520260 7.714925 48 H 5.889600 6.772059 4.155995 11.298821 6.748024 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431186 1.551605 0.000000 14 C 4.707989 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394838 2.910393 2.514707 1.500332 2.483947 17 C 7.097183 4.665204 4.789484 3.907881 4.700505 18 C 6.752717 4.300404 4.265614 3.664160 4.343743 19 C 10.826469 8.915057 8.948508 8.913051 9.234820 20 C 7.606430 5.292345 5.288230 4.924285 5.460379 21 C 8.636943 6.387198 6.563511 6.147280 6.741497 22 C 9.598542 7.465314 7.630937 7.343945 7.854141 23 C 9.655914 7.626077 7.650914 7.540935 7.912729 24 C 8.748218 6.738512 6.592396 6.587092 6.858816 25 C 7.686248 5.524754 5.327071 5.223710 5.555464 26 C 3.252574 2.522731 1.519439 2.531580 3.013198 27 C 3.901858 3.609174 2.533759 3.604254 3.642647 28 C 4.464434 4.744934 3.805773 4.752957 4.655994 29 C 4.516110 5.091703 4.348000 5.118652 5.136578 30 C 3.955616 4.385737 3.843151 4.429802 4.712375 31 C 3.280472 3.093661 2.554041 3.137764 3.689550 32 H 3.127972 4.465151 5.112063 6.634436 7.549206 33 H 1.081818 2.835320 3.696118 4.727703 5.892803 34 H 4.684862 2.641758 1.925451 2.490656 3.034815 35 H 4.659269 2.757718 2.164063 1.094464 2.151424 36 H 7.965597 5.605498 5.841494 4.944116 5.710945 37 H 8.836348 6.577469 6.872982 6.320293 7.014784 38 H 10.449371 8.351784 8.606134 8.278895 8.827538 39 H 9.031825 7.174488 6.919854 7.059921 7.207084 40 H 7.100975 4.990141 4.576319 4.590880 4.797937 41 H 4.392395 3.862853 2.732500 3.840446 3.757395 42 H 5.333021 6.139607 5.431475 6.168911 6.103257 43 H 4.450205 5.054826 4.690714 5.112630 5.449399 44 H 2.654832 1.091861 2.191284 2.684097 4.146065 45 H 3.293334 1.092533 2.170737 2.847180 4.224128 46 H 6.175627 4.193676 2.780532 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211819 5.753251 10.334796 6.777228 27 C 4.871326 7.233312 6.581509 10.626098 7.424088 28 C 6.121984 8.517955 7.931629 11.975369 8.805235 29 C 6.565181 8.951711 8.557411 12.993809 9.577492 30 C 5.853059 8.155457 7.944944 12.765802 9.093027 31 C 4.509650 6.790827 6.584658 11.501692 7.752114 32 H 7.064424 8.521719 7.756483 10.193295 8.079534 33 H 5.514228 7.236785 7.077885 11.541428 8.081072 34 H 2.488368 4.249095 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726183 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897611 6.990265 42 H 7.629182 10.017765 9.635474 14.022761 10.651788 43 H 6.494490 8.698518 8.632656 13.637800 9.852161 44 H 3.084748 4.701786 4.655401 9.624153 5.808399 45 H 2.638944 3.937068 3.487875 7.937746 4.365934 46 H 2.766976 4.825595 4.180554 8.536398 5.059802 47 H 2.708564 4.544180 4.408536 9.406412 5.572400 48 H 3.437493 5.731138 5.398193 10.209324 6.506417 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072823 7.945259 6.722277 27 C 8.779720 9.701893 9.458162 8.216739 7.113581 28 C 10.160797 11.087895 10.827324 9.568473 8.485934 29 C 10.891722 11.916410 11.784730 10.585186 9.424407 30 C 10.338805 11.457867 11.486554 10.383865 9.140116 31 C 8.975864 10.114288 10.197468 9.143245 7.870938 32 H 9.061014 9.637428 9.322241 8.368446 7.706157 33 H 9.089333 10.146008 10.312734 9.439440 8.297417 34 H 5.212454 6.096702 5.912685 4.755952 3.562437 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176604 8.799595 7.502379 6.498116 42 H 11.971388 12.987702 12.831032 11.612761 10.471564 43 H 11.046832 12.216713 12.331114 11.278594 10.004511 44 H 6.798346 7.973097 8.295018 7.509536 6.250699 45 H 5.389907 6.443346 6.649802 5.852744 4.671710 46 H 6.402905 7.386544 7.277230 6.131814 4.910138 47 H 6.747117 7.899005 8.071531 7.124624 5.824909 48 H 7.806619 8.904872 8.910322 7.801070 6.525430 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123563 5.023115 5.582643 6.192692 6.266735 33 H 3.349695 4.190882 4.594479 4.329900 3.505489 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730114 3.991127 4.939833 5.003106 4.067246 36 H 7.256180 8.303951 9.581466 9.978693 9.132870 37 H 8.384243 9.227663 10.590392 11.205996 10.530957 38 H 10.109961 10.736320 12.122934 12.919471 12.413289 39 H 8.162553 8.251724 9.556350 10.668230 10.607057 40 H 5.880371 6.153293 7.509240 8.503337 8.314528 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886480 4.169330 5.142511 5.207097 4.245514 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366953 3.676535 4.786203 5.527837 5.329523 47 H 4.011891 4.693171 5.619036 5.980392 5.465026 48 H 2.673081 3.129211 3.896204 4.276422 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757232 0.000000 33 H 2.927151 4.162106 0.000000 34 H 4.428814 5.343005 5.237535 0.000000 35 H 2.810149 7.019529 4.429968 3.502280 0.000000 36 H 7.772065 9.374209 8.074704 5.289967 5.190198 37 H 9.150693 9.537913 9.184121 5.763886 6.831058 38 H 11.055701 10.491215 10.973456 7.134440 8.951999 39 H 9.438474 8.343313 9.794098 5.010617 8.070083 40 H 7.100615 7.114115 7.731239 2.713406 5.607697 41 H 3.368978 4.895048 4.883787 3.168807 4.475503 42 H 3.388161 6.865704 5.095622 6.928738 6.007459 43 H 2.136758 6.983745 3.771918 6.552545 4.550464 44 H 2.965229 5.171315 2.556057 3.554725 2.462536 45 H 4.145812 4.707148 3.725303 2.417712 3.245379 46 H 4.338606 7.418163 6.386857 2.590284 3.061165 47 H 4.487548 8.573831 6.703905 3.866606 2.511860 48 H 3.169497 7.583625 5.752458 3.683030 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926387 10.234425 7.432139 5.485978 42 H 11.039992 12.288498 13.995236 11.657794 9.532401 43 H 9.621755 11.153643 13.138339 11.556383 9.225889 44 H 5.560165 6.821104 8.793621 8.039180 5.806138 45 H 4.832515 5.591487 7.306738 6.366943 4.284134 46 H 5.849699 6.833035 8.404946 6.367753 4.052722 47 H 5.452444 6.920023 8.816346 7.554673 5.195020 48 H 6.739086 8.085733 9.890802 8.069289 5.696028 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632108 6.216050 4.705940 0.000000 45 H 4.472213 7.182799 6.133118 1.771176 0.000000 46 H 3.471084 6.488717 6.182403 4.678390 4.365541 47 H 4.830412 6.896400 6.074000 4.789837 4.920344 48 H 3.436947 5.176187 4.688481 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417646 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8169956104 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2608 503. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2928 2726. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000935 0.000000423 0.000001963 2 9 -0.000001049 0.000000651 0.000001508 3 9 -0.000003147 0.000000077 -0.000001127 4 8 -0.000000566 -0.000000097 -0.000000589 5 7 -0.000000036 0.000000137 -0.000000392 6 7 0.000000869 -0.000000608 -0.000000757 7 7 -0.000000269 -0.000000583 -0.000000530 8 7 0.000000733 -0.000000032 0.000000296 9 7 0.000003066 -0.000001196 -0.000002269 10 6 0.000000175 -0.000000239 -0.000001472 11 6 0.000000297 0.000000325 -0.000000342 12 6 0.000000136 -0.000000084 0.000000306 13 6 -0.000000604 0.000000097 0.000000305 14 6 -0.000000622 0.000000310 0.000000916 15 6 -0.000001470 0.000000506 0.000000835 16 6 -0.000000329 0.000000491 0.000000868 17 6 0.000001310 0.000000293 0.000001243 18 6 0.000000824 0.000000044 0.000000981 19 6 0.000002696 -0.000000915 -0.000001836 20 6 0.000001562 -0.000000227 -0.000000005 21 6 0.000002320 -0.000000276 0.000000147 22 6 0.000002655 -0.000000489 -0.000000455 23 6 0.000002327 -0.000000735 -0.000001167 24 6 0.000001570 -0.000000680 -0.000001393 25 6 0.000001177 -0.000000437 -0.000000771 26 6 -0.000001379 0.000000270 0.000000230 27 6 -0.000001791 0.000000091 -0.000000594 28 6 -0.000002626 0.000000237 -0.000000526 29 6 -0.000002725 0.000000402 0.000000154 30 6 -0.000002142 0.000000562 0.000000734 31 6 -0.000001580 0.000000558 0.000000731 32 1 0.000000333 -0.000000728 -0.000001857 33 1 -0.000000075 0.000000137 0.000000580 34 1 -0.000000306 -0.000000089 -0.000000422 35 1 -0.000000678 0.000000593 0.000001481 36 1 0.000001914 0.000000290 0.000001638 37 1 0.000002627 -0.000000145 0.000000736 38 1 0.000003301 -0.000000565 -0.000000295 39 1 0.000001257 -0.000000816 -0.000001973 40 1 0.000000578 -0.000000381 -0.000000968 41 1 -0.000001824 -0.000000075 -0.000000970 42 1 -0.000003297 0.000000478 0.000000106 43 1 -0.000002289 0.000000728 0.000001311 44 1 0.000000266 0.000000283 0.000000909 45 1 0.000000754 -0.000000057 0.000000311 46 1 -0.000001413 0.000000283 0.000000284 47 1 -0.000001458 0.000000641 0.000001324 48 1 -0.000002006 0.000000548 0.000000816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003301 RMS 0.000001180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000415 RMS 0.000000060 Search for a local minimum. Step number 119 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 119 DE= 0.00D+00 DEPred=-1.15D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 1.94D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 -1 Eigenvalues --- 0.00179 0.00281 0.00303 0.00354 0.00585 Eigenvalues --- 0.00751 0.00848 0.00981 0.01267 0.01615 Eigenvalues --- 0.01711 0.01826 0.01932 0.02014 0.02045 Eigenvalues --- 0.02084 0.02109 0.02122 0.02128 0.02153 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02228 Eigenvalues --- 0.02237 0.02244 0.02260 0.02285 0.02421 Eigenvalues --- 0.02438 0.02532 0.03675 0.04574 0.04671 Eigenvalues --- 0.04921 0.05148 0.05392 0.05507 0.05594 Eigenvalues --- 0.05631 0.05973 0.06527 0.07008 0.07387 Eigenvalues --- 0.08331 0.08618 0.08892 0.09481 0.12449 Eigenvalues --- 0.14547 0.15274 0.15654 0.15785 0.15928 Eigenvalues --- 0.15993 0.15996 0.16002 0.16012 0.16036 Eigenvalues --- 0.16060 0.16081 0.16138 0.16520 0.18316 Eigenvalues --- 0.18817 0.19554 0.20261 0.22044 0.22286 Eigenvalues --- 0.22861 0.22900 0.23523 0.23799 0.23872 Eigenvalues --- 0.24250 0.24565 0.24957 0.24982 0.25216 Eigenvalues --- 0.25428 0.25683 0.25849 0.26293 0.27415 Eigenvalues --- 0.29461 0.29718 0.30602 0.31067 0.32787 Eigenvalues --- 0.33562 0.33685 0.34459 0.34516 0.34548 Eigenvalues --- 0.34658 0.34927 0.35185 0.35276 0.35394 Eigenvalues --- 0.35436 0.35473 0.35497 0.35521 0.35692 Eigenvalues --- 0.35812 0.35958 0.36455 0.36968 0.38354 Eigenvalues --- 0.39077 0.41263 0.41534 0.41977 0.42330 Eigenvalues --- 0.43315 0.45173 0.45381 0.46047 0.46115 Eigenvalues --- 0.46379 0.46703 0.46921 0.47123 0.47683 Eigenvalues --- 0.48000 0.48729 0.49543 0.50619 0.52081 Eigenvalues --- 0.52778 0.53471 0.54443 0.55553 0.58430 Eigenvalues --- 0.62819 0.66765 1.23643 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.23157077D-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= 1.78985260D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 -0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 -0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 -0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90466 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 -0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 -0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 -0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 0.00000 0.00000 0.00000 0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10117 -0.00000 0.00000 0.00000 0.00000 2.10117 A77 2.12017 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0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 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=-1.518490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890924 8.120052 6.735567 2 9 0 -1.792285 10.948072 2.995955 3 9 0 2.395538 9.331942 -0.055778 4 8 0 1.184362 8.321256 4.471356 5 7 0 1.088256 11.290219 4.951494 6 7 0 2.380361 11.058413 5.302333 7 7 0 2.202662 12.983973 4.100517 8 7 0 -0.465263 7.306577 6.529041 9 7 0 3.545365 3.962387 12.095250 10 6 0 2.996080 12.105587 4.768817 11 6 0 1.008411 12.429730 4.233438 12 6 0 0.044444 10.326072 5.219838 13 6 0 0.057024 9.133085 4.227819 14 6 0 -1.258194 8.307035 4.409634 15 6 0 -1.273051 7.083616 3.494302 16 6 0 -1.414259 7.885438 5.841031 17 6 0 -2.157943 7.390896 8.100526 18 6 0 -0.863407 7.021898 7.818246 19 6 0 2.793420 4.484325 11.367635 20 6 0 0.071501 6.373064 8.738635 21 6 0 -0.238777 6.213865 10.098965 22 6 0 0.646698 5.595315 10.963373 23 6 0 1.877530 5.119691 10.482012 24 6 0 2.200561 5.275784 9.125385 25 6 0 1.305186 5.895238 8.269615 26 6 0 0.174641 9.632801 2.797733 27 6 0 1.247084 9.243676 1.993661 28 6 0 1.349124 9.725637 0.697484 29 6 0 0.418744 10.595248 0.149052 30 6 0 -0.651655 10.995788 0.941800 31 6 0 -0.751197 10.512506 2.236060 32 1 0 4.063575 12.240968 4.877296 33 1 0 0.069788 12.810144 3.853170 34 1 0 1.018969 7.872686 5.320255 35 1 0 -2.098630 8.958665 4.150988 36 1 0 -2.715096 7.262433 9.017293 37 1 0 -1.179703 6.586955 10.490858 38 1 0 0.397447 5.479961 12.012701 39 1 0 3.150562 4.908551 8.751942 40 1 0 1.553068 6.010464 7.220103 41 1 0 1.996150 8.568483 2.387283 42 1 0 0.533568 10.950594 -0.868306 43 1 0 -1.405621 11.680479 0.570737 44 1 0 -0.909613 10.855328 5.177142 45 1 0 0.183261 9.948508 6.235616 46 1 0 -0.412620 6.443314 3.702538 47 1 0 -2.183881 6.499848 3.644638 48 1 0 -1.230621 7.386445 2.444909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815538 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666378 4.235256 4.794098 0.000000 5 N 5.391358 3.498387 5.533228 3.009072 0.000000 6 N 6.202787 4.768912 5.629412 3.100478 1.358807 7 N 7.519696 4.617852 5.536184 4.787002 2.198833 8 N 2.566753 5.244442 7.459633 2.825757 4.557574 9 N 9.350839 12.652568 13.334231 9.093835 10.524626 10 C 7.376273 5.235582 5.597364 4.206182 2.082784 11 C 6.327621 3.401554 5.469715 4.119117 1.349246 12 C 3.972448 2.950613 5.860722 2.424649 1.446074 13 C 4.000679 2.869079 4.884403 1.410413 2.498074 14 C 2.847935 3.042830 5.860042 2.443377 3.833905 15 C 3.767958 3.930900 5.578224 2.919806 5.039314 16 C 1.742348 4.197271 7.167934 2.969643 4.318147 17 C 1.712320 6.232483 9.540814 5.020702 5.971509 18 C 2.547344 6.287460 8.829342 4.133203 5.499620 19 C 8.184517 11.527954 12.415799 8.054177 9.507610 20 C 3.979976 7.575141 9.565448 4.821160 6.289248 21 C 4.688270 8.676339 10.944443 6.175469 7.350296 22 C 6.063284 9.903555 11.766160 7.061595 8.292744 23 C 6.765808 10.172444 11.360300 6.845326 8.323761 24 C 6.302722 9.256758 10.039133 5.653985 7.404864 25 C 4.991036 7.933281 9.072595 4.508540 6.337413 26 C 5.214655 2.374453 3.628419 2.353868 2.867126 27 C 6.393068 3.625923 2.350944 2.644573 3.600325 28 C 7.550785 4.079922 1.348103 4.030079 4.540106 29 C 7.775775 3.621877 2.354912 4.943635 4.898437 30 C 6.844846 2.350077 3.612330 4.793938 4.380824 31 C 5.527009 1.360522 4.067947 3.680287 3.370757 32 H 8.294586 6.285070 5.964897 4.880450 3.124412 33 H 6.250679 2.769377 5.725983 4.666320 2.133955 34 H 4.165520 4.771112 5.738127 0.974269 3.438069 35 H 2.830380 2.320708 6.167151 3.359607 4.029043 36 H 2.443911 7.119834 10.617065 6.082140 6.871628 37 H 4.402371 8.692995 11.469474 6.695596 7.612416 38 H 6.755117 10.770184 12.824910 8.097165 9.170439 39 H 7.132956 9.697367 9.884957 5.816865 7.708580 40 H 4.943096 7.308542 8.042413 3.609891 5.765280 41 H 6.556840 4.514993 2.590546 2.250218 3.848025 42 H 8.806702 4.510222 2.597531 5.987398 5.856030 43 H 7.272406 2.562735 4.511868 5.762571 5.055963 44 H 3.719680 2.354843 6.374024 3.362200 2.057067 45 H 3.611622 3.923941 6.697459 2.600532 2.065956 46 H 4.260599 4.763988 5.509524 2.582266 5.225419 47 H 3.560732 4.512298 6.533369 3.917403 5.946630 48 H 4.658812 3.647506 4.815332 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866073 6.726692 0.000000 9 N 9.892146 12.128793 7.632262 0.000000 10 C 1.326771 1.359301 6.173312 10.967681 0.000000 11 C 2.214790 1.323288 5.804154 11.829629 2.083874 12 C 2.449415 3.602114 3.330339 10.001210 3.475953 13 C 3.203023 4.410137 2.984047 10.039975 4.215032 14 C 4.648233 5.826391 2.474175 10.050813 5.714618 15 C 5.693453 6.874758 3.148313 10.340962 6.713424 16 C 4.975651 6.488957 1.307300 8.894012 6.197612 17 C 6.471226 8.142325 2.311242 7.761457 7.739027 18 C 5.757196 7.666070 1.378989 6.862262 7.073793 19 C 8.954169 11.198393 6.480440 1.169301 10.083109 20 C 6.252319 8.352131 2.458021 5.398700 7.561377 21 C 7.303233 9.368905 3.740277 4.834670 8.578296 22 C 8.055955 10.203533 4.881411 3.514238 9.288474 23 C 7.896223 10.132922 5.088922 2.592983 9.093651 24 C 6.934468 9.201384 4.239309 3.514770 8.139947 25 C 6.051375 8.272666 2.855865 4.836300 7.326878 26 C 3.629130 4.128011 4.443361 11.399964 4.237966 27 C 3.940164 4.397931 5.220552 11.628251 4.353276 28 C 4.903506 4.788101 6.568935 12.959460 4.995235 29 C 5.533423 4.949995 7.231950 14.017213 5.501456 30 C 5.311429 4.698670 6.697931 13.837743 5.402192 31 C 4.416638 4.278976 5.365578 12.592384 4.795295 32 H 2.100548 2.149055 6.898322 10.995559 1.081499 33 H 3.241509 2.154193 6.142948 12.581507 3.146108 34 H 3.464472 5.386478 1.996143 8.220321 4.704307 35 H 5.078965 5.891245 3.324518 10.951199 6.020041 36 H 7.360304 9.005279 3.354861 7.717350 8.609484 37 H 7.719377 9.653947 4.089532 5.638147 8.979655 38 H 8.948749 11.053128 5.843913 3.495602 10.155080 39 H 7.093223 9.367321 4.875039 3.496971 8.227179 40 H 5.462970 7.667047 2.496224 5.650746 6.726188 41 H 3.852906 4.740714 4.980474 10.856372 4.379802 42 H 6.441975 5.622251 8.306460 15.031957 6.259004 43 H 6.091685 5.213268 7.450952 14.727376 6.097505 44 H 3.298612 3.921289 3.823443 10.734044 4.121203 45 H 2.632518 4.225006 2.736143 9.026222 3.836201 46 H 5.626653 7.055375 2.955862 9.605117 6.694589 47 H 6.660388 7.841777 3.453149 10.520257 7.714926 48 H 5.889602 6.772060 4.155994 11.298818 6.748026 11 12 13 14 15 11 C 0.000000 12 C 2.515472 0.000000 13 C 3.431186 1.551605 0.000000 14 C 4.707989 2.535706 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394838 2.910393 2.514707 1.500332 2.483947 17 C 7.097183 4.665203 4.789484 3.907882 4.700505 18 C 6.752718 4.300405 4.265615 3.664160 4.343743 19 C 10.826472 8.915059 8.948508 8.913050 9.234818 20 C 7.606432 5.292346 5.288230 4.924285 5.460378 21 C 8.636948 6.387201 6.563513 6.147281 6.741496 22 C 9.598547 7.465317 7.630938 7.343946 7.854139 23 C 9.655916 7.626078 7.650915 7.540935 7.912727 24 C 8.748218 6.738511 6.592394 6.587091 6.858814 25 C 7.686247 5.524753 5.327070 5.223709 5.555462 26 C 3.252573 2.522731 1.519439 2.531580 3.013199 27 C 3.901859 3.609175 2.533759 3.604253 3.642646 28 C 4.464434 4.744934 3.805773 4.752957 4.655993 29 C 4.516109 5.091703 4.348001 5.118653 5.136578 30 C 3.955614 4.385736 3.843151 4.429803 4.712376 31 C 3.280470 3.093661 2.554042 3.137765 3.689552 32 H 3.127972 4.465151 5.112064 6.634437 7.549207 33 H 1.081818 2.835320 3.696118 4.727703 5.892803 34 H 4.684862 2.641757 1.925450 2.490654 3.034813 35 H 4.659269 2.757718 2.164063 1.094464 2.151424 36 H 7.965597 5.605498 5.841494 4.944116 5.710945 37 H 8.836355 6.577475 6.872985 6.320294 7.014783 38 H 10.449378 8.351789 8.606136 8.278896 8.827536 39 H 9.031823 7.174486 6.919852 7.059919 7.207082 40 H 7.100972 4.990137 4.576316 4.590879 4.797936 41 H 4.392396 3.862854 2.732500 3.840445 3.757393 42 H 5.333020 6.139607 5.431476 6.168911 6.103257 43 H 4.450203 5.054825 4.690715 5.112631 5.449400 44 H 2.654832 1.091862 2.191284 2.684097 4.146065 45 H 3.293335 1.092533 2.170737 2.847181 4.224128 46 H 6.175627 4.193676 2.780531 2.165280 1.092562 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010376 2.498952 3.714169 1.404321 22 C 5.977508 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207196 4.269283 1.423683 2.805717 24 C 5.537526 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211819 5.753252 10.334796 6.777229 27 C 4.871326 7.233312 6.581509 10.626098 7.424088 28 C 6.121985 8.517955 7.931630 11.975369 8.805235 29 C 6.565181 8.951711 8.557411 12.993809 9.577492 30 C 5.853059 8.155458 7.944945 12.765802 9.093028 31 C 4.509651 6.790827 6.584659 11.501692 7.752115 32 H 7.064424 8.521719 7.756483 10.193297 8.079535 33 H 5.514228 7.236785 7.077886 11.541430 8.081074 34 H 2.488366 4.249093 3.241472 7.155450 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695727 36 H 3.488403 1.080456 2.219081 6.601950 2.938324 37 H 4.833422 2.704989 2.726183 4.579902 2.163688 38 H 6.867176 5.048446 4.643358 2.673591 3.409308 39 H 6.178418 5.896322 4.631411 2.673830 3.409633 40 H 3.771259 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897611 6.990265 42 H 7.629182 10.017765 9.635475 14.022760 10.651789 43 H 6.494491 8.698519 8.632657 13.637800 9.852162 44 H 3.084747 4.701786 4.655401 9.624154 5.808400 45 H 2.638944 3.937068 3.487876 7.937748 4.365935 46 H 2.766976 4.825595 4.180553 8.536395 5.059801 47 H 2.708564 4.544180 4.408536 9.406409 5.572398 48 H 3.437494 5.731138 5.398193 10.209321 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072672 9.121502 9.072824 7.945258 6.722276 27 C 8.779721 9.701894 9.458162 8.216737 7.113580 28 C 10.160799 11.087896 10.827324 9.568471 8.485933 29 C 10.891724 11.916411 11.784730 10.585184 9.424406 30 C 10.338807 11.457869 11.486554 10.383864 9.140115 31 C 8.975866 10.114290 10.197469 9.143245 7.870938 32 H 9.061018 9.637431 9.322243 8.368444 7.706155 33 H 9.089338 10.146012 10.312737 9.439439 8.297416 34 H 5.212455 6.096703 5.912685 4.755951 3.562435 35 H 6.809656 8.078214 8.404132 7.535999 6.159029 36 H 2.898562 4.227076 5.275315 5.303031 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873904 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367149 9.176605 8.799595 7.502377 6.498115 42 H 11.971389 12.987704 12.831032 11.612760 10.471563 43 H 11.046834 12.216715 12.331115 11.278594 10.004510 44 H 6.798350 7.973100 8.295020 7.509535 6.250698 45 H 5.389911 6.443349 6.649804 5.852744 4.671709 46 H 6.402902 7.386541 7.277227 6.131812 4.910137 47 H 6.747114 7.899002 8.071528 7.124623 5.824908 48 H 7.806618 8.904870 8.910320 7.801068 6.525429 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432175 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390912 0.000000 31 C 1.395183 2.379457 2.719877 2.393995 1.385128 32 H 5.123565 5.023119 5.582647 6.192695 6.266736 33 H 3.349694 4.190882 4.594479 4.329899 3.505487 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730113 3.991127 4.939832 5.003106 4.067246 36 H 7.256180 8.303951 9.581466 9.978693 9.132870 37 H 8.384247 9.227666 10.590395 11.205999 10.530961 38 H 10.109963 10.736321 12.122936 12.919473 12.413291 39 H 8.162551 8.251721 9.556348 10.668227 10.607055 40 H 5.880369 6.153290 7.509238 8.503335 8.314526 41 H 2.149218 1.082555 2.147806 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886480 4.169330 5.142512 5.207097 4.245514 45 H 3.452359 4.429751 5.663904 6.125357 5.460620 46 H 3.366953 3.676535 4.786203 5.527838 5.329524 47 H 4.011891 4.693170 5.619036 5.980392 5.465028 48 H 2.673081 3.129210 3.896203 4.276422 3.952454 31 32 33 34 35 31 C 0.000000 32 H 5.757233 0.000000 33 H 2.927149 4.162106 0.000000 34 H 4.428814 5.343007 5.237535 0.000000 35 H 2.810150 7.019529 4.429968 3.502279 0.000000 36 H 7.772065 9.374207 8.074704 5.289966 5.190198 37 H 9.150697 9.537919 9.184128 5.763887 6.831060 38 H 11.055704 10.491221 10.973463 7.134441 8.952000 39 H 9.438472 8.343309 9.794095 5.010615 8.070082 40 H 7.100612 7.114110 7.731235 2.713403 5.607696 41 H 3.368978 4.895053 4.883788 3.168808 4.475502 42 H 3.388161 6.865708 5.095621 6.928739 6.007459 43 H 2.136758 6.983745 3.771916 6.552545 4.550465 44 H 2.965229 5.171315 2.556058 3.554724 2.462536 45 H 4.145812 4.707148 3.725303 2.417712 3.245380 46 H 4.338607 7.418164 6.386856 2.590282 3.061165 47 H 4.487549 8.573833 6.703906 3.866603 2.511860 48 H 3.169499 7.583627 5.752458 3.683029 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232733 0.000000 38 H 4.673071 2.455370 0.000000 39 H 6.325908 4.959039 4.305659 0.000000 40 H 4.797348 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926389 10.234427 7.432136 5.485975 42 H 11.039992 12.288501 13.995238 11.657792 9.532398 43 H 9.621755 11.153647 13.138342 11.556381 9.225886 44 H 5.560165 6.821110 8.793626 8.039178 5.806135 45 H 4.832515 5.591493 7.306743 6.366941 4.284130 46 H 5.849699 6.833033 8.404943 6.367751 4.052722 47 H 5.452444 6.920021 8.816342 7.554671 5.195020 48 H 6.739086 8.085733 9.890800 8.069287 5.696027 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632109 6.216050 4.705939 0.000000 45 H 4.472215 7.182799 6.133118 1.771177 0.000000 46 H 3.471082 6.488718 6.182405 4.678390 4.365541 47 H 4.830410 6.896401 6.074002 4.789837 4.920344 48 H 3.436945 5.176188 4.688483 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417646 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8168914325 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000007 0.000000 0.000001 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3134 1747. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2272 2073. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000523 0.000000581 0.000001783 2 9 -0.000000935 0.000000586 0.000001428 3 9 -0.000003073 0.000000052 -0.000001190 4 8 -0.000000680 -0.000000061 -0.000000480 5 7 0.000000395 -0.000000206 -0.000000140 6 7 0.000000028 -0.000000237 -0.000001169 7 7 0.000000232 0.000000065 -0.000000924 8 7 0.000000184 0.000000144 0.000000395 9 7 0.000003049 -0.000001158 -0.000002293 10 6 0.000000377 -0.000000667 -0.000001104 11 6 -0.000000172 -0.000000376 0.000000163 12 6 0.000000271 0.000000198 0.000000345 13 6 -0.000000614 0.000000240 0.000000134 14 6 -0.000000693 0.000000424 0.000000948 15 6 -0.000001425 0.000000453 0.000000842 16 6 0.000000337 0.000000172 0.000001118 17 6 0.000001411 0.000000233 0.000001434 18 6 0.000001346 0.000000002 0.000000350 19 6 0.000002811 -0.000001045 -0.000001701 20 6 0.000001528 -0.000000214 -0.000000062 21 6 0.000002299 -0.000000261 0.000000064 22 6 0.000002658 -0.000000517 -0.000000383 23 6 0.000002283 -0.000000684 -0.000001236 24 6 0.000001530 -0.000000628 -0.000001469 25 6 0.000001099 -0.000000391 -0.000000802 26 6 -0.000001355 0.000000244 0.000000139 27 6 -0.000002056 0.000000146 -0.000000350 28 6 -0.000002555 0.000000150 -0.000000456 29 6 -0.000002760 0.000000455 0.000000073 30 6 -0.000002273 0.000000580 0.000000856 31 6 -0.000001450 0.000000368 0.000000900 32 1 0.000000447 -0.000000621 -0.000001929 33 1 -0.000000160 0.000000220 0.000000474 34 1 -0.000000132 -0.000000135 -0.000000493 35 1 -0.000000693 0.000000564 0.000001482 36 1 0.000001809 0.000000285 0.000001797 37 1 0.000002589 -0.000000113 0.000000741 38 1 0.000003308 -0.000000561 -0.000000269 39 1 0.000001266 -0.000000828 -0.000001959 40 1 0.000000547 -0.000000395 -0.000000872 41 1 -0.000001814 -0.000000049 -0.000000991 42 1 -0.000003276 0.000000502 0.000000054 43 1 -0.000002298 0.000000759 0.000001279 44 1 0.000000320 0.000000235 0.000000947 45 1 0.000000722 0.000000002 0.000000103 46 1 -0.000001476 0.000000306 0.000000256 47 1 -0.000001468 0.000000631 0.000001320 48 1 -0.000002008 0.000000551 0.000000849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003308 RMS 0.000001178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000309 RMS 0.000000053 Search for a local minimum. Step number 120 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 120 DE= -1.91D-11 DEPred=-1.52D-12 R= 1.26D+01 Trust test= 1.26D+01 RLast= 1.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 1 Eigenvalues --- 0.00179 0.00284 0.00309 0.00353 0.00585 Eigenvalues --- 0.00752 0.00846 0.00982 0.01270 0.01613 Eigenvalues --- 0.01712 0.01826 0.01933 0.02009 0.02044 Eigenvalues --- 0.02075 0.02109 0.02122 0.02129 0.02152 Eigenvalues --- 0.02174 0.02186 0.02208 0.02217 0.02228 Eigenvalues --- 0.02237 0.02244 0.02260 0.02285 0.02415 Eigenvalues --- 0.02439 0.02532 0.03665 0.04574 0.04668 Eigenvalues --- 0.04923 0.05150 0.05391 0.05510 0.05595 Eigenvalues --- 0.05630 0.05973 0.06545 0.06996 0.07384 Eigenvalues --- 0.08332 0.08613 0.08797 0.09481 0.12457 Eigenvalues --- 0.14547 0.15222 0.15651 0.15785 0.15928 Eigenvalues --- 0.15991 0.15996 0.16002 0.16013 0.16037 Eigenvalues --- 0.16062 0.16079 0.16134 0.16520 0.18248 Eigenvalues --- 0.18918 0.19561 0.20235 0.22041 0.22277 Eigenvalues --- 0.22818 0.22900 0.23497 0.23799 0.23877 Eigenvalues --- 0.24296 0.24573 0.24957 0.24982 0.25214 Eigenvalues --- 0.25422 0.25642 0.25866 0.26257 0.27467 Eigenvalues --- 0.29465 0.29717 0.30607 0.31061 0.32763 Eigenvalues --- 0.33541 0.33665 0.34461 0.34517 0.34543 Eigenvalues --- 0.34664 0.34915 0.35164 0.35276 0.35394 Eigenvalues --- 0.35434 0.35474 0.35496 0.35521 0.35699 Eigenvalues --- 0.35815 0.35962 0.36446 0.36996 0.38292 Eigenvalues --- 0.39097 0.41229 0.41517 0.41970 0.42330 Eigenvalues --- 0.43290 0.45167 0.45320 0.46014 0.46179 Eigenvalues --- 0.46385 0.46703 0.46922 0.47123 0.47685 Eigenvalues --- 0.48000 0.48731 0.49506 0.50621 0.52042 Eigenvalues --- 0.52787 0.53497 0.54441 0.55551 0.58413 Eigenvalues --- 0.62763 0.66642 1.23611 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-1.72551183D-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= 1.79414687D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 -0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 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 0.000002 0.000004 YES Predicted change in Energy=-1.181989D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890925 8.120047 6.735565 2 9 0 -1.792286 10.948070 2.995955 3 9 0 2.395538 9.331945 -0.055778 4 8 0 1.184362 8.321256 4.471354 5 7 0 1.088256 11.290218 4.951495 6 7 0 2.380361 11.058411 5.302332 7 7 0 2.202664 12.983972 4.100519 8 7 0 -0.465262 7.306577 6.529040 9 7 0 3.545365 3.962391 12.095253 10 6 0 2.996081 12.105584 4.768818 11 6 0 1.008412 12.429729 4.233440 12 6 0 0.044444 10.326071 5.219839 13 6 0 0.057024 9.133084 4.227819 14 6 0 -1.258194 8.307035 4.409634 15 6 0 -1.273052 7.083616 3.494301 16 6 0 -1.414259 7.885437 5.841030 17 6 0 -2.157943 7.390892 8.100524 18 6 0 -0.863407 7.021896 7.818244 19 6 0 2.793420 4.484328 11.367637 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238776 6.213868 10.098965 22 6 0 0.646699 5.595320 10.963374 23 6 0 1.877530 5.119693 10.482013 24 6 0 2.200560 5.275783 9.125385 25 6 0 1.305186 5.895235 8.269615 26 6 0 0.174641 9.632801 2.797733 27 6 0 1.247084 9.243678 1.993661 28 6 0 1.349124 9.725639 0.697485 29 6 0 0.418744 10.595250 0.149052 30 6 0 -0.651656 10.995788 0.941801 31 6 0 -0.751198 10.512505 2.236061 32 1 0 4.063576 12.240964 4.877295 33 1 0 0.069789 12.810144 3.853172 34 1 0 1.018970 7.872686 5.320254 35 1 0 -2.098630 8.958665 4.150989 36 1 0 -2.715096 7.262427 9.017291 37 1 0 -1.179701 6.586961 10.490857 38 1 0 0.397449 5.479968 12.012702 39 1 0 3.150561 4.908547 8.751943 40 1 0 1.553067 6.010458 7.220102 41 1 0 1.996151 8.568485 2.387283 42 1 0 0.533568 10.950597 -0.868305 43 1 0 -1.405623 11.680479 0.570738 44 1 0 -0.909613 10.855328 5.177142 45 1 0 0.183261 9.948507 6.235616 46 1 0 -0.412621 6.443314 3.702535 47 1 0 -2.183882 6.499848 3.644637 48 1 0 -1.230623 7.386446 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815538 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666379 4.235255 4.794097 0.000000 5 N 5.391361 3.498388 5.533226 3.009071 0.000000 6 N 6.202789 4.768913 5.629410 3.100477 1.358807 7 N 7.519699 4.617854 5.536181 4.787001 2.198833 8 N 2.566754 5.244440 7.459633 2.825757 4.557572 9 N 9.350839 12.652567 13.334232 9.093837 10.524624 10 C 7.376275 5.235584 5.597360 4.206180 2.082784 11 C 6.327623 3.401556 5.469714 4.119116 1.349246 12 C 3.972450 2.950613 5.860721 2.424649 1.446074 13 C 4.000680 2.869078 4.884403 1.410413 2.498073 14 C 2.847934 3.042829 5.860043 2.443377 3.833905 15 C 3.767956 3.930898 5.578225 2.919806 5.039314 16 C 1.742348 4.197271 7.167934 2.969643 4.318147 17 C 1.712320 6.232483 9.540814 5.020702 5.971510 18 C 2.547344 6.287458 8.829341 4.133203 5.499619 19 C 8.184517 11.527954 12.415800 8.054179 9.507608 20 C 3.979975 7.575140 9.565448 4.821160 6.289246 21 C 4.688269 8.676336 10.944442 6.175468 7.350292 22 C 6.063283 9.903552 11.766159 7.061595 8.292740 23 C 6.765808 10.172443 11.360300 6.845327 8.323759 24 C 6.302722 9.256759 10.039134 5.653987 7.404864 25 C 4.991036 7.933281 9.072596 4.508542 6.337414 26 C 5.214656 2.374453 3.628419 2.353868 2.867126 27 C 6.393068 3.625923 2.350944 2.644572 3.600324 28 C 7.550785 4.079922 1.348103 4.030078 4.540106 29 C 7.775776 3.621877 2.354912 4.943634 4.898437 30 C 6.844846 2.350077 3.612330 4.793937 4.380825 31 C 5.527009 1.360522 4.067947 3.680286 3.370758 32 H 8.294589 6.285072 5.964893 4.880448 3.124412 33 H 6.250682 2.769379 5.725981 4.666319 2.133955 34 H 4.165522 4.771112 5.738126 0.974269 3.438068 35 H 2.830379 2.320707 6.167152 3.359607 4.029043 36 H 2.443911 7.119834 10.617065 6.082140 6.871629 37 H 4.402370 8.692991 11.469471 6.695594 7.612410 38 H 6.755116 10.770181 12.824909 8.097164 9.170434 39 H 7.132956 9.697369 9.884960 5.816868 7.708581 40 H 4.943097 7.308543 8.042415 3.609895 5.765283 41 H 6.556841 4.514993 2.590546 2.250217 3.848023 42 H 8.806702 4.510223 2.597531 5.987398 5.856030 43 H 7.272407 2.562735 4.511869 5.762570 5.055964 44 H 3.719683 2.354844 6.374023 3.362200 2.057067 45 H 3.611625 3.923941 6.697459 2.600532 2.065955 46 H 4.260598 4.763986 5.509525 2.582267 5.225420 47 H 3.560729 4.512296 6.533370 3.917404 5.946630 48 H 4.658810 3.647504 4.815333 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866070 6.726690 0.000000 9 N 9.892143 12.128790 7.632263 0.000000 10 C 1.326771 1.359301 6.173310 10.967678 0.000000 11 C 2.214789 1.323288 5.804153 11.829627 2.083874 12 C 2.449415 3.602114 3.330339 10.001209 3.475953 13 C 3.203023 4.410137 2.984046 10.039975 4.215031 14 C 4.648232 5.826391 2.474175 10.050814 5.714617 15 C 5.693452 6.874758 3.148314 10.340965 6.713423 16 C 4.975651 6.488958 1.307299 8.894013 6.197611 17 C 6.471226 8.142326 2.311242 7.761456 7.739028 18 C 5.757195 7.666070 1.378989 6.862262 7.073792 19 C 8.954167 11.198390 6.480441 1.169301 10.083106 20 C 6.252317 8.352129 2.458021 5.398700 7.561375 21 C 7.303229 9.368900 3.740277 4.834670 8.578292 22 C 8.055950 10.203528 4.881411 3.514238 9.288470 23 C 7.896220 10.132920 5.088922 2.592984 9.093648 24 C 6.934468 9.201384 4.239309 3.514770 8.139946 25 C 6.051375 8.272667 2.855866 4.836300 7.326878 26 C 3.629129 4.128011 4.443360 11.399965 4.237966 27 C 3.940162 4.397929 5.220551 11.628252 4.353274 28 C 4.903504 4.788100 6.568935 12.959461 4.995233 29 C 5.533422 4.949995 7.231949 14.017214 5.501455 30 C 5.311429 4.698671 6.697930 13.837744 5.402193 31 C 4.416639 4.278977 5.365577 12.592384 4.795296 32 H 2.100548 2.149055 6.898320 10.995555 1.081499 33 H 3.241508 2.154194 6.142947 12.581504 3.146108 34 H 3.464469 5.386476 1.996144 8.220321 4.704304 35 H 5.078965 5.891245 3.324518 10.951200 6.020041 36 H 7.360305 9.005281 3.354861 7.717348 8.609486 37 H 7.719371 9.653940 4.089531 5.638147 8.979649 38 H 8.948744 11.053122 5.843913 3.495602 10.155074 39 H 7.093225 9.367323 4.875040 3.496971 8.227180 40 H 5.462973 7.667050 2.496226 5.650746 6.726191 41 H 3.852902 4.740711 4.980474 10.856373 4.379798 42 H 6.441974 5.622251 8.306459 15.031959 6.259003 43 H 6.091685 5.213269 7.450951 14.727377 6.097507 44 H 3.298612 3.921289 3.823443 10.734043 4.121203 45 H 2.632518 4.225006 2.736142 9.026221 3.836201 46 H 5.626652 7.055375 2.955863 9.605121 6.694588 47 H 6.660387 7.841777 3.453150 10.520260 7.714925 48 H 5.889601 6.772060 4.155995 11.298822 6.748025 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431186 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394838 2.910394 2.514707 1.500332 2.483947 17 C 7.097184 4.665204 4.789484 3.907881 4.700504 18 C 6.752717 4.300404 4.265614 3.664160 4.343743 19 C 10.826469 8.915058 8.948508 8.913051 9.234821 20 C 7.606430 5.292345 5.288230 4.924284 5.460379 21 C 8.636944 6.387198 6.563511 6.147280 6.741497 22 C 9.598542 7.465314 7.630937 7.343945 7.854141 23 C 9.655914 7.626077 7.650915 7.540935 7.912729 24 C 8.748217 6.738512 6.592396 6.587093 6.858816 25 C 7.686247 5.524754 5.327071 5.223710 5.555464 26 C 3.252574 2.522731 1.519439 2.531580 3.013198 27 C 3.901858 3.609174 2.533759 3.604254 3.642647 28 C 4.464433 4.744933 3.805773 4.752957 4.655994 29 C 4.516109 5.091702 4.348000 5.118653 5.136578 30 C 3.955616 4.385736 3.843151 4.429802 4.712375 31 C 3.280472 3.093661 2.554041 3.137764 3.689550 32 H 3.127972 4.465151 5.112063 6.634437 7.549206 33 H 1.081818 2.835320 3.696118 4.727704 5.892803 34 H 4.684861 2.641757 1.925450 2.490656 3.034815 35 H 4.659269 2.757718 2.164063 1.094464 2.151424 36 H 7.965598 5.605499 5.841494 4.944115 5.710945 37 H 8.836348 6.577470 6.872982 6.320292 7.014783 38 H 10.449372 8.351785 8.606134 8.278895 8.827537 39 H 9.031825 7.174488 6.919854 7.059921 7.207085 40 H 7.100975 4.990141 4.576319 4.590880 4.797938 41 H 4.392394 3.862853 2.732500 3.840445 3.757395 42 H 5.333020 6.139606 5.431475 6.168911 6.103257 43 H 4.450205 5.054825 4.690714 5.112630 5.449399 44 H 2.654832 1.091861 2.191284 2.684097 4.146065 45 H 3.293334 1.092533 2.170737 2.847180 4.224128 46 H 6.175627 4.193676 2.780531 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238801 2.808478 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722913 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269282 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211819 5.753251 10.334797 6.777228 27 C 4.871326 7.233312 6.581509 10.626099 7.424088 28 C 6.121984 8.517955 7.931629 11.975370 8.805235 29 C 6.565181 8.951711 8.557411 12.993810 9.577492 30 C 5.853059 8.155458 7.944944 12.765803 9.093027 31 C 4.509650 6.790827 6.584658 11.501692 7.752114 32 H 7.064424 8.521720 7.756482 10.193294 8.079533 33 H 5.514229 7.236786 7.077886 11.541428 8.081073 34 H 2.488368 4.249095 3.241472 7.155451 3.851218 35 H 2.115756 4.249736 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704987 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771261 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897612 6.990265 42 H 7.629182 10.017765 9.635475 14.022761 10.651788 43 H 6.494491 8.698519 8.632656 13.637800 9.852161 44 H 3.084748 4.701788 4.655401 9.624153 5.808399 45 H 2.638944 3.937069 3.487876 7.937746 4.365934 46 H 2.766976 4.825594 4.180554 8.536399 5.059803 47 H 2.708564 4.544179 4.408536 9.406412 5.572400 48 H 3.437493 5.731138 5.398193 10.209324 6.506417 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072824 7.945259 6.722277 27 C 8.779720 9.701893 9.458162 8.216739 7.113581 28 C 10.160797 11.087895 10.827324 9.568473 8.485934 29 C 10.891722 11.916410 11.784730 10.585186 9.424407 30 C 10.338805 11.457867 11.486554 10.383865 9.140116 31 C 8.975863 10.114288 10.197469 9.143246 7.870938 32 H 9.061013 9.637427 9.322240 8.368444 7.706155 33 H 9.089334 10.146008 10.312734 9.439439 8.297417 34 H 5.212454 6.096703 5.912685 4.755953 3.562437 35 H 6.809654 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176604 8.799596 7.502379 6.498116 42 H 11.971388 12.987703 12.831032 11.612761 10.471564 43 H 11.046832 12.216713 12.331115 11.278595 10.004511 44 H 6.798346 7.973097 8.295019 7.509536 6.250699 45 H 5.389908 6.443346 6.649803 5.852744 4.671710 46 H 6.402904 7.386544 7.277230 6.131815 4.910139 47 H 6.747116 7.899005 8.071531 7.124625 5.824910 48 H 7.806618 8.904872 8.910322 7.801070 6.525431 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379456 2.719876 2.393995 1.385128 32 H 5.123564 5.023116 5.582645 6.192694 6.266737 33 H 3.349694 4.190881 4.594478 4.329899 3.505489 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730114 3.991127 4.939833 5.003106 4.067246 36 H 7.256180 8.303951 9.581466 9.978694 9.132870 37 H 8.384243 9.227663 10.590392 11.205995 10.530957 38 H 10.109961 10.736320 12.122935 12.919471 12.413289 39 H 8.162554 8.251724 9.556351 10.668230 10.607058 40 H 5.880371 6.153293 7.509240 8.503337 8.314528 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886480 4.169330 5.142511 5.207097 4.245513 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366953 3.676535 4.786203 5.527837 5.329523 47 H 4.011891 4.693171 5.619036 5.980392 5.465026 48 H 2.673081 3.129211 3.896204 4.276422 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757234 0.000000 33 H 2.927151 4.162106 0.000000 34 H 4.428814 5.343004 5.237534 0.000000 35 H 2.810150 7.019529 4.429969 3.502280 0.000000 36 H 7.772065 9.374209 8.074706 5.289967 5.190198 37 H 9.150693 9.537913 9.184122 5.763886 6.831057 38 H 11.055701 10.491215 10.973457 7.134441 8.951999 39 H 9.438474 8.343311 9.794097 5.010617 8.070083 40 H 7.100615 7.114113 7.731238 2.713406 5.607697 41 H 3.368977 4.895049 4.883786 3.168807 4.475503 42 H 3.388161 6.865707 5.095621 6.928738 6.007459 43 H 2.136758 6.983747 3.771917 6.552545 4.550464 44 H 2.965229 5.171315 2.556057 3.554725 2.462536 45 H 4.145811 4.707148 3.725303 2.417712 3.245379 46 H 4.338606 7.418163 6.386856 2.590284 3.061165 47 H 4.487548 8.573832 6.703906 3.866606 2.511860 48 H 3.169497 7.583626 5.752458 3.683030 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926387 10.234426 7.432139 5.485978 42 H 11.039992 12.288497 13.995236 11.657795 9.532401 43 H 9.621755 11.153642 13.138339 11.556383 9.225889 44 H 5.560167 6.821105 8.793622 8.039180 5.806138 45 H 4.832516 5.591487 7.306739 6.366943 4.284134 46 H 5.849699 6.833035 8.404946 6.367754 4.052723 47 H 5.452443 6.920022 8.816345 7.554674 5.195021 48 H 6.739085 8.085733 9.890802 8.069290 5.696029 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632108 6.216050 4.705939 0.000000 45 H 4.472213 7.182798 6.133117 1.771176 0.000000 46 H 3.471084 6.488717 6.182403 4.678390 4.365541 47 H 4.830411 6.896400 6.074000 4.789837 4.920344 48 H 3.436947 5.176187 4.688481 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417646 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8169802255 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000007 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 2549 2510. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 2 cycles NFock= 2 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 0.000000674 0.000000551 0.000001820 2 9 -0.000000971 0.000000619 0.000001441 3 9 -0.000003086 0.000000055 -0.000001185 4 8 -0.000000669 -0.000000104 -0.000000465 5 7 0.000000524 0.000000010 -0.000000271 6 7 0.000000119 -0.000000334 -0.000001056 7 7 0.000000019 -0.000000034 -0.000000851 8 7 0.000000270 0.000000095 0.000000420 9 7 0.000003030 -0.000001159 -0.000002308 10 6 0.000000421 -0.000000657 -0.000001146 11 6 -0.000000232 -0.000000317 0.000000026 12 6 0.000000251 0.000000173 0.000000320 13 6 -0.000000603 0.000000188 0.000000179 14 6 -0.000000707 0.000000387 0.000000957 15 6 -0.000001448 0.000000499 0.000000827 16 6 0.000000178 0.000000283 0.000000940 17 6 0.000001362 0.000000216 0.000001459 18 6 0.000001271 -0.000000014 0.000000609 19 6 0.000002992 -0.000001142 -0.000001537 20 6 0.000001530 -0.000000240 -0.000000010 21 6 0.000002302 -0.000000233 -0.000000022 22 6 0.000002434 -0.000000412 -0.000000341 23 6 0.000002259 -0.000000668 -0.000001301 24 6 0.000001587 -0.000000621 -0.000001659 25 6 0.000000992 -0.000000351 -0.000000746 26 6 -0.000001325 0.000000245 0.000000121 27 6 -0.000001997 0.000000144 -0.000000425 28 6 -0.000002582 0.000000167 -0.000000422 29 6 -0.000002722 0.000000440 0.000000054 30 6 -0.000002275 0.000000590 0.000000854 31 6 -0.000001484 0.000000419 0.000000869 32 1 0.000000394 -0.000000640 -0.000001909 33 1 -0.000000054 0.000000216 0.000000526 34 1 -0.000000220 -0.000000080 -0.000000511 35 1 -0.000000668 0.000000556 0.000001480 36 1 0.000001850 0.000000294 0.000001695 37 1 0.000002649 -0.000000154 0.000000759 38 1 0.000003319 -0.000000584 -0.000000236 39 1 0.000001304 -0.000000845 -0.000001945 40 1 0.000000584 -0.000000394 -0.000000908 41 1 -0.000001821 -0.000000053 -0.000001013 42 1 -0.000003286 0.000000492 0.000000067 43 1 -0.000002293 0.000000747 0.000001282 44 1 0.000000312 0.000000234 0.000000938 45 1 0.000000719 -0.000000041 0.000000198 46 1 -0.000001439 0.000000287 0.000000269 47 1 -0.000001458 0.000000634 0.000001318 48 1 -0.000002009 0.000000535 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003319 RMS 0.000001177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000374 RMS 0.000000047 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 121 DE= 4.82D-11 DEPred=-1.18D-12 R=-4.08D+01 Trust test=-4.08D+01 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 1 Eigenvalues --- 0.00180 0.00286 0.00304 0.00353 0.00586 Eigenvalues --- 0.00751 0.00848 0.00984 0.01271 0.01612 Eigenvalues --- 0.01713 0.01826 0.01933 0.02012 0.02044 Eigenvalues --- 0.02081 0.02109 0.02122 0.02128 0.02153 Eigenvalues --- 0.02175 0.02187 0.02208 0.02218 0.02228 Eigenvalues --- 0.02237 0.02244 0.02260 0.02285 0.02419 Eigenvalues --- 0.02440 0.02533 0.03664 0.04574 0.04673 Eigenvalues --- 0.04923 0.05151 0.05390 0.05511 0.05595 Eigenvalues --- 0.05631 0.05972 0.06558 0.06995 0.07383 Eigenvalues --- 0.08342 0.08606 0.08791 0.09481 0.12453 Eigenvalues --- 0.14567 0.15223 0.15649 0.15786 0.15922 Eigenvalues --- 0.15993 0.15996 0.16003 0.16013 0.16038 Eigenvalues --- 0.16068 0.16078 0.16137 0.16531 0.18266 Eigenvalues --- 0.18893 0.19575 0.20243 0.22041 0.22273 Eigenvalues --- 0.22815 0.22905 0.23489 0.23801 0.23874 Eigenvalues --- 0.24309 0.24573 0.24958 0.24983 0.25227 Eigenvalues --- 0.25429 0.25639 0.25876 0.26254 0.27454 Eigenvalues --- 0.29456 0.29723 0.30609 0.31063 0.32762 Eigenvalues --- 0.33541 0.33636 0.34464 0.34518 0.34543 Eigenvalues --- 0.34668 0.34908 0.35165 0.35276 0.35394 Eigenvalues --- 0.35437 0.35474 0.35497 0.35520 0.35697 Eigenvalues --- 0.35821 0.35960 0.36445 0.36957 0.38268 Eigenvalues --- 0.39076 0.41155 0.41506 0.41993 0.42329 Eigenvalues --- 0.43274 0.45166 0.45303 0.46014 0.46207 Eigenvalues --- 0.46371 0.46703 0.46922 0.47122 0.47684 Eigenvalues --- 0.48000 0.48736 0.49530 0.50691 0.52056 Eigenvalues --- 0.52769 0.53502 0.54446 0.55558 0.58397 Eigenvalues --- 0.62765 0.66498 1.23607 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-1.36265700D-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= 1.79814302D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 -0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.644803D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890926 8.120045 6.735564 2 9 0 -1.792284 10.948073 2.995957 3 9 0 2.395534 9.331941 -0.055781 4 8 0 1.184361 8.321255 4.471354 5 7 0 1.088258 11.290217 4.951494 6 7 0 2.380363 11.058410 5.302332 7 7 0 2.202667 12.983972 4.100520 8 7 0 -0.465262 7.306578 6.529041 9 7 0 3.545365 3.962392 12.095254 10 6 0 2.996084 12.105583 4.768819 11 6 0 1.008414 12.429729 4.233440 12 6 0 0.044446 10.326071 5.219838 13 6 0 0.057024 9.133085 4.227819 14 6 0 -1.258194 8.307036 4.409634 15 6 0 -1.273053 7.083617 3.494301 16 6 0 -1.414259 7.885437 5.841031 17 6 0 -2.157945 7.390890 8.100523 18 6 0 -0.863407 7.021896 7.818245 19 6 0 2.793421 4.484329 11.367638 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238779 6.213863 10.098964 22 6 0 0.646696 5.595315 10.963373 23 6 0 1.877530 5.119694 10.482014 24 6 0 2.200563 5.275789 9.125387 25 6 0 1.305188 5.895241 8.269616 26 6 0 0.174641 9.632801 2.797733 27 6 0 1.247082 9.243676 1.993660 28 6 0 1.349122 9.725637 0.697483 29 6 0 0.418742 10.595249 0.149051 30 6 0 -0.651657 10.995789 0.941801 31 6 0 -0.751198 10.512507 2.236061 32 1 0 4.063579 12.240963 4.877297 33 1 0 0.069792 12.810145 3.853173 34 1 0 1.018970 7.872686 5.320254 35 1 0 -2.098630 8.958667 4.150989 36 1 0 -2.715098 7.262424 9.017290 37 1 0 -1.179706 6.586951 10.490855 38 1 0 0.397444 5.479959 12.012700 39 1 0 3.150566 4.908558 8.751945 40 1 0 1.553072 6.010468 7.220104 41 1 0 1.996148 8.568482 2.387281 42 1 0 0.533565 10.950595 -0.868307 43 1 0 -1.405623 11.680480 0.570738 44 1 0 -0.909611 10.855329 5.177142 45 1 0 0.183263 9.948507 6.235616 46 1 0 -0.412622 6.443315 3.702535 47 1 0 -2.183883 6.499849 3.644638 48 1 0 -1.230624 7.386447 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815540 0.000000 3 F 8.691243 5.427965 0.000000 4 O 4.666380 4.235255 4.794097 0.000000 5 N 5.391364 3.498387 5.533228 3.009071 0.000000 6 N 6.202791 4.768912 5.629414 3.100477 1.358807 7 N 7.519702 4.617854 5.536186 4.787002 2.198833 8 N 2.566753 5.244441 7.459633 2.825757 4.557572 9 N 9.350839 12.652567 13.334234 9.093838 10.524624 10 C 7.376278 5.235583 5.597366 4.206181 2.082784 11 C 6.327626 3.401555 5.469717 4.119116 1.349246 12 C 3.972453 2.950612 5.860722 2.424649 1.446074 13 C 4.000681 2.869078 4.884403 1.410413 2.498073 14 C 2.847934 3.042830 5.860042 2.443377 3.833905 15 C 3.767954 3.930899 5.578223 2.919806 5.039314 16 C 1.742348 4.197271 7.167934 2.969643 4.318147 17 C 1.712320 6.232484 9.540814 5.020703 5.971513 18 C 2.547344 6.287459 8.829342 4.133203 5.499621 19 C 8.184518 11.527954 12.415802 8.054180 9.507607 20 C 3.979975 7.575140 9.565449 4.821161 6.289246 21 C 4.688269 8.676338 10.944444 6.175470 7.350296 22 C 6.063283 9.903554 11.766162 7.061597 8.292743 23 C 6.765808 10.172443 11.360302 6.845328 8.323759 24 C 6.302722 9.256757 10.039134 5.653986 7.404860 25 C 4.991036 7.933280 9.072596 4.508541 6.337410 26 C 5.214657 2.374453 3.628419 2.353868 2.867127 27 C 6.393068 3.625923 2.350944 2.644572 3.600325 28 C 7.550785 4.079922 1.348103 4.030079 4.540107 29 C 7.775776 3.621877 2.354912 4.943634 4.898438 30 C 6.844846 2.350077 3.612331 4.793937 4.380825 31 C 5.527010 1.360522 4.067947 3.680286 3.370758 32 H 8.294592 6.285072 5.964900 4.880450 3.124412 33 H 6.250685 2.769379 5.725984 4.666320 2.133955 34 H 4.165522 4.771112 5.738127 0.974269 3.438067 35 H 2.830379 2.320708 6.167151 3.359607 4.029044 36 H 2.443911 7.119835 10.617065 6.082142 6.871633 37 H 4.402370 8.692994 11.469474 6.695597 7.612418 38 H 6.755116 10.770183 12.824912 8.097167 9.170439 39 H 7.132956 9.697366 9.884960 5.816866 7.708574 40 H 4.943097 7.308541 8.042414 3.609891 5.765275 41 H 6.556841 4.514993 2.590546 2.250218 3.848025 42 H 8.806702 4.510223 2.597531 5.987398 5.856032 43 H 7.272407 2.562735 4.511869 5.762570 5.055964 44 H 3.719687 2.354843 6.374023 3.362200 2.057067 45 H 3.611628 3.923940 6.697460 2.600532 2.065955 46 H 4.260596 4.763987 5.509522 2.582266 5.225419 47 H 3.560726 4.512298 6.533368 3.917403 5.946630 48 H 4.658809 3.647506 4.815331 3.288237 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866070 6.726690 0.000000 9 N 9.892142 12.128789 7.632263 0.000000 10 C 1.326771 1.359301 6.173309 10.967677 0.000000 11 C 2.214789 1.323288 5.804152 11.829626 2.083874 12 C 2.449414 3.602114 3.330338 10.001209 3.475952 13 C 3.203023 4.410138 2.984047 10.039976 4.215032 14 C 4.648233 5.826392 2.474175 10.050814 5.714618 15 C 5.693452 6.874759 3.148314 10.340967 6.713424 16 C 4.975651 6.488958 1.307299 8.894013 6.197612 17 C 6.471229 8.142329 2.311242 7.761457 7.739031 18 C 5.757196 7.666070 1.378989 6.862262 7.073793 19 C 8.954166 11.198389 6.480442 1.169301 10.083105 20 C 6.252318 8.352130 2.458021 5.398701 7.561375 21 C 7.303233 9.368904 3.740277 4.834671 8.578296 22 C 8.055954 10.203531 4.881411 3.514239 9.288473 23 C 7.896220 10.132919 5.088922 2.592984 9.093647 24 C 6.934463 9.201379 4.239309 3.514771 8.139940 25 C 6.051370 8.272662 2.855866 4.836301 7.326872 26 C 3.629131 4.128013 4.443360 11.399966 4.237968 27 C 3.940165 4.397933 5.220551 11.628253 4.353278 28 C 4.903507 4.788104 6.568935 12.959462 4.995238 29 C 5.533424 4.949999 7.231949 14.017216 5.501459 30 C 5.311431 4.698674 6.697930 13.837745 5.402195 31 C 4.416639 4.278979 5.365577 12.592384 4.795297 32 H 2.100548 2.149055 6.898319 10.995553 1.081499 33 H 3.241508 2.154193 6.142947 12.581504 3.146108 34 H 3.464469 5.386476 1.996144 8.220323 4.704304 35 H 5.078965 5.891246 3.324518 10.951200 6.020042 36 H 7.360309 9.005285 3.354861 7.717349 8.609489 37 H 7.719378 9.653948 4.089531 5.638147 8.979656 38 H 8.948749 11.053128 5.843913 3.495602 10.155080 39 H 7.093217 9.367315 4.875040 3.496971 8.227171 40 H 5.462964 7.667042 2.496225 5.650746 6.726181 41 H 3.852906 4.740715 4.980474 10.856375 4.379803 42 H 6.441977 5.622255 8.306459 15.031960 6.259008 43 H 6.091686 5.213271 7.450951 14.727377 6.097509 44 H 3.298612 3.921288 3.823442 10.734042 4.121203 45 H 2.632518 4.225005 2.736141 9.026221 3.836200 46 H 5.626652 7.055375 2.955864 9.605122 6.694589 47 H 6.660387 7.841778 3.453151 10.520261 7.714926 48 H 5.889602 6.772061 4.155996 11.298823 6.748027 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431186 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394838 2.910394 2.514707 1.500332 2.483947 17 C 7.097187 4.665207 4.789485 3.907881 4.700503 18 C 6.752718 4.300406 4.265615 3.664160 4.343743 19 C 10.826468 8.915058 8.948509 8.913052 9.234822 20 C 7.606430 5.292346 5.288230 4.924285 5.460379 21 C 8.636947 6.387201 6.563513 6.147280 6.741496 22 C 9.598545 7.465317 7.630939 7.343946 7.854140 23 C 9.655913 7.626077 7.650915 7.540936 7.912730 24 C 8.748213 6.738509 6.592394 6.587092 6.858818 25 C 7.686243 5.524751 5.327070 5.223710 5.555466 26 C 3.252575 2.522731 1.519439 2.531580 3.013198 27 C 3.901860 3.609175 2.533759 3.604253 3.642645 28 C 4.464436 4.744934 3.805773 4.752956 4.655992 29 C 4.516112 5.091703 4.348001 5.118652 5.136577 30 C 3.955617 4.385736 3.843151 4.429802 4.712375 31 C 3.280472 3.093660 2.554041 3.137765 3.689551 32 H 3.127973 4.465151 5.112065 6.634437 7.549207 33 H 1.081818 2.835320 3.696118 4.727704 5.892804 34 H 4.684860 2.641757 1.925450 2.490655 3.034815 35 H 4.659270 2.757718 2.164063 1.094464 2.151424 36 H 7.965602 5.605503 5.841496 4.944115 5.710943 37 H 8.836355 6.577476 6.872985 6.320293 7.014781 38 H 10.449377 8.351789 8.606137 8.278896 8.827537 39 H 9.031817 7.174483 6.919852 7.059921 7.207087 40 H 7.100967 4.990135 4.576316 4.590880 4.797941 41 H 4.392397 3.862854 2.732500 3.840444 3.757392 42 H 5.333023 6.139607 5.431476 6.168911 6.103256 43 H 4.450206 5.054825 4.690714 5.112630 5.449399 44 H 2.654831 1.091861 2.191284 2.684098 4.146065 45 H 3.293334 1.092533 2.170737 2.847180 4.224128 46 H 6.175626 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463609 4.229400 0.000000 21 C 4.722914 3.010375 2.498951 3.714170 1.404320 22 C 5.977507 4.391584 3.769268 2.450744 2.425945 23 C 6.326447 5.207195 4.269282 1.423684 2.805717 24 C 5.537527 4.951827 3.761040 2.450628 2.426210 25 C 4.153830 3.776089 2.485134 3.715272 1.403666 26 C 3.852213 6.211820 5.753252 10.334798 6.777229 27 C 4.871326 7.233312 6.581509 10.626101 7.424088 28 C 6.121984 8.517955 7.931630 11.975371 8.805236 29 C 6.565181 8.951711 8.557411 12.993811 9.577492 30 C 5.853059 8.155458 7.944944 12.765804 9.093027 31 C 4.509651 6.790828 6.584659 11.501693 7.752114 32 H 7.064424 8.521722 7.756483 10.193292 8.079533 33 H 5.514230 7.236789 7.077887 11.541427 8.081073 34 H 2.488367 4.249095 3.241473 7.155452 3.851219 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601949 2.938323 37 H 4.833420 2.704987 2.726182 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673592 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590164 2.152315 41 H 4.901614 7.161309 6.329641 9.897614 6.990266 42 H 7.629182 10.017766 9.635475 14.022763 10.651789 43 H 6.494491 8.698519 8.632657 13.637801 9.852162 44 H 3.084749 4.701791 4.655402 9.624153 5.808400 45 H 2.638945 3.937072 3.487877 7.937746 4.365934 46 H 2.766976 4.825593 4.180554 8.536400 5.059803 47 H 2.708563 4.544177 4.408535 9.406413 5.572399 48 H 3.437493 5.731137 5.398193 10.209326 6.506417 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413027 1.404590 0.000000 24 C 2.788947 2.427919 1.403265 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072672 9.121503 9.072824 7.945258 6.722276 27 C 8.779722 9.701895 9.458163 8.216738 7.113580 28 C 10.160799 11.087897 10.827325 9.568473 8.485933 29 C 10.891724 11.916412 11.784731 10.585185 9.424407 30 C 10.338806 11.457869 11.486554 10.383864 9.140115 31 C 8.975865 10.114290 10.197469 9.143244 7.870937 32 H 9.061017 9.637430 9.322239 8.368438 7.706149 33 H 9.089338 10.146011 10.312734 9.439436 8.297413 34 H 5.212456 6.096705 5.912686 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159029 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084676 2.159502 3.410206 3.873905 39 H 3.873750 3.410485 2.158318 1.084815 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367150 9.176607 8.799597 7.502379 6.498116 42 H 11.971390 12.987705 12.831033 11.612761 10.471563 43 H 11.046833 12.216715 12.331115 11.278593 10.004510 44 H 6.798350 7.973100 8.295018 7.509533 6.250696 45 H 5.389912 6.443349 6.649803 5.852741 4.671706 46 H 6.402904 7.386544 7.277231 6.131817 4.910141 47 H 6.747114 7.899003 8.071531 7.124626 5.824912 48 H 7.806618 8.904871 8.910323 7.801072 6.525432 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379456 2.719876 2.393996 1.385128 32 H 5.123566 5.023121 5.582650 6.192699 6.266740 33 H 3.349696 4.190883 4.594480 4.329902 3.505490 34 H 3.189672 3.605257 4.991236 5.874858 5.631661 35 H 2.730113 3.991127 4.939832 5.003106 4.067245 36 H 7.256182 8.303952 9.581466 9.978694 9.132871 37 H 8.384247 9.227666 10.590395 11.205999 10.530960 38 H 10.109964 10.736323 12.122938 12.919474 12.413291 39 H 8.162552 8.251723 9.556350 10.668229 10.607056 40 H 5.880369 6.153291 7.509239 8.503335 8.314526 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886480 4.169330 5.142511 5.207097 4.245513 45 H 3.452359 4.429751 5.663904 6.125357 5.460619 46 H 3.366952 3.676533 4.786201 5.527836 5.329523 47 H 4.011891 4.693169 5.619035 5.980391 5.465027 48 H 2.673081 3.129210 3.896202 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757235 0.000000 33 H 2.927152 4.162106 0.000000 34 H 4.428813 5.343004 5.237534 0.000000 35 H 2.810150 7.019530 4.429970 3.502279 0.000000 36 H 7.772066 9.374212 8.074709 5.289968 5.190198 37 H 9.150696 9.537921 9.184128 5.763889 6.831058 38 H 11.055704 10.491220 10.973462 7.134443 8.951999 39 H 9.438472 8.343300 9.794091 5.010615 8.070083 40 H 7.100612 7.114103 7.731232 2.713402 5.607697 41 H 3.368977 4.895055 4.883788 3.168807 4.475502 42 H 3.388161 6.865712 5.095623 6.928739 6.007458 43 H 2.136758 6.983749 3.771918 6.552545 4.550464 44 H 2.965229 5.171315 2.556057 3.554724 2.462536 45 H 4.145811 4.707147 3.725303 2.417711 3.245379 46 H 4.338606 7.418164 6.386857 2.590284 3.061165 47 H 4.487549 8.573833 6.703907 3.866605 2.511860 48 H 3.169498 7.583628 5.752459 3.683030 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305660 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237637 8.926390 10.234429 7.432138 5.485976 42 H 11.039993 12.288501 13.995239 11.657794 9.532399 43 H 9.621756 11.153645 13.138341 11.556381 9.225886 44 H 5.560170 6.821111 8.793626 8.039175 5.806133 45 H 4.832520 5.591494 7.306744 6.366937 4.284127 46 H 5.849697 6.833033 8.404945 6.367757 4.052727 47 H 5.452440 6.920018 8.816342 7.554677 5.195025 48 H 6.739084 8.085731 9.890801 8.069292 5.696032 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632109 6.216050 4.705939 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471081 6.488716 6.182403 4.678390 4.365541 47 H 4.830409 6.896399 6.074001 4.789838 4.920344 48 H 3.436945 5.176186 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770341 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417645 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8168113339 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= -0.000004 -0.000001 0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2965 881. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2605 500. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000648 0.000000521 0.000001888 2 9 -0.000001000 0.000000609 0.000001463 3 9 -0.000003129 0.000000066 -0.000001138 4 8 -0.000000610 -0.000000078 -0.000000533 5 7 0.000000188 -0.000000152 -0.000000179 6 7 0.000000395 -0.000000359 -0.000001032 7 7 0.000000111 -0.000000236 -0.000000739 8 7 0.000000420 0.000000066 0.000000366 9 7 0.000003137 -0.000001224 -0.000002207 10 6 0.000000294 -0.000000430 -0.000001280 11 6 0.000000063 -0.000000027 -0.000000057 12 6 0.000000188 0.000000062 0.000000335 13 6 -0.000000597 0.000000157 0.000000223 14 6 -0.000000690 0.000000405 0.000000928 15 6 -0.000001430 0.000000458 0.000000831 16 6 0.000000118 0.000000296 0.000000985 17 6 0.000001312 0.000000274 0.000001396 18 6 0.000001084 0.000000054 0.000000505 19 6 0.000002300 -0.000000679 -0.000002198 20 6 0.000001543 -0.000000227 -0.000000006 21 6 0.000002340 -0.000000322 0.000000248 22 6 0.000002952 -0.000000626 -0.000000495 23 6 0.000002451 -0.000000799 -0.000001087 24 6 0.000001509 -0.000000710 -0.000001097 25 6 0.000001259 -0.000000473 -0.000000767 26 6 -0.000001352 0.000000243 0.000000211 27 6 -0.000001900 0.000000106 -0.000000500 28 6 -0.000002589 0.000000207 -0.000000530 29 6 -0.000002766 0.000000421 0.000000149 30 6 -0.000002185 0.000000559 0.000000763 31 6 -0.000001563 0.000000509 0.000000795 32 1 0.000000341 -0.000000666 -0.000001914 33 1 -0.000000145 0.000000187 0.000000500 34 1 -0.000000180 -0.000000142 -0.000000447 35 1 -0.000000709 0.000000583 0.000001477 36 1 0.000001867 0.000000294 0.000001702 37 1 0.000002587 -0.000000110 0.000000735 38 1 0.000003291 -0.000000536 -0.000000356 39 1 0.000001196 -0.000000790 -0.000001973 40 1 0.000000550 -0.000000374 -0.000000959 41 1 -0.000001797 -0.000000071 -0.000000971 42 1 -0.000003281 0.000000490 0.000000095 43 1 -0.000002284 0.000000742 0.000001298 44 1 0.000000258 0.000000279 0.000000937 45 1 0.000000731 -0.000000048 0.000000206 46 1 -0.000001446 0.000000289 0.000000267 47 1 -0.000001472 0.000000639 0.000001329 48 1 -0.000002007 0.000000564 0.000000833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003291 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000528 RMS 0.000000045 Search for a local minimum. Step number 122 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 122 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 1 Eigenvalues --- 0.00178 0.00288 0.00311 0.00352 0.00585 Eigenvalues --- 0.00749 0.00846 0.00983 0.01272 0.01612 Eigenvalues --- 0.01713 0.01826 0.01933 0.02009 0.02044 Eigenvalues --- 0.02076 0.02109 0.02122 0.02129 0.02152 Eigenvalues --- 0.02174 0.02187 0.02208 0.02218 0.02228 Eigenvalues --- 0.02236 0.02244 0.02260 0.02285 0.02416 Eigenvalues --- 0.02441 0.02533 0.03660 0.04572 0.04673 Eigenvalues --- 0.04924 0.05152 0.05389 0.05512 0.05595 Eigenvalues --- 0.05631 0.05974 0.06599 0.06996 0.07390 Eigenvalues --- 0.08336 0.08604 0.08777 0.09477 0.12459 Eigenvalues --- 0.14575 0.15214 0.15648 0.15786 0.15925 Eigenvalues --- 0.15993 0.15997 0.16002 0.16013 0.16036 Eigenvalues --- 0.16065 0.16077 0.16142 0.16533 0.18254 Eigenvalues --- 0.18940 0.19575 0.20233 0.22040 0.22264 Eigenvalues --- 0.22798 0.22903 0.23479 0.23801 0.23876 Eigenvalues --- 0.24317 0.24574 0.24959 0.24983 0.25223 Eigenvalues --- 0.25438 0.25633 0.25888 0.26256 0.27497 Eigenvalues --- 0.29446 0.29728 0.30609 0.31076 0.32744 Eigenvalues --- 0.33551 0.33622 0.34465 0.34518 0.34543 Eigenvalues --- 0.34668 0.34904 0.35162 0.35275 0.35394 Eigenvalues --- 0.35430 0.35473 0.35497 0.35520 0.35691 Eigenvalues --- 0.35822 0.35960 0.36450 0.36900 0.38288 Eigenvalues --- 0.39061 0.41187 0.41508 0.42054 0.42331 Eigenvalues --- 0.43295 0.45176 0.45293 0.46015 0.46135 Eigenvalues --- 0.46353 0.46701 0.46924 0.47124 0.47683 Eigenvalues --- 0.48000 0.48735 0.49536 0.50720 0.52063 Eigenvalues --- 0.52784 0.53493 0.54446 0.55554 0.58384 Eigenvalues --- 0.62769 0.66426 1.23641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-1.18804117D-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= 1.77589809D-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 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 -0.00000 0.00000 -0.00000 -0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65179 R40 2.61695 -0.00000 0.00000 -0.00000 -0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 0.00000 0.00000 0.00000 0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88871 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13519 0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 0.00000 0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 -0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 -0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13705 0.00000 0.00000 0.00000 0.00000 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95885 D8 0.01022 0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 -0.00000 -0.00000 -0.01255 D11 -3.13623 -0.00000 0.00000 -0.00000 -0.00000 -3.13623 D12 -3.03452 0.00000 0.00000 0.00000 0.00000 -3.03452 D13 0.12497 -0.00000 0.00000 0.00000 0.00000 0.12498 D14 -1.34261 0.00000 0.00000 0.00000 0.00000 -1.34261 D15 2.80389 0.00000 0.00000 0.00000 0.00000 2.80389 D16 0.76579 0.00000 0.00000 0.00000 0.00000 0.76579 D17 1.66666 0.00000 0.00000 -0.00000 -0.00000 1.66665 D18 -0.47003 -0.00000 0.00000 -0.00000 -0.00000 -0.47003 D19 -2.50813 -0.00000 0.00000 -0.00000 -0.00000 -2.50813 D20 -0.00509 -0.00000 0.00000 -0.00000 -0.00000 -0.00509 D21 3.12651 0.00000 0.00000 0.00000 0.00000 3.12651 D22 -0.00202 0.00000 0.00000 0.00000 0.00000 -0.00202 D23 -3.13341 -0.00000 0.00000 -0.00000 -0.00000 -3.13341 D24 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D25 3.13129 0.00000 0.00000 0.00000 0.00000 3.13129 D26 -0.00512 -0.00000 0.00000 -0.00000 -0.00000 -0.00512 D27 3.14131 -0.00000 0.00000 -0.00000 -0.00000 3.14131 D28 0.00890 -0.00000 0.00000 -0.00000 -0.00000 0.00890 D29 -3.13980 0.00000 0.00000 0.00000 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0.00000 0.00000 3.13824 D85 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D88 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D89 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D90 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D93 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00140 0.00000 0.00000 -0.00000 -0.00000 -0.00140 D96 -3.14106 0.00000 0.00000 -0.00000 -0.00000 -3.14106 D97 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D99 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D100 0.00416 0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12453 -0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D103 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 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 0.000003 0.000004 YES Predicted change in Energy=-8.175278D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890925 8.120048 6.735565 2 9 0 -1.792285 10.948071 2.995956 3 9 0 2.395537 9.331944 -0.055778 4 8 0 1.184362 8.321256 4.471355 5 7 0 1.088256 11.290218 4.951495 6 7 0 2.380361 11.058411 5.302332 7 7 0 2.202664 12.983972 4.100519 8 7 0 -0.465262 7.306577 6.529040 9 7 0 3.545364 3.962390 12.095252 10 6 0 2.996081 12.105585 4.768818 11 6 0 1.008411 12.429730 4.233440 12 6 0 0.044445 10.326071 5.219839 13 6 0 0.057024 9.133085 4.227819 14 6 0 -1.258194 8.307035 4.409634 15 6 0 -1.273052 7.083616 3.494301 16 6 0 -1.414259 7.885437 5.841030 17 6 0 -2.157944 7.390893 8.100524 18 6 0 -0.863407 7.021896 7.818245 19 6 0 2.793420 4.484327 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238776 6.213868 10.098965 22 6 0 0.646699 5.595319 10.963374 23 6 0 1.877530 5.119693 10.482013 24 6 0 2.200560 5.275783 9.125385 25 6 0 1.305186 5.895235 8.269615 26 6 0 0.174641 9.632801 2.797733 27 6 0 1.247084 9.243677 1.993661 28 6 0 1.349124 9.725639 0.697484 29 6 0 0.418743 10.595249 0.149052 30 6 0 -0.651656 10.995788 0.941801 31 6 0 -0.751198 10.512506 2.236061 32 1 0 4.063576 12.240965 4.877295 33 1 0 0.069789 12.810144 3.853173 34 1 0 1.018970 7.872686 5.320254 35 1 0 -2.098630 8.958666 4.150989 36 1 0 -2.715096 7.262428 9.017291 37 1 0 -1.179701 6.586961 10.490857 38 1 0 0.397448 5.479968 12.012702 39 1 0 3.150561 4.908547 8.751943 40 1 0 1.553067 6.010459 7.220102 41 1 0 1.996151 8.568485 2.387283 42 1 0 0.533567 10.950596 -0.868305 43 1 0 -1.405623 11.680479 0.570738 44 1 0 -0.909612 10.855328 5.177142 45 1 0 0.183262 9.948507 6.235616 46 1 0 -0.412621 6.443314 3.702535 47 1 0 -2.183882 6.499848 3.644637 48 1 0 -1.230622 7.386446 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815537 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666379 4.235255 4.794097 0.000000 5 N 5.391360 3.498388 5.533227 3.009071 0.000000 6 N 6.202789 4.768912 5.629411 3.100477 1.358807 7 N 7.519699 4.617853 5.536183 4.787002 2.198833 8 N 2.566754 5.244440 7.459633 2.825757 4.557573 9 N 9.350838 12.652566 13.334232 9.093836 10.524624 10 C 7.376275 5.235583 5.597362 4.206181 2.082784 11 C 6.327623 3.401556 5.469715 4.119116 1.349246 12 C 3.972450 2.950613 5.860722 2.424649 1.446074 13 C 4.000680 2.869078 4.884403 1.410413 2.498073 14 C 2.847934 3.042829 5.860042 2.443377 3.833905 15 C 3.767956 3.930898 5.578224 2.919806 5.039314 16 C 1.742348 4.197270 7.167934 2.969643 4.318147 17 C 1.712320 6.232483 9.540814 5.020702 5.971510 18 C 2.547344 6.287458 8.829342 4.133203 5.499620 19 C 8.184517 11.527953 12.415800 8.054178 9.507608 20 C 3.979976 7.575140 9.565448 4.821160 6.289246 21 C 4.688270 8.676336 10.944442 6.175468 7.350292 22 C 6.063283 9.903552 11.766160 7.061595 8.292740 23 C 6.765808 10.172442 11.360301 6.845327 8.323759 24 C 6.302722 9.256758 10.039135 5.653987 7.404864 25 C 4.991036 7.933281 9.072596 4.508542 6.337414 26 C 5.214656 2.374453 3.628419 2.353868 2.867126 27 C 6.393068 3.625923 2.350944 2.644572 3.600324 28 C 7.550785 4.079922 1.348103 4.030079 4.540106 29 C 7.775775 3.621877 2.354912 4.943634 4.898437 30 C 6.844845 2.350077 3.612331 4.793937 4.380825 31 C 5.527009 1.360522 4.067947 3.680286 3.370758 32 H 8.294589 6.285071 5.964895 4.880449 3.124412 33 H 6.250681 2.769379 5.725983 4.666320 2.133955 34 H 4.165522 4.771112 5.738126 0.974269 3.438068 35 H 2.830379 2.320707 6.167152 3.359607 4.029043 36 H 2.443911 7.119833 10.617065 6.082140 6.871629 37 H 4.402370 8.692991 11.469472 6.695595 7.612411 38 H 6.755116 10.770181 12.824909 8.097164 9.170435 39 H 7.132956 9.697368 9.884960 5.816868 7.708581 40 H 4.943097 7.308543 8.042416 3.609894 5.765283 41 H 6.556841 4.514993 2.590546 2.250217 3.848024 42 H 8.806702 4.510223 2.597531 5.987398 5.856031 43 H 7.272406 2.562735 4.511869 5.762570 5.055964 44 H 3.719683 2.354843 6.374023 3.362200 2.057067 45 H 3.611625 3.923941 6.697459 2.600532 2.065956 46 H 4.260598 4.763986 5.509524 2.582267 5.225420 47 H 3.560729 4.512296 6.533369 3.917404 5.946630 48 H 4.658810 3.647504 4.815332 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866071 6.726691 0.000000 9 N 9.892144 12.128790 7.632262 0.000000 10 C 1.326771 1.359301 6.173310 10.967678 0.000000 11 C 2.214789 1.323288 5.804153 11.829626 2.083874 12 C 2.449414 3.602114 3.330339 10.001209 3.475953 13 C 3.203022 4.410137 2.984047 10.039975 4.215032 14 C 4.648232 5.826391 2.474175 10.050813 5.714617 15 C 5.693452 6.874758 3.148314 10.340965 6.713424 16 C 4.975651 6.488958 1.307299 8.894012 6.197611 17 C 6.471227 8.142326 2.311242 7.761456 7.739028 18 C 5.757195 7.666070 1.378988 6.862262 7.073793 19 C 8.954167 11.198391 6.480441 1.169301 10.083106 20 C 6.252318 8.352130 2.458021 5.398700 7.561376 21 C 7.303230 9.368901 3.740277 4.834670 8.578292 22 C 8.055951 10.203529 4.881411 3.514238 9.288470 23 C 7.896221 10.132920 5.088922 2.592984 9.093648 24 C 6.934468 9.201384 4.239309 3.514770 8.139946 25 C 6.051376 8.272667 2.855866 4.836300 7.326878 26 C 3.629129 4.128011 4.443360 11.399965 4.237966 27 C 3.940162 4.397930 5.220551 11.628252 4.353275 28 C 4.903504 4.788101 6.568935 12.959461 4.995234 29 C 5.533422 4.949996 7.231949 14.017214 5.501456 30 C 5.311429 4.698672 6.697930 13.837743 5.402193 31 C 4.416638 4.278978 5.365577 12.592383 4.795295 32 H 2.100548 2.149055 6.898321 10.995556 1.081499 33 H 3.241508 2.154193 6.142947 12.581504 3.146108 34 H 3.464470 5.386477 1.996144 8.220321 4.704305 35 H 5.078965 5.891245 3.324518 10.951199 6.020041 36 H 7.360305 9.005281 3.354861 7.717348 8.609486 37 H 7.719372 9.653941 4.089531 5.638147 8.979650 38 H 8.948745 11.053123 5.843913 3.495601 10.155075 39 H 7.093225 9.367323 4.875040 3.496970 8.227180 40 H 5.462973 7.667051 2.496226 5.650746 6.726191 41 H 3.852903 4.740713 4.980474 10.856373 4.379800 42 H 6.441975 5.622252 8.306459 15.031958 6.259004 43 H 6.091685 5.213270 7.450951 14.727376 6.097507 44 H 3.298612 3.921289 3.823442 10.734042 4.121203 45 H 2.632518 4.225006 2.736142 9.026221 3.836201 46 H 5.626652 7.055375 2.955863 9.605120 6.694588 47 H 6.660387 7.841777 3.453150 10.520259 7.714926 48 H 5.889601 6.772060 4.155995 11.298821 6.748025 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431186 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394838 2.910394 2.514707 1.500332 2.483947 17 C 7.097184 4.665205 4.789484 3.907881 4.700504 18 C 6.752717 4.300405 4.265614 3.664160 4.343743 19 C 10.826469 8.915057 8.948508 8.913050 9.234820 20 C 7.606430 5.292345 5.288230 4.924285 5.460379 21 C 8.636944 6.387198 6.563511 6.147280 6.741497 22 C 9.598542 7.465314 7.630937 7.343945 7.854140 23 C 9.655914 7.626077 7.650914 7.540935 7.912729 24 C 8.748217 6.738512 6.592396 6.587092 6.858816 25 C 7.686247 5.524754 5.327071 5.223710 5.555464 26 C 3.252574 2.522731 1.519439 2.531580 3.013198 27 C 3.901859 3.609175 2.533759 3.604253 3.642646 28 C 4.464434 4.744934 3.805772 4.752957 4.655993 29 C 4.516110 5.091703 4.348000 5.118652 5.136578 30 C 3.955616 4.385736 3.843151 4.429802 4.712375 31 C 3.280472 3.093661 2.554041 3.137764 3.689550 32 H 3.127973 4.465151 5.112064 6.634437 7.549206 33 H 1.081818 2.835320 3.696118 4.727704 5.892803 34 H 4.684861 2.641757 1.925450 2.490656 3.034815 35 H 4.659269 2.757718 2.164063 1.094464 2.151424 36 H 7.965598 5.605500 5.841494 4.944115 5.710945 37 H 8.836349 6.577470 6.872982 6.320293 7.014783 38 H 10.449372 8.351785 8.606135 8.278895 8.827537 39 H 9.031824 7.174488 6.919854 7.059921 7.207085 40 H 7.100974 4.990141 4.576318 4.590880 4.797938 41 H 4.392395 3.862854 2.732500 3.840445 3.757394 42 H 5.333022 6.139607 5.431475 6.168911 6.103256 43 H 4.450205 5.054825 4.690714 5.112630 5.449399 44 H 2.654831 1.091861 2.191284 2.684097 4.146065 45 H 3.293334 1.092533 2.170737 2.847180 4.224128 46 H 6.175626 4.193676 2.780531 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605917 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229399 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404320 22 C 5.977507 4.391584 3.769268 2.450743 2.425944 23 C 6.326447 5.207195 4.269282 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485134 3.715271 1.403666 26 C 3.852213 6.211819 5.753251 10.334796 6.777228 27 C 4.871326 7.233312 6.581509 10.626099 7.424088 28 C 6.121984 8.517955 7.931629 11.975369 8.805235 29 C 6.565181 8.951711 8.557411 12.993810 9.577492 30 C 5.853059 8.155457 7.944944 12.765802 9.093027 31 C 4.509650 6.790827 6.584658 11.501692 7.752114 32 H 7.064424 8.521720 7.756483 10.193294 8.079533 33 H 5.514229 7.236786 7.077886 11.541427 8.081073 34 H 2.488368 4.249095 3.241472 7.155451 3.851219 35 H 2.115756 4.249736 4.327311 9.799584 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897612 6.990265 42 H 7.629182 10.017765 9.635475 14.022761 10.651788 43 H 6.494490 8.698518 8.632656 13.637800 9.852161 44 H 3.084748 4.701788 4.655401 9.624153 5.808399 45 H 2.638944 3.937069 3.487876 7.937746 4.365934 46 H 2.766976 4.825595 4.180554 8.536398 5.059803 47 H 2.708564 4.544179 4.408536 9.406411 5.572399 48 H 3.437493 5.731138 5.398193 10.209324 6.506417 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072670 9.121501 9.072823 7.945259 6.722277 27 C 8.779720 9.701893 9.458162 8.216739 7.113581 28 C 10.160797 11.087896 10.827324 9.568473 8.485934 29 C 10.891722 11.916410 11.784730 10.585186 9.424407 30 C 10.338805 11.457867 11.486554 10.383865 9.140116 31 C 8.975863 10.114288 10.197468 9.143245 7.870938 32 H 9.061014 9.637428 9.322241 8.368444 7.706155 33 H 9.089334 10.146008 10.312734 9.439439 8.297417 34 H 5.212455 6.096703 5.912685 4.755953 3.562437 35 H 6.809655 8.078213 8.404131 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396881 2.142219 1.084527 41 H 8.367148 9.176605 8.799596 7.502379 6.498117 42 H 11.971388 12.987703 12.831032 11.612761 10.471564 43 H 11.046832 12.216713 12.331114 11.278594 10.004511 44 H 6.798347 7.973097 8.295018 7.509536 6.250699 45 H 5.389908 6.443346 6.649803 5.852744 4.671710 46 H 6.402904 7.386544 7.277230 6.131814 4.910139 47 H 6.747116 7.899004 8.071530 7.124624 5.824909 48 H 7.806618 8.904872 8.910322 7.801070 6.525431 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395182 2.379456 2.719876 2.393995 1.385128 32 H 5.123564 5.023117 5.582646 6.192695 6.266737 33 H 3.349695 4.190882 4.594479 4.329901 3.505489 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730114 3.991127 4.939832 5.003106 4.067245 36 H 7.256181 8.303951 9.581466 9.978693 9.132870 37 H 8.384244 9.227664 10.590392 11.205996 10.530958 38 H 10.109961 10.736320 12.122935 12.919472 12.413289 39 H 8.162553 8.251724 9.556351 10.668230 10.607057 40 H 5.880371 6.153293 7.509240 8.503337 8.314528 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886480 4.169330 5.142511 5.207097 4.245513 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366952 3.676534 4.786202 5.527836 5.329523 47 H 4.011891 4.693170 5.619035 5.980391 5.465026 48 H 2.673081 3.129211 3.896203 4.276421 3.952452 31 32 33 34 35 31 C 0.000000 32 H 5.757233 0.000000 33 H 2.927151 4.162106 0.000000 34 H 4.428814 5.343005 5.237534 0.000000 35 H 2.810149 7.019529 4.429969 3.502280 0.000000 36 H 7.772065 9.374210 8.074705 5.289967 5.190198 37 H 9.150693 9.537914 9.184122 5.763886 6.831058 38 H 11.055702 10.491216 10.973457 7.134441 8.951999 39 H 9.438474 8.343311 9.794097 5.010617 8.070083 40 H 7.100614 7.114113 7.731238 2.713406 5.607697 41 H 3.368977 4.895050 4.883787 3.168807 4.475503 42 H 3.388161 6.865708 5.095622 6.928738 6.007459 43 H 2.136758 6.983747 3.771918 6.552545 4.550464 44 H 2.965229 5.171315 2.556057 3.554725 2.462536 45 H 4.145811 4.707148 3.725303 2.417712 3.245379 46 H 4.338606 7.418164 6.386857 2.590284 3.061165 47 H 4.487548 8.573832 6.703906 3.866605 2.511860 48 H 3.169497 7.583627 5.752458 3.683030 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926387 10.234426 7.432140 5.485978 42 H 11.039992 12.288498 13.995237 11.657795 9.532401 43 H 9.621755 11.153643 13.138339 11.556383 9.225889 44 H 5.560167 6.821105 8.793622 8.039180 5.806138 45 H 4.832517 5.591488 7.306739 6.366942 4.284134 46 H 5.849699 6.833035 8.404946 6.367754 4.052723 47 H 5.452443 6.920022 8.816345 7.554673 5.195020 48 H 6.739085 8.085733 9.890802 8.069290 5.696029 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632108 6.216050 4.705939 0.000000 45 H 4.472214 7.182799 6.133117 1.771176 0.000000 46 H 3.471083 6.488717 6.182403 4.678390 4.365541 47 H 4.830411 6.896400 6.074000 4.789837 4.920344 48 H 3.436946 5.176187 4.688481 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772075 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417646 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8169799257 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000003 0.000001 -0.000001 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1105 591. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1919. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1105 591. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000669 0.000000512 0.000001912 2 9 -0.000001024 0.000000634 0.000001482 3 9 -0.000003129 0.000000067 -0.000001143 4 8 -0.000000617 -0.000000085 -0.000000530 5 7 0.000000233 -0.000000145 -0.000000187 6 7 0.000000527 -0.000000402 -0.000000955 7 7 0.000000043 -0.000000357 -0.000000660 8 7 0.000000414 0.000000039 0.000000405 9 7 0.000002994 -0.000001133 -0.000002341 10 6 0.000000191 -0.000000402 -0.000001338 11 6 0.000000067 0.000000134 -0.000000191 12 6 0.000000170 0.000000025 0.000000301 13 6 -0.000000607 0.000000128 0.000000261 14 6 -0.000000645 0.000000375 0.000000898 15 6 -0.000001449 0.000000489 0.000000834 16 6 0.000000131 0.000000297 0.000001014 17 6 0.000001359 0.000000247 0.000001388 18 6 0.000001073 0.000000077 0.000000548 19 6 0.000002906 -0.000001085 -0.000001624 20 6 0.000001503 -0.000000209 -0.000000043 21 6 0.000002272 -0.000000259 0.000000175 22 6 0.000002660 -0.000000498 -0.000000425 23 6 0.000002273 -0.000000688 -0.000001226 24 6 0.000001557 -0.000000663 -0.000001423 25 6 0.000001168 -0.000000420 -0.000000844 26 6 -0.000001391 0.000000254 0.000000233 27 6 -0.000001845 0.000000092 -0.000000535 28 6 -0.000002617 0.000000238 -0.000000536 29 6 -0.000002743 0.000000414 0.000000149 30 6 -0.000002161 0.000000557 0.000000763 31 6 -0.000001552 0.000000522 0.000000747 32 1 0.000000350 -0.000000689 -0.000001889 33 1 -0.000000150 0.000000189 0.000000520 34 1 -0.000000248 -0.000000103 -0.000000456 35 1 -0.000000696 0.000000591 0.000001473 36 1 0.000001868 0.000000292 0.000001688 37 1 0.000002607 -0.000000132 0.000000732 38 1 0.000003289 -0.000000562 -0.000000275 39 1 0.000001275 -0.000000821 -0.000001983 40 1 0.000000560 -0.000000378 -0.000000934 41 1 -0.000001818 -0.000000070 -0.000000976 42 1 -0.000003290 0.000000481 0.000000098 43 1 -0.000002289 0.000000735 0.000001303 44 1 0.000000275 0.000000270 0.000000927 45 1 0.000000746 -0.000000035 0.000000238 46 1 -0.000001433 0.000000290 0.000000277 47 1 -0.000001467 0.000000636 0.000001325 48 1 -0.000002007 0.000000551 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003290 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000025 Search for a local minimum. Step number 123 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 24 25 26 27 28 29 30 31 32 33 34 35 36 123 Trust test= 0.00D+00 RLast= 9.42D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00288 0.00307 0.00352 0.00584 Eigenvalues --- 0.00753 0.00846 0.00983 0.01271 0.01612 Eigenvalues --- 0.01713 0.01826 0.01933 0.02012 0.02044 Eigenvalues --- 0.02079 0.02109 0.02122 0.02128 0.02153 Eigenvalues --- 0.02174 0.02187 0.02208 0.02218 0.02228 Eigenvalues --- 0.02237 0.02244 0.02260 0.02285 0.02419 Eigenvalues --- 0.02443 0.02533 0.03662 0.04574 0.04678 Eigenvalues --- 0.04923 0.05154 0.05390 0.05519 0.05596 Eigenvalues --- 0.05631 0.05974 0.06635 0.06996 0.07396 Eigenvalues --- 0.08346 0.08613 0.08810 0.09477 0.12456 Eigenvalues --- 0.14579 0.15238 0.15648 0.15786 0.15925 Eigenvalues --- 0.15994 0.15996 0.16003 0.16013 0.16036 Eigenvalues --- 0.16064 0.16077 0.16140 0.16531 0.18274 Eigenvalues --- 0.18931 0.19564 0.20239 0.22040 0.22262 Eigenvalues --- 0.22805 0.22901 0.23479 0.23801 0.23876 Eigenvalues --- 0.24312 0.24575 0.24959 0.24983 0.25222 Eigenvalues --- 0.25436 0.25631 0.25894 0.26273 0.27513 Eigenvalues --- 0.29445 0.29723 0.30605 0.31092 0.32742 Eigenvalues --- 0.33552 0.33614 0.34465 0.34518 0.34544 Eigenvalues --- 0.34664 0.34905 0.35156 0.35275 0.35394 Eigenvalues --- 0.35434 0.35473 0.35498 0.35520 0.35694 Eigenvalues --- 0.35819 0.35959 0.36445 0.36895 0.38297 Eigenvalues --- 0.39083 0.41131 0.41508 0.42019 0.42330 Eigenvalues --- 0.43313 0.45177 0.45332 0.46010 0.46175 Eigenvalues --- 0.46378 0.46704 0.46924 0.47125 0.47686 Eigenvalues --- 0.48000 0.48718 0.49541 0.50721 0.52069 Eigenvalues --- 0.52759 0.53487 0.54442 0.55547 0.58375 Eigenvalues --- 0.62771 0.66339 1.23646 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-3.81910837D-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= 1.76776085D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 -0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 0.00000 0.00000 0.00000 0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 -0.00000 0.00000 -0.00000 -0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 -0.00000 0.00000 -0.00000 -0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 0.00000 -0.00000 -0.00000 2.04838 A1 1.55993 -0.00000 0.00000 0.00000 0.00000 1.55993 A2 1.85436 -0.00000 0.00000 -0.00000 -0.00000 1.85436 A3 1.91533 -0.00000 0.00000 0.00000 0.00000 1.91533 A4 2.12320 0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 -0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 -0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 -0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 -0.00000 0.00000 -0.00000 -0.00000 1.93241 A13 2.13577 0.00000 0.00000 0.00000 0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 -0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 -0.00000 0.00000 -0.00000 -0.00000 1.88728 A18 1.93347 -0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90466 0.00000 0.00000 0.00000 0.00000 1.90466 A20 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 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 0.000002 0.000004 YES Predicted change in Energy=-2.709038D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890925 8.120047 6.735565 2 9 0 -1.792284 10.948072 2.995956 3 9 0 2.395536 9.331942 -0.055779 4 8 0 1.184361 8.321255 4.471354 5 7 0 1.088257 11.290218 4.951495 6 7 0 2.380362 11.058410 5.302333 7 7 0 2.202665 12.983972 4.100519 8 7 0 -0.465262 7.306578 6.529041 9 7 0 3.545365 3.962392 12.095253 10 6 0 2.996083 12.105584 4.768819 11 6 0 1.008413 12.429729 4.233440 12 6 0 0.044445 10.326071 5.219839 13 6 0 0.057024 9.133085 4.227819 14 6 0 -1.258194 8.307035 4.409634 15 6 0 -1.273053 7.083617 3.494301 16 6 0 -1.414259 7.885437 5.841030 17 6 0 -2.157944 7.390891 8.100524 18 6 0 -0.863407 7.021896 7.818245 19 6 0 2.793421 4.484328 11.367637 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238778 6.213865 10.098965 22 6 0 0.646698 5.595317 10.963374 23 6 0 1.877530 5.119693 10.482013 24 6 0 2.200562 5.275786 9.125386 25 6 0 1.305187 5.895239 8.269615 26 6 0 0.174641 9.632801 2.797733 27 6 0 1.247083 9.243677 1.993660 28 6 0 1.349123 9.725638 0.697484 29 6 0 0.418743 10.595249 0.149051 30 6 0 -0.651656 10.995789 0.941801 31 6 0 -0.751198 10.512506 2.236061 32 1 0 4.063577 12.240964 4.877297 33 1 0 0.069791 12.810144 3.853172 34 1 0 1.018969 7.872686 5.320254 35 1 0 -2.098630 8.958666 4.150989 36 1 0 -2.715097 7.262426 9.017291 37 1 0 -1.179704 6.586955 10.490856 38 1 0 0.397446 5.479963 12.012701 39 1 0 3.150564 4.908553 8.751944 40 1 0 1.553069 6.010464 7.220103 41 1 0 1.996149 8.568483 2.387282 42 1 0 0.533566 10.950595 -0.868306 43 1 0 -1.405622 11.680480 0.570738 44 1 0 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6.232484 9.540814 5.020703 5.971512 18 C 2.547344 6.287459 8.829342 4.133203 5.499620 19 C 8.184517 11.527954 12.415801 8.054179 9.507607 20 C 3.979975 7.575140 9.565448 4.821160 6.289246 21 C 4.688270 8.676338 10.944443 6.175469 7.350294 22 C 6.063283 9.903554 11.766160 7.061596 8.292741 23 C 6.765808 10.172443 11.360301 6.845327 8.323758 24 C 6.302722 9.256758 10.039134 5.653986 7.404862 25 C 4.991036 7.933281 9.072595 4.508541 6.337411 26 C 5.214656 2.374453 3.628419 2.353868 2.867126 27 C 6.393068 3.625923 2.350944 2.644572 3.600325 28 C 7.550785 4.079922 1.348103 4.030079 4.540107 29 C 7.775776 3.621877 2.354912 4.943634 4.898438 30 C 6.844846 2.350077 3.612330 4.793937 4.380825 31 C 5.527010 1.360522 4.067947 3.680286 3.370758 32 H 8.294590 6.285072 5.964898 4.880449 3.124412 33 H 6.250684 2.769379 5.725983 4.666320 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438067 35 H 2.830379 2.320708 6.167152 3.359607 4.029044 36 H 2.443911 7.119835 10.617065 6.082141 6.871631 37 H 4.402370 8.692993 11.469473 6.695596 7.612415 38 H 6.755116 10.770183 12.824910 8.097165 9.170437 39 H 7.132956 9.697368 9.884959 5.816866 7.708577 40 H 4.943097 7.308542 8.042414 3.609892 5.765278 41 H 6.556841 4.514993 2.590546 2.250218 3.848024 42 H 8.806702 4.510223 2.597531 5.987398 5.856031 43 H 7.272407 2.562735 4.511868 5.762570 5.055964 44 H 3.719685 2.354843 6.374023 3.362200 2.057067 45 H 3.611626 3.923941 6.697459 2.600532 2.065956 46 H 4.260597 4.763986 5.509523 2.582266 5.225419 47 H 3.560728 4.512297 6.533369 3.917403 5.946630 48 H 4.658810 3.647505 4.815332 3.288237 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866070 6.726690 0.000000 9 N 9.892142 12.128789 7.632263 0.000000 10 C 1.326771 1.359301 6.173310 10.967676 0.000000 11 C 2.214789 1.323288 5.804153 11.829626 2.083874 12 C 2.449415 3.602114 3.330339 10.001209 3.475953 13 C 3.203023 4.410137 2.984047 10.039975 4.215032 14 C 4.648233 5.826391 2.474175 10.050814 5.714618 15 C 5.693452 6.874758 3.148314 10.340966 6.713424 16 C 4.975651 6.488958 1.307299 8.894013 6.197612 17 C 6.471228 8.142328 2.311242 7.761457 7.739029 18 C 5.757195 7.666070 1.378988 6.862262 7.073792 19 C 8.954166 11.198389 6.480441 1.169301 10.083105 20 C 6.252317 8.352130 2.458021 5.398700 7.561375 21 C 7.303231 9.368902 3.740277 4.834670 8.578294 22 C 8.055952 10.203530 4.881411 3.514238 9.288471 23 C 7.896220 10.132919 5.088922 2.592984 9.093647 24 C 6.934465 9.201381 4.239309 3.514770 8.139943 25 C 6.051372 8.272664 2.855866 4.836300 7.326875 26 C 3.629130 4.128012 4.443360 11.399965 4.237967 27 C 3.940164 4.397931 5.220551 11.628252 4.353276 28 C 4.903506 4.788103 6.568935 12.959461 4.995236 29 C 5.533424 4.949998 7.231949 14.017214 5.501458 30 C 5.311430 4.698673 6.697930 13.837744 5.402195 31 C 4.416639 4.278978 5.365577 12.592384 4.795296 32 H 2.100548 2.149055 6.898320 10.995553 1.081499 33 H 3.241508 2.154193 6.142947 12.581504 3.146108 34 H 3.464469 5.386477 1.996143 8.220322 4.704304 35 H 5.078965 5.891245 3.324518 10.951200 6.020041 36 H 7.360307 9.005283 3.354861 7.717348 8.609487 37 H 7.719375 9.653945 4.089531 5.638147 8.979653 38 H 8.948747 11.053125 5.843913 3.495602 10.155077 39 H 7.093220 9.367318 4.875040 3.496971 8.227174 40 H 5.462968 7.667045 2.496225 5.650746 6.726185 41 H 3.852905 4.740714 4.980474 10.856374 4.379802 42 H 6.441976 5.622254 8.306459 15.031959 6.259006 43 H 6.091686 5.213271 7.450951 14.727377 6.097508 44 H 3.298612 3.921289 3.823443 10.734042 4.121203 45 H 2.632518 4.225006 2.736142 9.026221 3.836201 46 H 5.626652 7.055375 2.955864 9.605121 6.694588 47 H 6.660387 7.841778 3.453151 10.520260 7.714926 48 H 5.889602 6.772061 4.155995 11.298822 6.748026 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431186 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394838 2.910394 2.514707 1.500332 2.483947 17 C 7.097186 4.665206 4.789485 3.907881 4.700504 18 C 6.752718 4.300405 4.265615 3.664160 4.343743 19 C 10.826468 8.915057 8.948508 8.913051 9.234821 20 C 7.606430 5.292345 5.288230 4.924285 5.460379 21 C 8.636946 6.387200 6.563512 6.147280 6.741496 22 C 9.598544 7.465316 7.630938 7.343946 7.854140 23 C 9.655913 7.626077 7.650915 7.540935 7.912729 24 C 8.748215 6.738510 6.592395 6.587092 6.858817 25 C 7.686245 5.524752 5.327070 5.223710 5.555465 26 C 3.252574 2.522731 1.519439 2.531580 3.013198 27 C 3.901859 3.609175 2.533759 3.604253 3.642646 28 C 4.464435 4.744934 3.805773 4.752957 4.655993 29 C 4.516111 5.091703 4.348001 5.118652 5.136577 30 C 3.955616 4.385737 3.843151 4.429802 4.712375 31 C 3.280472 3.093661 2.554041 3.137765 3.689551 32 H 3.127973 4.465151 5.112064 6.634437 7.549207 33 H 1.081818 2.835320 3.696118 4.727704 5.892804 34 H 4.684861 2.641757 1.925450 2.490655 3.034815 35 H 4.659270 2.757718 2.164063 1.094464 2.151424 36 H 7.965600 5.605501 5.841495 4.944115 5.710944 37 H 8.836353 6.577474 6.872984 6.320293 7.014782 38 H 10.449375 8.351787 8.606136 8.278896 8.827537 39 H 9.031820 7.174485 6.919852 7.059921 7.207086 40 H 7.100970 4.990137 4.576317 4.590880 4.797940 41 H 4.392396 3.862854 2.732500 3.840445 3.757393 42 H 5.333022 6.139607 5.431476 6.168911 6.103256 43 H 4.450205 5.054825 4.690714 5.112630 5.449399 44 H 2.654831 1.091861 2.191284 2.684097 4.146065 45 H 3.293334 1.092533 2.170737 2.847180 4.224128 46 H 6.175626 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800589 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391584 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269282 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211820 5.753252 10.334797 6.777229 27 C 4.871326 7.233312 6.581509 10.626099 7.424088 28 C 6.121984 8.517955 7.931629 11.975370 8.805235 29 C 6.565181 8.951711 8.557411 12.993810 9.577492 30 C 5.853059 8.155458 7.944944 12.765803 9.093027 31 C 4.509651 6.790828 6.584659 11.501692 7.752114 32 H 7.064424 8.521721 7.756482 10.193292 8.079532 33 H 5.514230 7.236788 7.077887 11.541427 8.081073 34 H 2.488367 4.249095 3.241472 7.155451 3.851219 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056149 2.687029 4.590163 2.152315 41 H 4.901614 7.161309 6.329641 9.897613 6.990266 42 H 7.629182 10.017766 9.635475 14.022762 10.651788 43 H 6.494491 8.698519 8.632657 13.637800 9.852162 44 H 3.084749 4.701789 4.655402 9.624153 5.808400 45 H 2.638945 3.937071 3.487876 7.937746 4.365934 46 H 2.766976 4.825594 4.180554 8.536399 5.059803 47 H 2.708564 4.544178 4.408536 9.406412 5.572399 48 H 3.437493 5.731137 5.398193 10.209325 6.506417 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072671 9.121502 9.072824 7.945258 6.722277 27 C 8.779721 9.701894 9.458162 8.216738 7.113580 28 C 10.160798 11.087896 10.827324 9.568473 8.485934 29 C 10.891723 11.916411 11.784730 10.585185 9.424407 30 C 10.338806 11.457868 11.486554 10.383865 9.140116 31 C 8.975865 10.114290 10.197469 9.143245 7.870938 32 H 9.061015 9.637428 9.322239 8.368440 7.706151 33 H 9.089336 10.146010 10.312734 9.439437 8.297415 34 H 5.212455 6.096704 5.912686 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367149 9.176605 8.799596 7.502379 6.498116 42 H 11.971389 12.987704 12.831033 11.612761 10.471563 43 H 11.046833 12.216714 12.331115 11.278594 10.004510 44 H 6.798349 7.973099 8.295018 7.509535 6.250698 45 H 5.389910 6.443348 6.649802 5.852742 4.671708 46 H 6.402904 7.386544 7.277231 6.131816 4.910140 47 H 6.747115 7.899004 8.071531 7.124626 5.824911 48 H 7.806618 8.904872 8.910323 7.801071 6.525431 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393996 1.385128 32 H 5.123565 5.023119 5.582648 6.192697 6.266739 33 H 3.349695 4.190882 4.594480 4.329901 3.505490 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730114 3.991127 4.939832 5.003106 4.067246 36 H 7.256181 8.303952 9.581466 9.978694 9.132871 37 H 8.384246 9.227665 10.590394 11.205998 10.530960 38 H 10.109962 10.736322 12.122936 12.919473 12.413290 39 H 8.162552 8.251723 9.556350 10.668229 10.607056 40 H 5.880370 6.153291 7.509239 8.503336 8.314527 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886480 4.169330 5.142511 5.207097 4.245513 45 H 3.452359 4.429751 5.663904 6.125357 5.460619 46 H 3.366952 3.676534 4.786201 5.527836 5.329523 47 H 4.011891 4.693170 5.619035 5.980391 5.465027 48 H 2.673081 3.129210 3.896203 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757234 0.000000 33 H 2.927151 4.162106 0.000000 34 H 4.428814 5.343005 5.237534 0.000000 35 H 2.810150 7.019530 4.429969 3.502279 0.000000 36 H 7.772066 9.374211 8.074708 5.289967 5.190198 37 H 9.150695 9.537917 9.184126 5.763887 6.831058 38 H 11.055703 10.491217 10.973460 7.134442 8.951999 39 H 9.438473 8.343304 9.794093 5.010616 8.070083 40 H 7.100613 7.114107 7.731235 2.713404 5.607697 41 H 3.368978 4.895053 4.883788 3.168807 4.475503 42 H 3.388161 6.865710 5.095623 6.928739 6.007459 43 H 2.136758 6.983748 3.771918 6.552545 4.550465 44 H 2.965229 5.171315 2.556057 3.554724 2.462536 45 H 4.145811 4.707147 3.725303 2.417711 3.245379 46 H 4.338606 7.418164 6.386857 2.590284 3.061165 47 H 4.487549 8.573832 6.703906 3.866605 2.511860 48 H 3.169498 7.583628 5.752459 3.683030 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926389 10.234427 7.432138 5.485977 42 H 11.039993 12.288500 13.995238 11.657794 9.532400 43 H 9.621756 11.153645 13.138341 11.556382 9.225887 44 H 5.560169 6.821109 8.793624 8.039177 5.806135 45 H 4.832518 5.591491 7.306741 6.366940 4.284130 46 H 5.849698 6.833034 8.404946 6.367755 4.052726 47 H 5.452441 6.920020 8.816344 7.554675 5.195023 48 H 6.739085 8.085732 9.890802 8.069291 5.696030 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632109 6.216050 4.705939 0.000000 45 H 4.472214 7.182799 6.133118 1.771176 0.000000 46 H 3.471082 6.488716 6.182403 4.678390 4.365541 47 H 4.830410 6.896400 6.074001 4.789837 4.920344 48 H 3.436945 5.176187 4.688482 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417646 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8168616327 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 371. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2621 435. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1389. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1276 226. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 2 cycles NFock= 2 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 0.000000650 0.000000518 0.000001881 2 9 -0.000000989 0.000000605 0.000001465 3 9 -0.000003120 0.000000064 -0.000001147 4 8 -0.000000620 -0.000000073 -0.000000534 5 7 0.000000137 -0.000000130 -0.000000205 6 7 0.000000409 -0.000000380 -0.000001012 7 7 0.000000096 -0.000000277 -0.000000720 8 7 0.000000388 0.000000064 0.000000411 9 7 0.000003032 -0.000001154 -0.000002309 10 6 0.000000277 -0.000000395 -0.000001308 11 6 0.000000068 -0.000000014 -0.000000059 12 6 0.000000208 0.000000073 0.000000333 13 6 -0.000000617 0.000000163 0.000000211 14 6 -0.000000663 0.000000411 0.000000912 15 6 -0.000001440 0.000000459 0.000000834 16 6 0.000000113 0.000000308 0.000000962 17 6 0.000001385 0.000000257 0.000001380 18 6 0.000001120 0.000000014 0.000000589 19 6 0.000002930 -0.000001114 -0.000001588 20 6 0.000001524 -0.000000223 -0.000000009 21 6 0.000002301 -0.000000255 0.000000057 22 6 0.000002541 -0.000000456 -0.000000375 23 6 0.000002244 -0.000000661 -0.000001280 24 6 0.000001581 -0.000000641 -0.000001548 25 6 0.000001084 -0.000000385 -0.000000794 26 6 -0.000001372 0.000000254 0.000000195 27 6 -0.000001918 0.000000112 -0.000000483 28 6 -0.000002585 0.000000198 -0.000000515 29 6 -0.000002759 0.000000425 0.000000139 30 6 -0.000002196 0.000000562 0.000000781 31 6 -0.000001526 0.000000476 0.000000812 32 1 0.000000370 -0.000000672 -0.000001902 33 1 -0.000000138 0.000000170 0.000000512 34 1 -0.000000187 -0.000000141 -0.000000448 35 1 -0.000000700 0.000000581 0.000001483 36 1 0.000001873 0.000000294 0.000001694 37 1 0.000002630 -0.000000134 0.000000740 38 1 0.000003315 -0.000000570 -0.000000255 39 1 0.000001288 -0.000000838 -0.000001959 40 1 0.000000563 -0.000000391 -0.000000913 41 1 -0.000001810 -0.000000064 -0.000000972 42 1 -0.000003282 0.000000492 0.000000084 43 1 -0.000002293 0.000000746 0.000001296 44 1 0.000000280 0.000000270 0.000000932 45 1 0.000000732 -0.000000035 0.000000199 46 1 -0.000001446 0.000000291 0.000000267 47 1 -0.000001469 0.000000637 0.000001327 48 1 -0.000002006 0.000000559 0.000000837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003315 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000025 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 32 33 34 35 36 124 Trust test= 0.00D+00 RLast= 5.28D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 0 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 Eigenvalues --- 0.00176 0.00289 0.00314 0.00351 0.00583 Eigenvalues --- 0.00754 0.00846 0.00982 0.01272 0.01612 Eigenvalues --- 0.01713 0.01826 0.01934 0.02009 0.02044 Eigenvalues --- 0.02075 0.02109 0.02122 0.02129 0.02152 Eigenvalues --- 0.02174 0.02187 0.02208 0.02218 0.02228 Eigenvalues --- 0.02236 0.02244 0.02260 0.02285 0.02417 Eigenvalues --- 0.02444 0.02533 0.03659 0.04574 0.04677 Eigenvalues --- 0.04923 0.05155 0.05389 0.05517 0.05595 Eigenvalues --- 0.05631 0.05975 0.06649 0.06995 0.07401 Eigenvalues --- 0.08342 0.08610 0.08801 0.09475 0.12464 Eigenvalues --- 0.14573 0.15222 0.15645 0.15785 0.15921 Eigenvalues --- 0.15993 0.15997 0.16002 0.16013 0.16037 Eigenvalues --- 0.16062 0.16076 0.16138 0.16528 0.18256 Eigenvalues --- 0.18968 0.19567 0.20227 0.22038 0.22254 Eigenvalues --- 0.22792 0.22903 0.23470 0.23802 0.23880 Eigenvalues --- 0.24312 0.24575 0.24959 0.24983 0.25219 Eigenvalues --- 0.25434 0.25630 0.25899 0.26272 0.27516 Eigenvalues --- 0.29437 0.29721 0.30601 0.31087 0.32743 Eigenvalues --- 0.33552 0.33615 0.34465 0.34518 0.34543 Eigenvalues --- 0.34663 0.34907 0.35149 0.35275 0.35394 Eigenvalues --- 0.35435 0.35473 0.35497 0.35520 0.35692 Eigenvalues --- 0.35815 0.35959 0.36447 0.36892 0.38310 Eigenvalues --- 0.39089 0.41114 0.41507 0.42032 0.42330 Eigenvalues --- 0.43296 0.45175 0.45337 0.46016 0.46178 Eigenvalues --- 0.46380 0.46706 0.46923 0.47126 0.47688 Eigenvalues --- 0.48000 0.48717 0.49549 0.50715 0.52045 Eigenvalues --- 0.52742 0.53488 0.54437 0.55543 0.58371 Eigenvalues --- 0.62780 0.66335 1.23641 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.24592705D-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= 1.75689932D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 -0.00000 -0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 -0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90466 A20 1.89114 0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 0.00000 0.00000 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2.09779 A59 2.08906 -0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 -0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 -0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 -0.00000 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0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.197614D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890924 8.120049 6.735565 2 9 0 -1.792286 10.948070 2.995955 3 9 0 2.395539 9.331945 -0.055777 4 8 0 1.184362 8.321257 4.471355 5 7 0 1.088255 11.290219 4.951495 6 7 0 2.380360 11.058412 5.302333 7 7 0 2.202662 12.983973 4.100519 8 7 0 -0.465262 7.306576 6.529040 9 7 0 3.545364 3.962388 12.095252 10 6 0 2.996080 12.105586 4.768818 11 6 0 1.008410 12.429730 4.233440 12 6 0 0.044444 10.326071 5.219839 13 6 0 0.057024 9.133085 4.227819 14 6 0 -1.258194 8.307034 4.409633 15 6 0 -1.273051 7.083616 3.494301 16 6 0 -1.414259 7.885437 5.841030 17 6 0 -2.157943 7.390894 8.100524 18 6 0 -0.863406 7.021896 7.818245 19 6 0 2.793420 4.484325 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238775 6.213871 10.098966 22 6 0 0.646700 5.595322 10.963375 23 6 0 1.877530 5.119692 10.482012 24 6 0 2.200559 5.275779 9.125384 25 6 0 1.305184 5.895232 8.269614 26 6 0 0.174641 9.632801 2.797733 27 6 0 1.247085 9.243678 1.993661 28 6 0 1.349125 9.725639 0.697485 29 6 0 0.418744 10.595249 0.149052 30 6 0 -0.651656 10.995788 0.941801 31 6 0 -0.751198 10.512505 2.236060 32 1 0 4.063574 12.240967 4.877296 33 1 0 0.069788 12.810144 3.853172 34 1 0 1.018970 7.872686 5.320255 35 1 0 -2.098630 8.958665 4.150988 36 1 0 -2.715095 7.262430 9.017292 37 1 0 -1.179698 6.586967 10.490859 38 1 0 0.397451 5.479973 12.012703 39 1 0 3.150558 4.908540 8.751941 40 1 0 1.553064 6.010453 7.220100 41 1 0 1.996152 8.568486 2.387284 42 1 0 0.533568 10.950596 -0.868305 43 1 0 -1.405623 11.680478 0.570737 44 1 0 -0.909614 10.855328 5.177142 45 1 0 0.183260 9.948507 6.235616 46 1 0 -0.412619 6.443314 3.702535 47 1 0 -2.183880 6.499847 3.644637 48 1 0 -1.230621 7.386446 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815537 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666378 4.235255 4.794097 0.000000 5 N 5.391358 3.498388 5.533227 3.009071 0.000000 6 N 6.202787 4.768913 5.629411 3.100477 1.358807 7 N 7.519697 4.617854 5.536182 4.787001 2.198833 8 N 2.566754 5.244441 7.459633 2.825757 4.557573 9 N 9.350839 12.652568 13.334232 9.093837 10.524626 10 C 7.376273 5.235583 5.597361 4.206180 2.082784 11 C 6.327621 3.401556 5.469715 4.119116 1.349246 12 C 3.972448 2.950613 5.860722 2.424649 1.446074 13 C 4.000679 2.869078 4.884403 1.410413 2.498073 14 C 2.847934 3.042829 5.860042 2.443377 3.833905 15 C 3.767957 3.930898 5.578225 2.919806 5.039314 16 C 1.742348 4.197271 7.167934 2.969643 4.318146 17 C 1.712320 6.232482 9.540814 5.020702 5.971509 18 C 2.547344 6.287459 8.829341 4.133202 5.499619 19 C 8.184518 11.527955 12.415800 8.054179 9.507609 20 C 3.979975 7.575140 9.565448 4.821160 6.289246 21 C 4.688270 8.676336 10.944441 6.175467 7.350290 22 C 6.063283 9.903552 11.766159 7.061594 8.292739 23 C 6.765808 10.172443 11.360300 6.845327 8.323760 24 C 6.302722 9.256760 10.039135 5.653988 7.404867 25 C 4.991036 7.933282 9.072596 4.508543 6.337417 26 C 5.214655 2.374453 3.628419 2.353868 2.867126 27 C 6.393067 3.625923 2.350944 2.644572 3.600324 28 C 7.550785 4.079922 1.348103 4.030079 4.540106 29 C 7.775775 3.621877 2.354912 4.943634 4.898437 30 C 6.844845 2.350077 3.612330 4.793937 4.380825 31 C 5.527008 1.360522 4.067947 3.680286 3.370758 32 H 8.294587 6.285072 5.964894 4.880449 3.124412 33 H 6.250680 2.769379 5.725982 4.666320 2.133955 34 H 4.165521 4.771112 5.738126 0.974269 3.438068 35 H 2.830379 2.320707 6.167152 3.359607 4.029043 36 H 2.443911 7.119833 10.617065 6.082140 6.871627 37 H 4.402370 8.692990 11.469470 6.695593 7.612407 38 H 6.755116 10.770180 12.824908 8.097163 9.170432 39 H 7.132956 9.697371 9.884961 5.816870 7.708586 40 H 4.943096 7.308545 8.042417 3.609897 5.765288 41 H 6.556840 4.514993 2.590546 2.250217 3.848024 42 H 8.806701 4.510223 2.597531 5.987398 5.856031 43 H 7.272406 2.562735 4.511868 5.762570 5.055964 44 H 3.719681 2.354843 6.374023 3.362200 2.057067 45 H 3.611622 3.923941 6.697459 2.600532 2.065956 46 H 4.260599 4.763986 5.509524 2.582267 5.225420 47 H 3.560731 4.512296 6.533370 3.917404 5.946630 48 H 4.658811 3.647504 4.815333 3.288237 5.186483 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866071 6.726691 0.000000 9 N 9.892146 12.128792 7.632263 0.000000 10 C 1.326771 1.359301 6.173311 10.967680 0.000000 11 C 2.214789 1.323288 5.804154 11.829628 2.083874 12 C 2.449415 3.602114 3.330339 10.001211 3.475953 13 C 3.203022 4.410137 2.984047 10.039976 4.215031 14 C 4.648232 5.826391 2.474175 10.050814 5.714617 15 C 5.693452 6.874758 3.148313 10.340965 6.713423 16 C 4.975651 6.488958 1.307299 8.894013 6.197611 17 C 6.471225 8.142324 2.311242 7.761457 7.739026 18 C 5.757195 7.666069 1.378988 6.862262 7.073792 19 C 8.954169 11.198392 6.480441 1.169301 10.083108 20 C 6.252318 8.352130 2.458021 5.398700 7.561376 21 C 7.303227 9.368898 3.740277 4.834671 8.578290 22 C 8.055949 10.203527 4.881411 3.514238 9.288468 23 C 7.896222 10.132921 5.088922 2.592984 9.093649 24 C 6.934472 9.201388 4.239309 3.514771 8.139950 25 C 6.051379 8.272670 2.855866 4.836300 7.326881 26 C 3.629129 4.128011 4.443360 11.399965 4.237966 27 C 3.940162 4.397929 5.220551 11.628252 4.353274 28 C 4.903504 4.788100 6.568935 12.959461 4.995234 29 C 5.533422 4.949996 7.231949 14.017214 5.501456 30 C 5.311429 4.698671 6.697930 13.837744 5.402193 31 C 4.416638 4.278978 5.365577 12.592384 4.795296 32 H 2.100548 2.149055 6.898321 10.995558 1.081499 33 H 3.241508 2.154194 6.142948 12.581506 3.146108 34 H 3.464470 5.386477 1.996144 8.220322 4.704305 35 H 5.078965 5.891245 3.324518 10.951200 6.020041 36 H 7.360303 9.005279 3.354861 7.717348 8.609484 37 H 7.719367 9.653937 4.089531 5.638147 8.979645 38 H 8.948742 11.053120 5.843912 3.495602 10.155072 39 H 7.093231 9.367329 4.875040 3.496971 8.227186 40 H 5.462979 7.667056 2.496225 5.650747 6.726197 41 H 3.852903 4.740712 4.980474 10.856373 4.379799 42 H 6.441975 5.622251 8.306459 15.031959 6.259004 43 H 6.091685 5.213270 7.450951 14.727377 6.097507 44 H 3.298612 3.921289 3.823443 10.734044 4.121203 45 H 2.632518 4.225006 2.736143 9.026223 3.836201 46 H 5.626652 7.055375 2.955862 9.605119 6.694588 47 H 6.660387 7.841777 3.453150 10.520259 7.714925 48 H 5.889601 6.772060 4.155995 11.298821 6.748025 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431186 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394838 2.910393 2.514707 1.500332 2.483947 17 C 7.097183 4.665203 4.789484 3.907881 4.700505 18 C 6.752717 4.300404 4.265614 3.664160 4.343743 19 C 10.826471 8.915059 8.948509 8.913051 9.234820 20 C 7.606430 5.292345 5.288230 4.924284 5.460379 21 C 8.636942 6.387197 6.563510 6.147280 6.741497 22 C 9.598541 7.465314 7.630936 7.343945 7.854141 23 C 9.655915 7.626078 7.650915 7.540935 7.912728 24 C 8.748220 6.738514 6.592396 6.587092 6.858814 25 C 7.686250 5.524756 5.327072 5.223710 5.555463 26 C 3.252574 2.522731 1.519439 2.531580 3.013198 27 C 3.901858 3.609175 2.533759 3.604254 3.642646 28 C 4.464434 4.744934 3.805773 4.752957 4.655993 29 C 4.516110 5.091703 4.348000 5.118652 5.136578 30 C 3.955616 4.385737 3.843151 4.429802 4.712375 31 C 3.280472 3.093661 2.554041 3.137765 3.689550 32 H 3.127972 4.465151 5.112064 6.634437 7.549206 33 H 1.081818 2.835320 3.696118 4.727704 5.892803 34 H 4.684861 2.641758 1.925450 2.490656 3.034815 35 H 4.659269 2.757718 2.164063 1.094464 2.151424 36 H 7.965596 5.605498 5.841494 4.944116 5.710945 37 H 8.836345 6.577467 6.872981 6.320292 7.014784 38 H 10.449370 8.351784 8.606134 8.278895 8.827538 39 H 9.031829 7.174492 6.919856 7.059921 7.207083 40 H 7.100979 4.990145 4.576321 4.590880 4.797935 41 H 4.392395 3.862854 2.732500 3.840445 3.757394 42 H 5.333021 6.139607 5.431475 6.168911 6.103257 43 H 4.450205 5.054825 4.690714 5.112630 5.449399 44 H 2.654831 1.091861 2.191284 2.684097 4.146065 45 H 3.293334 1.092533 2.170737 2.847180 4.224128 46 H 6.175626 4.193676 2.780531 2.165280 1.092561 47 H 6.760245 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734048 6.605918 5.692963 0.000000 20 C 3.590385 2.532505 1.463610 4.229400 0.000000 21 C 4.722913 3.010375 2.498951 3.714170 1.404320 22 C 5.977507 4.391584 3.769268 2.450744 2.425945 23 C 6.326447 5.207195 4.269282 1.423683 2.805717 24 C 5.537527 4.951826 3.761040 2.450628 2.426210 25 C 4.153830 3.776089 2.485134 3.715272 1.403666 26 C 3.852213 6.211818 5.753251 10.334797 6.777228 27 C 4.871326 7.233312 6.581509 10.626099 7.424088 28 C 6.121984 8.517955 7.931629 11.975370 8.805235 29 C 6.565181 8.951710 8.557411 12.993810 9.577492 30 C 5.853059 8.155457 7.944944 12.765803 9.093027 31 C 4.509650 6.790827 6.584658 11.501693 7.752114 32 H 7.064424 8.521718 7.756482 10.193296 8.079533 33 H 5.514229 7.236785 7.077886 11.541430 8.081073 34 H 2.488368 4.249094 3.241472 7.155451 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219081 6.601948 2.938323 37 H 4.833420 2.704988 2.726182 4.579902 2.163688 38 H 6.867175 5.048445 4.643358 2.673592 3.409308 39 H 6.178419 5.896321 4.631411 2.673830 3.409633 40 H 3.771260 4.056148 2.687029 4.590164 2.152315 41 H 4.901614 7.161309 6.329640 9.897612 6.990265 42 H 7.629182 10.017765 9.635474 14.022762 10.651788 43 H 6.494490 8.698518 8.632656 13.637801 9.852162 44 H 3.084748 4.701786 4.655401 9.624155 5.808400 45 H 2.638944 3.937067 3.487875 7.937748 4.365934 46 H 2.766976 4.825595 4.180554 8.536398 5.059802 47 H 2.708564 4.544180 4.408536 9.406411 5.572399 48 H 3.437493 5.731138 5.398193 10.209324 6.506416 21 22 23 24 25 21 C 0.000000 22 C 1.383428 0.000000 23 C 2.413027 1.404590 0.000000 24 C 2.788947 2.427919 1.403265 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072669 9.121501 9.072824 7.945259 6.722278 27 C 8.779719 9.701892 9.458162 8.216739 7.113582 28 C 10.160796 11.087895 10.827324 9.568473 8.485935 29 C 10.891721 11.916409 11.784730 10.585186 9.424408 30 C 10.338804 11.457866 11.486554 10.383866 9.140117 31 C 8.975863 10.114288 10.197469 9.143246 7.870939 32 H 9.061011 9.637426 9.322242 8.368448 7.706159 33 H 9.089333 10.146007 10.312736 9.439442 8.297420 34 H 5.212453 6.096702 5.912685 4.755953 3.562438 35 H 6.809654 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303029 4.311717 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084676 2.159502 3.410206 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367147 9.176604 8.799596 7.502379 6.498117 42 H 11.971387 12.987702 12.831032 11.612762 10.471564 43 H 11.046831 12.216713 12.331115 11.278595 10.004512 44 H 6.798346 7.973097 8.295020 7.509538 6.250701 45 H 5.389906 6.443345 6.649804 5.852747 4.671713 46 H 6.402904 7.386544 7.277229 6.131812 4.910137 47 H 6.747117 7.899005 8.071530 7.124622 5.824907 48 H 7.806619 8.904871 8.910321 7.801069 6.525429 26 27 28 29 30 26 C 0.000000 27 C 1.395737 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393995 1.385128 32 H 5.123564 5.023117 5.582645 6.192695 6.266737 33 H 3.349695 4.190882 4.594479 4.329900 3.505489 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730114 3.991127 4.939833 5.003106 4.067246 36 H 7.256180 8.303951 9.581465 9.978693 9.132869 37 H 8.384242 9.227662 10.590391 11.205994 10.530956 38 H 10.109960 10.736319 12.122934 12.919471 12.413288 39 H 8.162555 8.251725 9.556352 10.668231 10.607059 40 H 5.880373 6.153294 7.509242 8.503338 8.314529 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886480 4.169330 5.142511 5.207097 4.245513 45 H 3.452359 4.429750 5.663904 6.125356 5.460619 46 H 3.366953 3.676535 4.786202 5.527837 5.329523 47 H 4.011891 4.693170 5.619036 5.980392 5.465026 48 H 2.673081 3.129211 3.896204 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757234 0.000000 33 H 2.927151 4.162106 0.000000 34 H 4.428814 5.343005 5.237535 0.000000 35 H 2.810150 7.019529 4.429969 3.502280 0.000000 36 H 7.772064 9.374207 8.074704 5.289966 5.190198 37 H 9.150692 9.537909 9.184119 5.763884 6.831057 38 H 11.055701 10.491212 10.973455 7.134440 8.951999 39 H 9.438475 8.343317 9.794101 5.010618 8.070083 40 H 7.100616 7.114119 7.731243 2.713408 5.607697 41 H 3.368978 4.895050 4.883787 3.168807 4.475503 42 H 3.388161 6.865707 5.095622 6.928738 6.007459 43 H 2.136758 6.983747 3.771918 6.552545 4.550464 44 H 2.965229 5.171315 2.556057 3.554725 2.462536 45 H 4.145811 4.707148 3.725303 2.417712 3.245379 46 H 4.338606 7.418163 6.386856 2.590284 3.061165 47 H 4.487548 8.573832 6.703906 3.866605 2.511860 48 H 3.169497 7.583627 5.752458 3.683030 2.477099 36 37 38 39 40 36 H 0.000000 37 H 2.232732 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797346 4.300955 4.958416 2.472394 0.000000 41 H 8.237636 8.926386 10.234425 7.432140 5.485980 42 H 11.039992 12.288496 13.995236 11.657796 9.532402 43 H 9.621755 11.153641 13.138338 11.556384 9.225890 44 H 5.560165 6.821103 8.793621 8.039183 5.806141 45 H 4.832514 5.591484 7.306737 6.366947 4.284139 46 H 5.849700 6.833036 8.404947 6.367751 4.052720 47 H 5.452444 6.920024 8.816346 7.554671 5.195017 48 H 6.739086 8.085733 9.890802 8.069288 5.696027 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632108 6.216050 4.705939 0.000000 45 H 4.472214 7.182799 6.133118 1.771176 0.000000 46 H 3.471084 6.488717 6.182403 4.678390 4.365541 47 H 4.830411 6.896400 6.074000 4.789837 4.920344 48 H 3.436947 5.176187 4.688481 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417646 0.0696916 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8169474544 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3299. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2757 376. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2232 206. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000675 0.000000513 0.000001910 2 9 -0.000001007 0.000000627 0.000001473 3 9 -0.000003095 0.000000057 -0.000001169 4 8 -0.000000630 -0.000000093 -0.000000506 5 7 0.000000347 -0.000000204 -0.000000141 6 7 0.000000388 -0.000000364 -0.000000998 7 7 0.000000126 -0.000000264 -0.000000697 8 7 0.000000383 0.000000095 0.000000299 9 7 0.000003027 -0.000001155 -0.000002307 10 6 0.000000188 -0.000000442 -0.000001310 11 6 -0.000000002 0.000000040 -0.000000150 12 6 0.000000192 0.000000064 0.000000296 13 6 -0.000000622 0.000000156 0.000000224 14 6 -0.000000654 0.000000383 0.000000904 15 6 -0.000001448 0.000000498 0.000000843 16 6 0.000000185 0.000000255 0.000001041 17 6 0.000001281 0.000000269 0.000001404 18 6 0.000001056 0.000000102 0.000000483 19 6 0.000002493 -0.000000799 -0.000002029 20 6 0.000001523 -0.000000220 -0.000000036 21 6 0.000002327 -0.000000329 0.000000346 22 6 0.000002996 -0.000000643 -0.000000522 23 6 0.000002348 -0.000000742 -0.000001138 24 6 0.000001506 -0.000000718 -0.000001056 25 6 0.000001319 -0.000000493 -0.000000810 26 6 -0.000001398 0.000000258 0.000000220 27 6 -0.000001893 0.000000101 -0.000000485 28 6 -0.000002614 0.000000220 -0.000000501 29 6 -0.000002750 0.000000437 0.000000116 30 6 -0.000002199 0.000000565 0.000000803 31 6 -0.000001512 0.000000484 0.000000773 32 1 0.000000366 -0.000000680 -0.000001895 33 1 -0.000000164 0.000000207 0.000000507 34 1 -0.000000232 -0.000000101 -0.000000473 35 1 -0.000000687 0.000000580 0.000001480 36 1 0.000001855 0.000000289 0.000001714 37 1 0.000002569 -0.000000112 0.000000731 38 1 0.000003280 -0.000000538 -0.000000354 39 1 0.000001202 -0.000000787 -0.000001988 40 1 0.000000552 -0.000000369 -0.000000966 41 1 -0.000001814 -0.000000069 -0.000000985 42 1 -0.000003288 0.000000483 0.000000086 43 1 -0.000002287 0.000000736 0.000001297 44 1 0.000000281 0.000000261 0.000000931 45 1 0.000000740 -0.000000027 0.000000216 46 1 -0.000001439 0.000000292 0.000000273 47 1 -0.000001464 0.000000635 0.000001321 48 1 -0.000002007 0.000000544 0.000000826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003288 RMS 0.000001176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000043 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 31 32 33 34 35 36 125 Trust test= 0.00D+00 RLast= 1.07D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 0 ITU= 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 Eigenvalues --- 0.00176 0.00290 0.00307 0.00351 0.00583 Eigenvalues --- 0.00754 0.00846 0.00983 0.01271 0.01612 Eigenvalues --- 0.01713 0.01826 0.01934 0.02013 0.02044 Eigenvalues --- 0.02080 0.02109 0.02122 0.02129 0.02153 Eigenvalues --- 0.02174 0.02187 0.02208 0.02218 0.02228 Eigenvalues --- 0.02237 0.02245 0.02260 0.02285 0.02422 Eigenvalues --- 0.02445 0.02533 0.03661 0.04574 0.04684 Eigenvalues --- 0.04923 0.05155 0.05389 0.05517 0.05595 Eigenvalues --- 0.05631 0.05976 0.06664 0.06997 0.07403 Eigenvalues --- 0.08347 0.08608 0.08807 0.09477 0.12457 Eigenvalues --- 0.14572 0.15243 0.15649 0.15786 0.15927 Eigenvalues --- 0.15993 0.15997 0.16002 0.16013 0.16036 Eigenvalues --- 0.16063 0.16075 0.16139 0.16527 0.18278 Eigenvalues --- 0.18948 0.19572 0.20233 0.22038 0.22255 Eigenvalues --- 0.22800 0.22900 0.23468 0.23801 0.23878 Eigenvalues --- 0.24321 0.24578 0.24960 0.24983 0.25219 Eigenvalues --- 0.25438 0.25632 0.25905 0.26271 0.27515 Eigenvalues --- 0.29433 0.29718 0.30591 0.31091 0.32751 Eigenvalues --- 0.33551 0.33606 0.34466 0.34518 0.34545 Eigenvalues --- 0.34664 0.34906 0.35148 0.35275 0.35394 Eigenvalues --- 0.35430 0.35472 0.35498 0.35520 0.35689 Eigenvalues --- 0.35813 0.35960 0.36449 0.36867 0.38305 Eigenvalues --- 0.39075 0.41127 0.41530 0.42091 0.42330 Eigenvalues --- 0.43322 0.45177 0.45327 0.46021 0.46154 Eigenvalues --- 0.46385 0.46705 0.46922 0.47128 0.47690 Eigenvalues --- 0.48000 0.48724 0.49558 0.50733 0.52049 Eigenvalues --- 0.52749 0.53489 0.54431 0.55544 0.58373 Eigenvalues --- 0.62768 0.66310 1.23640 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-1.10137277D-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= 1.76263792D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 -0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 0.00000 0.00000 0.00000 0.00000 2.57101 R4 2.54755 0.00000 0.00000 0.00000 0.00000 2.54755 R5 2.66529 -0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 -0.00000 0.00000 -0.00000 -0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 0.00000 0.00000 0.00000 0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 -0.00000 0.00000 -0.00000 -0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 -0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 0.00000 0.00000 0.00000 0.00000 2.87132 R23 2.88752 -0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 -0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 0.00000 0.00000 0.00000 0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 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0.00000 -0.00000 -0.00000 1.91627 A22 1.92638 -0.00000 0.00000 -0.00000 -0.00000 1.92638 A23 1.86497 0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 0.00000 0.00000 0.00000 0.00000 1.90182 A25 1.92785 -0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 -0.00000 0.00000 -0.00000 -0.00000 1.94066 A28 1.92502 -0.00000 0.00000 0.00000 0.00000 1.92502 A29 1.87955 0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 0.00000 0.00000 -0.00000 -0.00000 1.92358 A31 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 -0.00000 0.00000 -0.00000 -0.00000 1.92560 A34 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A35 1.93148 0.00000 0.00000 0.00000 0.00000 1.93148 A36 1.89365 0.00000 0.00000 -0.00000 -0.00000 1.89365 A37 1.89102 -0.00000 0.00000 -0.00000 -0.00000 1.89102 A38 1.88871 -0.00000 0.00000 -0.00000 -0.00000 1.88871 A39 1.98740 0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 -0.00000 0.00000 0.00000 0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 0.00000 0.00000 0.00000 0.00000 2.24926 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 0.00000 0.00000 0.00000 0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.12017 A78 2.07989 0.00000 0.00000 0.00000 0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 -0.00000 0.00000 -0.00000 -0.00000 2.08320 A81 2.07693 -0.00000 0.00000 0.00000 0.00000 2.07693 A82 2.05464 -0.00000 0.00000 -0.00000 -0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 -0.00000 0.00000 -0.00000 -0.00000 3.14129 A85 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 -0.00000 0.00000 -0.00000 -0.00000 0.00026 D2 3.13706 -0.00000 0.00000 -0.00000 -0.00000 3.13706 D3 0.00465 0.00000 0.00000 0.00000 0.00000 0.00465 D4 -3.12161 0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 0.00000 0.00000 -0.00000 -0.00000 1.23321 D6 -0.86364 0.00000 0.00000 -0.00000 -0.00000 -0.86364 D7 -2.95885 -0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 0.00000 0.00000 -0.00000 -0.00000 0.01022 D9 3.04151 0.00000 0.00000 0.00000 0.00000 3.04151 D10 -0.01255 -0.00000 0.00000 0.00000 0.00000 -0.01255 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0.00000 0.00000 -0.00000 -0.00000 -3.13980 D30 1.22664 0.00000 0.00000 -0.00000 -0.00000 1.22664 D31 -2.94483 -0.00000 0.00000 -0.00000 -0.00000 -2.94484 D32 -0.82571 -0.00000 0.00000 -0.00000 -0.00000 -0.82572 D33 -2.95253 0.00000 0.00000 -0.00000 -0.00000 -2.95254 D34 -0.84082 -0.00000 0.00000 -0.00000 -0.00000 -0.84082 D35 1.27830 -0.00000 0.00000 -0.00000 -0.00000 1.27830 D36 -0.87182 0.00000 0.00000 -0.00000 -0.00000 -0.87183 D37 1.23989 -0.00000 0.00000 -0.00000 -0.00000 1.23989 D38 -2.92417 0.00000 0.00000 -0.00000 -0.00000 -2.92418 D39 -0.99558 -0.00000 0.00000 -0.00000 -0.00000 -0.99558 D40 1.14385 -0.00000 0.00000 -0.00000 -0.00000 1.14385 D41 -3.08138 -0.00000 0.00000 -0.00000 -0.00000 -3.08138 D42 -3.10110 0.00000 0.00000 -0.00000 -0.00000 -3.10110 D43 -0.96167 -0.00000 0.00000 -0.00000 -0.00000 -0.96167 D44 1.09628 0.00000 0.00000 -0.00000 -0.00000 1.09628 D45 1.06216 0.00000 0.00000 -0.00000 -0.00000 1.06216 D46 -3.08160 -0.00000 0.00000 -0.00000 -0.00000 -3.08160 D47 -1.02364 0.00000 0.00000 -0.00000 -0.00000 -1.02364 D48 0.02179 -0.00000 0.00000 0.00000 0.00000 0.02179 D49 -3.09559 -0.00000 0.00000 0.00000 0.00000 -3.09559 D50 2.10546 -0.00000 0.00000 0.00000 0.00000 2.10546 D51 -1.01192 -0.00000 0.00000 0.00000 0.00000 -1.01192 D52 -2.07331 0.00000 0.00000 0.00000 0.00000 -2.07331 D53 1.09249 0.00000 0.00000 0.00000 0.00000 1.09249 D54 1.02183 -0.00000 0.00000 -0.00000 -0.00000 1.02183 D55 3.11825 -0.00000 0.00000 -0.00000 -0.00000 3.11825 D56 -1.07084 -0.00000 0.00000 -0.00000 -0.00000 -1.07084 D57 -1.11843 0.00000 0.00000 -0.00000 -0.00000 -1.11843 D58 0.97799 0.00000 0.00000 -0.00000 -0.00000 0.97799 D59 3.07208 0.00000 0.00000 -0.00000 -0.00000 3.07208 D60 3.09262 -0.00000 0.00000 -0.00000 -0.00000 3.09262 D61 -1.09415 -0.00000 0.00000 -0.00000 -0.00000 -1.09415 D62 0.99994 0.00000 0.00000 -0.00000 -0.00000 0.99994 D63 2.28001 0.00000 0.00000 0.00000 0.00000 2.28001 D64 -0.86684 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85376 0.00000 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0.00274 D84 3.13824 0.00000 0.00000 -0.00000 -0.00000 3.13824 D85 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.12768 0.00000 0.00000 -0.00000 -0.00000 -3.12768 D88 0.00861 -0.00000 0.00000 -0.00000 -0.00000 0.00861 D89 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D90 0.00005 -0.00000 0.00000 -0.00000 -0.00000 0.00005 D91 0.00349 -0.00000 0.00000 -0.00000 -0.00000 0.00349 D92 -3.13626 -0.00000 0.00000 -0.00000 -0.00000 -3.13626 D93 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D96 -3.14106 -0.00000 0.00000 0.00000 0.00000 -3.14106 D97 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D98 -3.13549 -0.00000 0.00000 -0.00000 -0.00000 -3.13549 D99 3.13963 0.00000 0.00000 0.00000 0.00000 3.13963 D100 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12453 0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 0.00000 0.00000 0.00000 0.00000 0.01452 D103 -0.00590 -0.00000 0.00000 0.00000 0.00000 -0.00590 D104 3.13316 0.00000 0.00000 0.00000 0.00000 3.13316 D105 0.00851 0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 -0.00000 -0.00000 0.00123 D111 0.00302 -0.00000 0.00000 -0.00000 -0.00000 0.00302 D112 -3.13780 -0.00000 0.00000 -0.00000 -0.00000 -3.13780 D113 -3.13696 0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D115 0.00386 0.00000 0.00000 0.00000 0.00000 0.00386 D116 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D117 -0.00400 -0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 0.00000 0.00000 0.00000 0.00000 3.13242 D119 -3.14100 -0.00000 0.00000 -0.00000 -0.00000 -3.14100 D120 -0.00459 -0.00000 0.00000 -0.00000 -0.00000 -0.00459 D121 3.11500 -0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 -0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 -0.00000 0.00000 -0.00000 -0.00000 -0.02153 D124 -3.13738 -0.00000 0.00000 -0.00000 -0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-8.730523D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890926 8.120045 6.735565 2 9 0 -1.792285 10.948072 2.995955 3 9 0 2.395536 9.331943 -0.055779 4 8 0 1.184360 8.321255 4.471354 5 7 0 1.088258 11.290217 4.951495 6 7 0 2.380361 11.058409 5.302335 7 7 0 2.202668 12.983970 4.100520 8 7 0 -0.465263 7.306578 6.529041 9 7 0 3.545366 3.962394 12.095253 10 6 0 2.996084 12.105582 4.768821 11 6 0 1.008415 12.429728 4.233439 12 6 0 0.044445 10.326071 5.219838 13 6 0 0.057023 9.133085 4.227819 14 6 0 -1.258195 8.307036 4.409634 15 6 0 -1.273054 7.083617 3.494301 16 6 0 -1.414260 7.885437 5.841030 17 6 0 -2.157945 7.390890 8.100524 18 6 0 -0.863407 7.021896 7.818244 19 6 0 2.793422 4.484330 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238778 6.213865 10.098965 22 6 0 0.646698 5.595317 10.963373 23 6 0 1.877531 5.119694 10.482013 24 6 0 2.200563 5.275788 9.125386 25 6 0 1.305188 5.895240 8.269615 26 6 0 0.174640 9.632801 2.797733 27 6 0 1.247083 9.243677 1.993660 28 6 0 1.349123 9.725638 0.697484 29 6 0 0.418743 10.595249 0.149051 30 6 0 -0.651656 10.995789 0.941801 31 6 0 -0.751198 10.512506 2.236060 32 1 0 4.063578 12.240961 4.877301 33 1 0 0.069794 12.810144 3.853170 34 1 0 1.018968 7.872686 5.320254 35 1 0 -2.098631 8.958667 4.150989 36 1 0 -2.715098 7.262424 9.017291 37 1 0 -1.179704 6.586954 10.490856 38 1 0 0.397447 5.479962 12.012701 39 1 0 3.150565 4.908556 8.751944 40 1 0 1.553070 6.010466 7.220103 41 1 0 1.996149 8.568483 2.387282 42 1 0 0.533566 10.950596 -0.868306 43 1 0 -1.405623 11.680480 0.570737 44 1 0 -0.909612 10.855330 5.177141 45 1 0 0.183260 9.948507 6.235616 46 1 0 -0.412622 6.443315 3.702535 47 1 0 -2.183884 6.499849 3.644637 48 1 0 -1.230625 7.386447 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815540 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666379 4.235255 4.794097 0.000000 5 N 5.391363 3.498389 5.533227 3.009070 0.000000 6 N 6.202790 4.768914 5.629414 3.100477 1.358807 7 N 7.519702 4.617856 5.536183 4.787000 2.198833 8 N 2.566754 5.244441 7.459633 2.825757 4.557571 9 N 9.350839 12.652567 13.334232 9.093836 10.524621 10 C 7.376277 5.235586 5.597365 4.206180 2.082784 11 C 6.327627 3.401558 5.469714 4.119115 1.349246 12 C 3.972453 2.950613 5.860722 2.424649 1.446074 13 C 4.000681 2.869078 4.884403 1.410413 2.498073 14 C 2.847934 3.042830 5.860042 2.443377 3.833905 15 C 3.767955 3.930898 5.578224 2.919806 5.039314 16 C 1.742348 4.197272 7.167934 2.969643 4.318147 17 C 1.712320 6.232485 9.540814 5.020702 5.971512 18 C 2.547344 6.287460 8.829341 4.133202 5.499620 19 C 8.184517 11.527954 12.415799 8.054178 9.507605 20 C 3.979976 7.575141 9.565448 4.821160 6.289245 21 C 4.688270 8.676338 10.944443 6.175469 7.350294 22 C 6.063283 9.903554 11.766160 7.061596 8.292741 23 C 6.765808 10.172443 11.360300 6.845327 8.323757 24 C 6.302722 9.256758 10.039133 5.653986 7.404860 25 C 4.991036 7.933281 9.072595 4.508541 6.337410 26 C 5.214657 2.374453 3.628419 2.353868 2.867127 27 C 6.393068 3.625923 2.350944 2.644572 3.600324 28 C 7.550786 4.079922 1.348103 4.030079 4.540106 29 C 7.775777 3.621877 2.354912 4.943634 4.898438 30 C 6.844847 2.350077 3.612330 4.793937 4.380826 31 C 5.527010 1.360522 4.067947 3.680286 3.370759 32 H 8.294590 6.285074 5.964899 4.880449 3.124412 33 H 6.250687 2.769380 5.725979 4.666318 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438066 35 H 2.830380 2.320708 6.167152 3.359607 4.029044 36 H 2.443911 7.119836 10.617065 6.082141 6.871632 37 H 4.402370 8.692994 11.469473 6.695596 7.612415 38 H 6.755116 10.770183 12.824910 8.097165 9.170436 39 H 7.132956 9.697367 9.884958 5.816866 7.708575 40 H 4.943097 7.308542 8.042413 3.609891 5.765276 41 H 6.556841 4.514993 2.590546 2.250217 3.848024 42 H 8.806703 4.510223 2.597531 5.987398 5.856032 43 H 7.272408 2.562735 4.511868 5.762570 5.055965 44 H 3.719687 2.354843 6.374022 3.362200 2.057067 45 H 3.611626 3.923941 6.697459 2.600533 2.065955 46 H 4.260597 4.763986 5.509523 2.582266 5.225419 47 H 3.560727 4.512297 6.533369 3.917403 5.946630 48 H 4.658809 3.647504 4.815333 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866068 6.726689 0.000000 9 N 9.892138 12.128785 7.632262 0.000000 10 C 1.326771 1.359301 6.173308 10.967672 0.000000 11 C 2.214789 1.323288 5.804152 11.829624 2.083874 12 C 2.449415 3.602114 3.330338 10.001209 3.475953 13 C 3.203023 4.410137 2.984046 10.039975 4.215032 14 C 4.648233 5.826392 2.474175 10.050814 5.714618 15 C 5.693453 6.874759 3.148314 10.340966 6.713424 16 C 4.975650 6.488958 1.307299 8.894012 6.197611 17 C 6.471227 8.142328 2.311242 7.761457 7.739029 18 C 5.757193 7.666069 1.378988 6.862262 7.073791 19 C 8.954162 11.198386 6.480441 1.169301 10.083100 20 C 6.252315 8.352128 2.458021 5.398700 7.561372 21 C 7.303229 9.368902 3.740277 4.834670 8.578292 22 C 8.055949 10.203528 4.881411 3.514238 9.288468 23 C 7.896216 10.132916 5.088922 2.592983 9.093643 24 C 6.934461 9.201378 4.239309 3.514770 8.139938 25 C 6.051369 8.272661 2.855866 4.836300 7.326871 26 C 3.629132 4.128012 4.443360 11.399964 4.237968 27 C 3.940165 4.397930 5.220551 11.628251 4.353277 28 C 4.903508 4.788102 6.568935 12.959460 4.995238 29 C 5.533426 4.949998 7.231949 14.017214 5.501460 30 C 5.311432 4.698674 6.697930 13.837743 5.402197 31 C 4.416641 4.278980 5.365577 12.592383 4.795298 32 H 2.100548 2.149055 6.898317 10.995547 1.081499 33 H 3.241508 2.154194 6.142948 12.581503 3.146108 34 H 3.464468 5.386475 1.996143 8.220321 4.704303 35 H 5.078965 5.891246 3.324518 10.951199 6.020042 36 H 7.360306 9.005284 3.354861 7.717348 8.609487 37 H 7.719374 9.653945 4.089531 5.638146 8.979652 38 H 8.948744 11.053124 5.843913 3.495601 10.155074 39 H 7.093216 9.367314 4.875040 3.496971 8.227169 40 H 5.462964 7.667042 2.496226 5.650746 6.726181 41 H 3.852906 4.740712 4.980474 10.856373 4.379801 42 H 6.441979 5.622254 8.306459 15.031958 6.259008 43 H 6.091688 5.213273 7.450951 14.727376 6.097511 44 H 3.298612 3.921289 3.823444 10.734043 4.121203 45 H 2.632518 4.225006 2.736142 9.026221 3.836200 46 H 5.626652 7.055374 2.955864 9.605122 6.694588 47 H 6.660388 7.841778 3.453151 10.520261 7.714926 48 H 5.889602 6.772061 4.155996 11.298823 6.748027 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431186 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394839 2.910394 2.514707 1.500332 2.483947 17 C 7.097187 4.665207 4.789485 3.907882 4.700504 18 C 6.752718 4.300405 4.265615 3.664160 4.343743 19 C 10.826466 8.915057 8.948508 8.913051 9.234822 20 C 7.606429 5.292346 5.288230 4.924285 5.460380 21 C 8.636946 6.387201 6.563512 6.147281 6.741497 22 C 9.598544 7.465316 7.630938 7.343946 7.854141 23 C 9.655912 7.626077 7.650914 7.540935 7.912730 24 C 8.748213 6.738510 6.592395 6.587093 6.858818 25 C 7.686243 5.524752 5.327070 5.223710 5.555466 26 C 3.252574 2.522731 1.519439 2.531580 3.013198 27 C 3.901858 3.609174 2.533759 3.604253 3.642646 28 C 4.464433 4.744934 3.805773 4.752957 4.655993 29 C 4.516110 5.091703 4.348001 5.118653 5.136578 30 C 3.955617 4.385736 3.843151 4.429803 4.712375 31 C 3.280473 3.093661 2.554041 3.137765 3.689550 32 H 3.127972 4.465151 5.112064 6.634437 7.549207 33 H 1.081818 2.835320 3.696118 4.727704 5.892803 34 H 4.684860 2.641757 1.925450 2.490655 3.034815 35 H 4.659270 2.757718 2.164063 1.094464 2.151424 36 H 7.965602 5.605502 5.841495 4.944116 5.710944 37 H 8.836354 6.577475 6.872984 6.320293 7.014783 38 H 10.449375 8.351788 8.606136 8.278896 8.827537 39 H 9.031818 7.174485 6.919852 7.059921 7.207087 40 H 7.100968 4.990137 4.576316 4.590881 4.797941 41 H 4.392394 3.862854 2.732500 3.840445 3.757394 42 H 5.333021 6.139607 5.431476 6.168911 6.103256 43 H 4.450206 5.054825 4.690714 5.112630 5.449399 44 H 2.654832 1.091861 2.191284 2.684098 4.146065 45 H 3.293334 1.092533 2.170737 2.847180 4.224128 46 H 6.175626 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211820 5.753252 10.334796 6.777229 27 C 4.871326 7.233312 6.581509 10.626099 7.424088 28 C 6.121984 8.517956 7.931629 11.975369 8.805235 29 C 6.565181 8.951712 8.557411 12.993809 9.577492 30 C 5.853059 8.155459 7.944945 12.765802 9.093028 31 C 4.509651 6.790828 6.584659 11.501692 7.752115 32 H 7.064423 8.521719 7.756480 10.193286 8.079529 33 H 5.514231 7.236791 7.077888 11.541427 8.081074 34 H 2.488367 4.249094 3.241472 7.155451 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631412 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897611 6.990265 42 H 7.629182 10.017766 9.635475 14.022761 10.651788 43 H 6.494491 8.698520 8.632657 13.637800 9.852162 44 H 3.084750 4.701792 4.655403 9.624154 5.808401 45 H 2.638944 3.937071 3.487876 7.937746 4.365934 46 H 2.766976 4.825594 4.180554 8.536400 5.059803 47 H 2.708564 4.544177 4.408536 9.406413 5.572400 48 H 3.437494 5.731137 5.398194 10.209325 6.506418 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072671 9.121502 9.072823 7.945258 6.722276 27 C 8.779721 9.701894 9.458162 8.216738 7.113580 28 C 10.160798 11.087896 10.827324 9.568472 8.485933 29 C 10.891723 11.916411 11.784730 10.585185 9.424406 30 C 10.338806 11.457868 11.486554 10.383864 9.140115 31 C 8.975865 10.114290 10.197469 9.143245 7.870938 32 H 9.061012 9.637424 9.322234 8.368435 7.706147 33 H 9.089338 10.146011 10.312734 9.439436 8.297414 34 H 5.212455 6.096703 5.912685 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799595 7.502378 6.498115 42 H 11.971389 12.987704 12.831032 11.612760 10.471563 43 H 11.046833 12.216715 12.331115 11.278594 10.004510 44 H 6.798350 7.973100 8.295019 7.509535 6.250699 45 H 5.389910 6.443348 6.649803 5.852742 4.671708 46 H 6.402905 7.386545 7.277232 6.131817 4.910141 47 H 6.747115 7.899004 8.071531 7.124627 5.824912 48 H 7.806619 8.904872 8.910323 7.801072 6.525432 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393996 1.385128 32 H 5.123567 5.023121 5.582650 6.192700 6.266742 33 H 3.349694 4.190880 4.594476 4.329898 3.505488 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730114 3.991127 4.939833 5.003107 4.067246 36 H 7.256182 8.303952 9.581466 9.978695 9.132871 37 H 8.384246 9.227665 10.590394 11.205998 10.530960 38 H 10.109962 10.736321 12.122936 12.919473 12.413291 39 H 8.162552 8.251722 9.556349 10.668228 10.607056 40 H 5.880369 6.153291 7.509238 8.503335 8.314526 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886479 4.169329 5.142510 5.207096 4.245512 45 H 3.452359 4.429751 5.663904 6.125357 5.460619 46 H 3.366952 3.676534 4.786201 5.527836 5.329522 47 H 4.011891 4.693170 5.619036 5.980392 5.465027 48 H 2.673081 3.129211 3.896204 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757237 0.000000 33 H 2.927150 4.162106 0.000000 34 H 4.428814 5.343003 5.237533 0.000000 35 H 2.810150 7.019530 4.429970 3.502279 0.000000 36 H 7.772067 9.374209 8.074711 5.289967 5.190198 37 H 9.150696 9.537915 9.184128 5.763887 6.831059 38 H 11.055703 10.491213 10.973461 7.134442 8.951999 39 H 9.438472 8.343298 9.794092 5.010616 8.070083 40 H 7.100613 7.114102 7.731233 2.713403 5.607697 41 H 3.368978 4.895053 4.883785 3.168807 4.475503 42 H 3.388161 6.865713 5.095620 6.928739 6.007459 43 H 2.136758 6.983752 3.771917 6.552545 4.550465 44 H 2.965228 5.171315 2.556058 3.554725 2.462536 45 H 4.145811 4.707147 3.725303 2.417711 3.245378 46 H 4.338606 7.418163 6.386856 2.590284 3.061165 47 H 4.487549 8.573832 6.703907 3.866605 2.511860 48 H 3.169497 7.583629 5.752458 3.683031 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926389 10.234427 7.432137 5.485976 42 H 11.039993 12.288500 13.995238 11.657793 9.532399 43 H 9.621757 11.153646 13.138341 11.556381 9.225887 44 H 5.560171 6.821111 8.793626 8.039178 5.806135 45 H 4.832519 5.591492 7.306742 6.366939 4.284130 46 H 5.849698 6.833034 8.404946 6.367757 4.052727 47 H 5.452441 6.920020 8.816344 7.554676 5.195024 48 H 6.739084 8.085733 9.890802 8.069292 5.696031 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632108 6.216049 4.705938 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471082 6.488716 6.182403 4.678391 4.365541 47 H 4.830410 6.896400 6.074001 4.789838 4.920344 48 H 3.436946 5.176187 4.688481 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417645 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8168582492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.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= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3122 1618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2635 48. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 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 0.000000614 0.000000532 0.000001888 2 9 -0.000000992 0.000000602 0.000001455 3 9 -0.000003117 0.000000060 -0.000001149 4 8 -0.000000637 -0.000000061 -0.000000513 5 7 0.000000283 -0.000000278 -0.000000084 6 7 0.000000324 -0.000000291 -0.000001084 7 7 0.000000222 -0.000000221 -0.000000740 8 7 0.000000356 0.000000097 0.000000345 9 7 0.000003006 -0.000001134 -0.000002335 10 6 0.000000249 -0.000000466 -0.000001269 11 6 -0.000000022 -0.000000002 -0.000000072 12 6 0.000000210 0.000000091 0.000000327 13 6 -0.000000611 0.000000155 0.000000207 14 6 -0.000000671 0.000000433 0.000000912 15 6 -0.000001439 0.000000455 0.000000831 16 6 0.000000222 0.000000241 0.000001039 17 6 0.000001284 0.000000280 0.000001414 18 6 0.000001090 0.000000084 0.000000401 19 6 0.000002665 -0.000000931 -0.000001845 20 6 0.000001510 -0.000000210 -0.000000045 21 6 0.000002265 -0.000000319 0.000000373 22 6 0.000002941 -0.000000625 -0.000000492 23 6 0.000002316 -0.000000712 -0.000001201 24 6 0.000001508 -0.000000698 -0.000001122 25 6 0.000001342 -0.000000483 -0.000000873 26 6 -0.000001377 0.000000252 0.000000207 27 6 -0.000001919 0.000000105 -0.000000473 28 6 -0.000002579 0.000000204 -0.000000529 29 6 -0.000002781 0.000000434 0.000000145 30 6 -0.000002195 0.000000558 0.000000784 31 6 -0.000001523 0.000000483 0.000000800 32 1 0.000000362 -0.000000662 -0.000001910 33 1 -0.000000183 0.000000193 0.000000489 34 1 -0.000000175 -0.000000143 -0.000000460 35 1 -0.000000703 0.000000577 0.000001478 36 1 0.000001867 0.000000286 0.000001727 37 1 0.000002573 -0.000000098 0.000000710 38 1 0.000003267 -0.000000531 -0.000000328 39 1 0.000001221 -0.000000797 -0.000002003 40 1 0.000000524 -0.000000362 -0.000000958 41 1 -0.000001804 -0.000000066 -0.000000975 42 1 -0.000003278 0.000000491 0.000000084 43 1 -0.000002288 0.000000745 0.000001295 44 1 0.000000270 0.000000276 0.000000937 45 1 0.000000728 -0.000000032 0.000000184 46 1 -0.000001449 0.000000289 0.000000265 47 1 -0.000001471 0.000000636 0.000001326 48 1 -0.000002007 0.000000561 0.000000838 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003278 RMS 0.000001175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000165 RMS 0.000000032 Search for a local minimum. Step number 126 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 27 28 29 30 31 32 33 34 35 36 126 Trust test= 0.00D+00 RLast= 1.32D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 -1 0 0 0 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 -1 0 -1 -1 0 0 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 0 0 ITU= 0 0 0 0 0 -1 0 0 0 0 0 0 0 0 0 1 1 1 1 1 Eigenvalues --- 0.00175 0.00291 0.00310 0.00351 0.00583 Eigenvalues --- 0.00753 0.00846 0.00984 0.01272 0.01612 Eigenvalues --- 0.01714 0.01826 0.01934 0.02010 0.02044 Eigenvalues --- 0.02074 0.02109 0.02122 0.02129 0.02153 Eigenvalues --- 0.02174 0.02187 0.02208 0.02218 0.02228 Eigenvalues --- 0.02236 0.02245 0.02260 0.02285 0.02420 Eigenvalues --- 0.02446 0.02533 0.03660 0.04574 0.04680 Eigenvalues --- 0.04926 0.05155 0.05390 0.05514 0.05594 Eigenvalues --- 0.05629 0.05976 0.06674 0.06998 0.07403 Eigenvalues --- 0.08345 0.08603 0.08799 0.09477 0.12467 Eigenvalues --- 0.14563 0.15224 0.15650 0.15786 0.15938 Eigenvalues --- 0.15993 0.15997 0.16002 0.16013 0.16035 Eigenvalues --- 0.16063 0.16075 0.16137 0.16524 0.18266 Eigenvalues --- 0.18978 0.19581 0.20236 0.22037 0.22248 Eigenvalues --- 0.22792 0.22896 0.23460 0.23799 0.23879 Eigenvalues --- 0.24322 0.24584 0.24960 0.24983 0.25219 Eigenvalues --- 0.25437 0.25632 0.25904 0.26271 0.27512 Eigenvalues --- 0.29427 0.29713 0.30587 0.31088 0.32761 Eigenvalues --- 0.33552 0.33605 0.34466 0.34518 0.34545 Eigenvalues --- 0.34665 0.34902 0.35144 0.35275 0.35394 Eigenvalues --- 0.35430 0.35472 0.35498 0.35520 0.35688 Eigenvalues --- 0.35807 0.35960 0.36437 0.36882 0.38310 Eigenvalues --- 0.39082 0.41125 0.41567 0.42078 0.42332 Eigenvalues --- 0.43328 0.45177 0.45336 0.46011 0.46163 Eigenvalues --- 0.46400 0.46706 0.46922 0.47127 0.47688 Eigenvalues --- 0.48000 0.48724 0.49546 0.50787 0.52041 Eigenvalues --- 0.52759 0.53491 0.54430 0.55549 0.58376 Eigenvalues --- 0.62760 0.66295 1.23638 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-6.62135047D-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= 1.75450366D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 0.00000 0.00000 0.00000 0.00000 3.29256 R2 3.23582 0.00000 0.00000 0.00000 0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 -0.00000 0.00000 -0.00000 -0.00000 2.56777 R8 2.54971 0.00000 0.00000 0.00000 0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 -0.00000 0.00000 -0.00000 -0.00000 2.50723 R11 2.56871 -0.00000 0.00000 -0.00000 -0.00000 2.56871 R12 2.50065 0.00000 0.00000 0.00000 0.00000 2.50065 R13 2.47044 -0.00000 0.00000 -0.00000 -0.00000 2.47044 R14 2.60591 -0.00000 0.00000 -0.00000 -0.00000 2.60591 R15 2.20966 -0.00000 0.00000 -0.00000 -0.00000 2.20966 R16 2.04374 -0.00000 0.00000 -0.00000 -0.00000 2.04374 R17 2.04434 0.00000 0.00000 0.00000 0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 0.00000 0.00000 0.00000 0.00000 2.06332 R20 2.06459 -0.00000 0.00000 -0.00000 -0.00000 2.06459 R21 2.95500 0.00000 0.00000 -0.00000 -0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 0.00000 0.00000 2.88752 R24 2.83522 0.00000 0.00000 0.00000 0.00000 2.83522 R25 2.06824 0.00000 0.00000 0.00000 0.00000 2.06824 R26 2.06464 -0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 0.00000 0.00000 0.00000 0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 0.00000 0.00000 0.00000 0.00000 2.59909 R30 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 R31 2.76582 0.00000 0.00000 0.00000 0.00000 2.76582 R32 2.69037 -0.00000 0.00000 -0.00000 -0.00000 2.69037 R33 2.65378 0.00000 0.00000 0.00000 0.00000 2.65378 R34 2.65254 0.00000 0.00000 0.00000 0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 0.00000 0.00000 0.00000 0.00000 2.05113 R37 2.65429 -0.00000 0.00000 -0.00000 -0.00000 2.65429 R38 2.04974 -0.00000 0.00000 -0.00000 -0.00000 2.04974 R39 2.65179 -0.00000 0.00000 -0.00000 -0.00000 2.65178 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 -0.00000 0.00000 -0.00000 -0.00000 2.05000 R42 2.04946 0.00000 0.00000 0.00000 0.00000 2.04946 R43 2.63756 0.00000 0.00000 0.00000 0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 0.00000 0.00000 0.00000 0.00000 2.62037 R46 2.04573 0.00000 0.00000 0.00000 0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 -0.00000 0.00000 -0.00000 -0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 -0.00000 0.00000 -0.00000 -0.00000 2.61751 R51 2.04838 -0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 -0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 0.00000 0.00000 0.00000 0.00000 2.12320 A5 2.23844 0.00000 0.00000 -0.00000 -0.00000 2.23844 A6 1.77504 0.00000 0.00000 0.00000 0.00000 1.77504 A7 1.77904 -0.00000 0.00000 -0.00000 -0.00000 1.77904 A8 1.95394 -0.00000 0.00000 -0.00000 -0.00000 1.95394 A9 2.02289 0.00000 0.00000 0.00000 0.00000 2.02289 A10 2.11359 0.00000 0.00000 0.00000 0.00000 2.11359 A11 2.14666 -0.00000 0.00000 -0.00000 -0.00000 2.14666 A12 1.93241 -0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 0.00000 0.00000 0.00000 0.00000 2.21485 A15 1.96941 -0.00000 0.00000 -0.00000 -0.00000 1.96941 A16 1.87578 0.00000 0.00000 0.00000 0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90466 A20 1.89114 -0.00000 0.00000 0.00000 0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 -0.00000 -0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 -0.00000 -0.00000 1.92785 A26 1.92653 -0.00000 0.00000 0.00000 0.00000 1.92653 A27 1.94066 0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 -0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 0.00000 0.00000 0.00000 0.00000 1.87955 A30 1.92358 0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 -0.00000 0.00000 -0.00000 -0.00000 1.90464 A32 1.88903 0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 -0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88871 A39 1.98740 0.00000 0.00000 0.00000 0.00000 1.98740 A40 2.14140 0.00000 0.00000 -0.00000 -0.00000 2.14140 A41 2.15438 -0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A43 2.10165 0.00000 0.00000 0.00000 0.00000 2.10165 A44 2.24926 0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 0.00000 0.00000 0.00000 0.00000 1.99132 A46 2.08863 -0.00000 0.00000 -0.00000 -0.00000 2.08863 A47 2.20321 -0.00000 0.00000 -0.00000 -0.00000 2.20321 A48 2.11563 0.00000 0.00000 0.00000 0.00000 2.11563 A49 2.09694 0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A51 2.11125 -0.00000 0.00000 -0.00000 -0.00000 2.11125 A52 2.09707 -0.00000 0.00000 -0.00000 -0.00000 2.09707 A53 2.07481 0.00000 0.00000 0.00000 0.00000 2.07481 A54 2.09226 0.00000 0.00000 0.00000 0.00000 2.09226 A55 2.10011 -0.00000 0.00000 -0.00000 -0.00000 2.10011 A56 2.09081 0.00000 0.00000 0.00000 0.00000 2.09081 A57 2.09633 -0.00000 0.00000 -0.00000 -0.00000 2.09633 A58 2.09779 -0.00000 0.00000 -0.00000 -0.00000 2.09779 A59 2.08906 0.00000 0.00000 0.00000 0.00000 2.08906 A60 2.09248 0.00000 0.00000 0.00000 0.00000 2.09248 A61 2.09064 0.00000 0.00000 0.00000 0.00000 2.09064 A62 2.10007 -0.00000 0.00000 -0.00000 -0.00000 2.10007 A63 2.11069 -0.00000 0.00000 -0.00000 -0.00000 2.11069 A64 2.08067 -0.00000 0.00000 -0.00000 -0.00000 2.08067 A65 2.09180 0.00000 0.00000 0.00000 0.00000 2.09180 A66 2.10598 -0.00000 0.00000 -0.00000 -0.00000 2.10598 A67 2.13520 0.00000 0.00000 0.00000 0.00000 2.13520 A68 2.04177 -0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 -0.00000 0.00000 -0.00000 -0.00000 2.06908 A73 2.07485 0.00000 0.00000 0.00000 0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10117 -0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 0.00000 0.00000 0.00000 0.00000 2.12017 A78 2.07989 0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 -0.00000 0.00000 -0.00000 -0.00000 2.12008 A80 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 -0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 0.00000 0.00000 0.00000 0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14177 -0.00000 0.00000 -0.00000 -0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 -0.00000 -0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 -0.00000 -0.00000 -2.95885 D8 0.01022 -0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 0.00000 0.00000 -0.01255 D11 -3.13623 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0.00000 -0.00000 -0.00000 -1.02364 D48 0.02179 0.00000 0.00000 -0.00000 -0.00000 0.02179 D49 -3.09559 -0.00000 0.00000 -0.00000 -0.00000 -3.09559 D50 2.10546 -0.00000 0.00000 -0.00000 -0.00000 2.10546 D51 -1.01192 -0.00000 0.00000 -0.00000 -0.00000 -1.01192 D52 -2.07331 -0.00000 0.00000 -0.00000 -0.00000 -2.07331 D53 1.09249 -0.00000 0.00000 -0.00000 -0.00000 1.09249 D54 1.02183 -0.00000 0.00000 0.00000 0.00000 1.02183 D55 3.11825 -0.00000 0.00000 0.00000 0.00000 3.11825 D56 -1.07084 -0.00000 0.00000 0.00000 0.00000 -1.07084 D57 -1.11843 0.00000 0.00000 0.00000 0.00000 -1.11843 D58 0.97799 0.00000 0.00000 0.00000 0.00000 0.97799 D59 3.07208 0.00000 0.00000 0.00000 0.00000 3.07208 D60 3.09262 0.00000 0.00000 0.00000 0.00000 3.09262 D61 -1.09415 0.00000 0.00000 0.00000 0.00000 -1.09415 D62 0.99994 0.00000 0.00000 0.00000 0.00000 0.99994 D63 2.28001 -0.00000 0.00000 -0.00000 -0.00000 2.28001 D64 -0.86683 0.00000 0.00000 0.00000 0.00000 -0.86683 D65 -1.85375 0.00000 0.00000 -0.00000 -0.00000 -1.85375 D66 1.28259 0.00000 0.00000 0.00000 0.00000 1.28259 D67 0.22791 -0.00000 0.00000 -0.00000 -0.00000 0.22791 D68 -2.91894 0.00000 0.00000 0.00000 0.00000 -2.91894 D69 -0.00858 0.00000 0.00000 0.00000 0.00000 -0.00858 D70 3.14066 -0.00000 0.00000 -0.00000 -0.00000 3.14066 D71 3.11602 0.00000 0.00000 0.00000 0.00000 3.11602 D72 -0.01792 -0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00586 -0.00000 0.00000 -0.00000 -0.00000 3.00586 D74 -0.13586 -0.00000 0.00000 -0.00000 -0.00000 -0.13586 D75 -0.14378 0.00000 0.00000 -0.00000 -0.00000 -0.14378 D76 2.99769 0.00000 0.00000 -0.00000 -0.00000 2.99769 D77 3.13736 0.00000 0.00000 0.00000 0.00000 3.13736 D78 -0.01554 0.00000 0.00000 -0.00000 -0.00000 -0.01554 D79 -0.00411 0.00000 0.00000 0.00000 0.00000 -0.00411 D80 3.12617 -0.00000 0.00000 -0.00000 -0.00000 3.12617 D81 -3.13873 -0.00000 0.00000 -0.00000 -0.00000 -3.13873 D82 -0.00323 -0.00000 0.00000 -0.00000 -0.00000 -0.00323 D83 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D84 3.13824 -0.00000 0.00000 -0.00000 -0.00000 3.13824 D85 0.00274 -0.00000 0.00000 -0.00000 -0.00000 0.00274 D86 3.13903 -0.00000 0.00000 -0.00000 -0.00000 3.13903 D87 -3.12768 0.00000 0.00000 0.00000 0.00000 -3.12768 D88 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D89 3.13980 -0.00000 0.00000 -0.00000 -0.00000 3.13980 D90 0.00005 -0.00000 0.00000 0.00000 0.00000 0.00005 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13626 0.00000 0.00000 0.00000 0.00000 -3.13626 D93 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D94 0.00237 0.00000 0.00000 0.00000 0.00000 0.00237 D95 -0.00140 0.00000 0.00000 0.00000 0.00000 -0.00140 D96 -3.14106 0.00000 0.00000 0.00000 0.00000 -3.14106 D97 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D99 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D100 0.00416 -0.00000 0.00000 0.00000 0.00000 0.00416 D101 -3.12453 0.00000 0.00000 0.00000 0.00000 -3.12453 D102 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D103 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 -0.00000 0.00000 -0.00000 -0.00000 0.00851 D106 3.12405 -0.00000 0.00000 -0.00000 -0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 0.00000 0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 0.00000 0.00000 0.00583 D109 -3.14113 -0.00000 0.00000 -0.00000 -0.00000 -3.14113 D110 0.00123 -0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 0.00000 0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 0.00000 0.00000 -0.00400 D118 3.13242 0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 -0.00000 -0.00000 3.11500 D122 -0.00086 0.00000 0.00000 -0.00000 -0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000004 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-4.356829D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7423 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7123 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3605 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3481 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4104 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9743 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3588 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3492 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4461 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3268 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3593 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3233 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3073 -DE/DX = 0.0 ! ! R14 R(8,18) 1.379 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1693 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5516 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0919 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0925 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5637 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5194 -DE/DX = 0.0 ! ! R23 R(14,15) 1.528 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5003 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0945 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0926 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0922 -DE/DX = 0.0 ! ! R28 R(15,48) 1.093 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3754 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4636 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4237 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4043 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4037 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3834 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0854 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4046 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4033 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3848 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0845 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3952 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3866 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3909 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0837 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3851 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3771 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2468 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7404 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6505 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.253 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7021 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9313 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9526 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.903 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.0998 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9946 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7188 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3707 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9014 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8387 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.4745 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.1333 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7798 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1287 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3545 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7943 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3732 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8548 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.9661 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4574 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3819 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1915 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.2954 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6901 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2131 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1276 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2336 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3286 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7068 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6656 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.498 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3476 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2154 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8694 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6931 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4369 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7042 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4155 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8733 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0944 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6695 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2347 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2164 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1457 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6378 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9658 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1531 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.878 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8776 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3272 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7946 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.111 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1947 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6943 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8903 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7846 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.325 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9339 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2137 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8515 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6639 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3377 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9848 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8776 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7413 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.381 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5496 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8801 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5702 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1344 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.388 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4771 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1691 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4718 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3584 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.9994 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7219 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2626 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9827 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.01 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0148 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.74 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2663 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8551 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.6576 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.4831 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.5294 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5856 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2656 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7188 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6929 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8654 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1605 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -76.9259 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.6509 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.8763 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.4922 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -26.9309 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.7055 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2918 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1356 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1158 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.5312 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4933 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4098 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2932 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9839 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5097 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8974 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.281 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.7266 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.31 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.1678 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.1755 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.2411 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -49.9519 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 71.0404 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.5429 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.0427 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.5376 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.5504 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.6802 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.0999 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.8122 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.8572 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.5625 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.6505 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.2487 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.3641 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.634 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -57.9789 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.7921 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.5951 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.5467 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6627 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3549 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.0811 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0349 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0173 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.1939 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.6901 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2924 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.6352 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.6659 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.2122 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4867 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0581 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.243 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4918 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9467 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.535 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0265 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.223 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.784 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.2378 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.7552 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7574 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.8906 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2357 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.1163 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.8362 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1852 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.157 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.808 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1573 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8532 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.2028 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4932 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8973 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0029 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1998 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6947 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9746 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.1361 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0802 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9696 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0014 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6502 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8873 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2385 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0226 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8318 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3378 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5166 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4876 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.995 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1734 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.334 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9736 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0706 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1729 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7829 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7345 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0057 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2211 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9614 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2289 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4742 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9662 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.263 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4761 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0492 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2334 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7588 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890926 8.120045 6.735565 2 9 0 -1.792285 10.948072 2.995955 3 9 0 2.395536 9.331943 -0.055779 4 8 0 1.184360 8.321255 4.471354 5 7 0 1.088258 11.290217 4.951495 6 7 0 2.380361 11.058409 5.302335 7 7 0 2.202668 12.983970 4.100520 8 7 0 -0.465263 7.306578 6.529041 9 7 0 3.545366 3.962394 12.095253 10 6 0 2.996084 12.105582 4.768821 11 6 0 1.008415 12.429728 4.233439 12 6 0 0.044445 10.326071 5.219838 13 6 0 0.057023 9.133085 4.227819 14 6 0 -1.258195 8.307036 4.409634 15 6 0 -1.273054 7.083617 3.494301 16 6 0 -1.414260 7.885437 5.841030 17 6 0 -2.157945 7.390890 8.100524 18 6 0 -0.863407 7.021896 7.818244 19 6 0 2.793422 4.484330 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238778 6.213865 10.098965 22 6 0 0.646698 5.595317 10.963373 23 6 0 1.877531 5.119694 10.482013 24 6 0 2.200563 5.275788 9.125386 25 6 0 1.305188 5.895240 8.269615 26 6 0 0.174640 9.632801 2.797733 27 6 0 1.247083 9.243677 1.993660 28 6 0 1.349123 9.725638 0.697484 29 6 0 0.418743 10.595249 0.149051 30 6 0 -0.651656 10.995789 0.941801 31 6 0 -0.751198 10.512506 2.236060 32 1 0 4.063578 12.240961 4.877301 33 1 0 0.069794 12.810144 3.853170 34 1 0 1.018968 7.872686 5.320254 35 1 0 -2.098631 8.958667 4.150989 36 1 0 -2.715098 7.262424 9.017291 37 1 0 -1.179704 6.586954 10.490856 38 1 0 0.397447 5.479962 12.012701 39 1 0 3.150565 4.908556 8.751944 40 1 0 1.553070 6.010466 7.220103 41 1 0 1.996149 8.568483 2.387282 42 1 0 0.533566 10.950596 -0.868306 43 1 0 -1.405623 11.680480 0.570737 44 1 0 -0.909612 10.855330 5.177141 45 1 0 0.183260 9.948507 6.235616 46 1 0 -0.412622 6.443315 3.702535 47 1 0 -2.183884 6.499849 3.644637 48 1 0 -1.230625 7.386447 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815540 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666379 4.235255 4.794097 0.000000 5 N 5.391363 3.498389 5.533227 3.009070 0.000000 6 N 6.202790 4.768914 5.629414 3.100477 1.358807 7 N 7.519702 4.617856 5.536183 4.787000 2.198833 8 N 2.566754 5.244441 7.459633 2.825757 4.557571 9 N 9.350839 12.652567 13.334232 9.093836 10.524621 10 C 7.376277 5.235586 5.597365 4.206180 2.082784 11 C 6.327627 3.401558 5.469714 4.119115 1.349246 12 C 3.972453 2.950613 5.860722 2.424649 1.446074 13 C 4.000681 2.869078 4.884403 1.410413 2.498073 14 C 2.847934 3.042830 5.860042 2.443377 3.833905 15 C 3.767955 3.930898 5.578224 2.919806 5.039314 16 C 1.742348 4.197272 7.167934 2.969643 4.318147 17 C 1.712320 6.232485 9.540814 5.020702 5.971512 18 C 2.547344 6.287460 8.829341 4.133202 5.499620 19 C 8.184517 11.527954 12.415799 8.054178 9.507605 20 C 3.979976 7.575141 9.565448 4.821160 6.289245 21 C 4.688270 8.676338 10.944443 6.175469 7.350294 22 C 6.063283 9.903554 11.766160 7.061596 8.292741 23 C 6.765808 10.172443 11.360300 6.845327 8.323757 24 C 6.302722 9.256758 10.039133 5.653986 7.404860 25 C 4.991036 7.933281 9.072595 4.508541 6.337410 26 C 5.214657 2.374453 3.628419 2.353868 2.867127 27 C 6.393068 3.625923 2.350944 2.644572 3.600324 28 C 7.550786 4.079922 1.348103 4.030079 4.540106 29 C 7.775777 3.621877 2.354912 4.943634 4.898438 30 C 6.844847 2.350077 3.612330 4.793937 4.380826 31 C 5.527010 1.360522 4.067947 3.680286 3.370759 32 H 8.294590 6.285074 5.964899 4.880449 3.124412 33 H 6.250687 2.769380 5.725979 4.666318 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438066 35 H 2.830380 2.320708 6.167152 3.359607 4.029044 36 H 2.443911 7.119836 10.617065 6.082141 6.871632 37 H 4.402370 8.692994 11.469473 6.695596 7.612415 38 H 6.755116 10.770183 12.824910 8.097165 9.170436 39 H 7.132956 9.697367 9.884958 5.816866 7.708575 40 H 4.943097 7.308542 8.042413 3.609891 5.765276 41 H 6.556841 4.514993 2.590546 2.250217 3.848024 42 H 8.806703 4.510223 2.597531 5.987398 5.856032 43 H 7.272408 2.562735 4.511868 5.762570 5.055965 44 H 3.719687 2.354843 6.374022 3.362200 2.057067 45 H 3.611626 3.923941 6.697459 2.600533 2.065955 46 H 4.260597 4.763986 5.509523 2.582266 5.225419 47 H 3.560727 4.512297 6.533369 3.917403 5.946630 48 H 4.658809 3.647504 4.815333 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866068 6.726689 0.000000 9 N 9.892138 12.128785 7.632262 0.000000 10 C 1.326771 1.359301 6.173308 10.967672 0.000000 11 C 2.214789 1.323288 5.804152 11.829624 2.083874 12 C 2.449415 3.602114 3.330338 10.001209 3.475953 13 C 3.203023 4.410137 2.984046 10.039975 4.215032 14 C 4.648233 5.826392 2.474175 10.050814 5.714618 15 C 5.693453 6.874759 3.148314 10.340966 6.713424 16 C 4.975650 6.488958 1.307299 8.894012 6.197611 17 C 6.471227 8.142328 2.311242 7.761457 7.739029 18 C 5.757193 7.666069 1.378988 6.862262 7.073791 19 C 8.954162 11.198386 6.480441 1.169301 10.083100 20 C 6.252315 8.352128 2.458021 5.398700 7.561372 21 C 7.303229 9.368902 3.740277 4.834670 8.578292 22 C 8.055949 10.203528 4.881411 3.514238 9.288468 23 C 7.896216 10.132916 5.088922 2.592983 9.093643 24 C 6.934461 9.201378 4.239309 3.514770 8.139938 25 C 6.051369 8.272661 2.855866 4.836300 7.326871 26 C 3.629132 4.128012 4.443360 11.399964 4.237968 27 C 3.940165 4.397930 5.220551 11.628251 4.353277 28 C 4.903508 4.788102 6.568935 12.959460 4.995238 29 C 5.533426 4.949998 7.231949 14.017214 5.501460 30 C 5.311432 4.698674 6.697930 13.837743 5.402197 31 C 4.416641 4.278980 5.365577 12.592383 4.795298 32 H 2.100548 2.149055 6.898317 10.995547 1.081499 33 H 3.241508 2.154194 6.142948 12.581503 3.146108 34 H 3.464468 5.386475 1.996143 8.220321 4.704303 35 H 5.078965 5.891246 3.324518 10.951199 6.020042 36 H 7.360306 9.005284 3.354861 7.717348 8.609487 37 H 7.719374 9.653945 4.089531 5.638146 8.979652 38 H 8.948744 11.053124 5.843913 3.495601 10.155074 39 H 7.093216 9.367314 4.875040 3.496971 8.227169 40 H 5.462964 7.667042 2.496226 5.650746 6.726181 41 H 3.852906 4.740712 4.980474 10.856373 4.379801 42 H 6.441979 5.622254 8.306459 15.031958 6.259008 43 H 6.091688 5.213273 7.450951 14.727376 6.097511 44 H 3.298612 3.921289 3.823444 10.734043 4.121203 45 H 2.632518 4.225006 2.736142 9.026221 3.836200 46 H 5.626652 7.055374 2.955864 9.605122 6.694588 47 H 6.660388 7.841778 3.453151 10.520261 7.714926 48 H 5.889602 6.772061 4.155996 11.298823 6.748027 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431186 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394839 2.910394 2.514707 1.500332 2.483947 17 C 7.097187 4.665207 4.789485 3.907882 4.700504 18 C 6.752718 4.300405 4.265615 3.664160 4.343743 19 C 10.826466 8.915057 8.948508 8.913051 9.234822 20 C 7.606429 5.292346 5.288230 4.924285 5.460380 21 C 8.636946 6.387201 6.563512 6.147281 6.741497 22 C 9.598544 7.465316 7.630938 7.343946 7.854141 23 C 9.655912 7.626077 7.650914 7.540935 7.912730 24 C 8.748213 6.738510 6.592395 6.587093 6.858818 25 C 7.686243 5.524752 5.327070 5.223710 5.555466 26 C 3.252574 2.522731 1.519439 2.531580 3.013198 27 C 3.901858 3.609174 2.533759 3.604253 3.642646 28 C 4.464433 4.744934 3.805773 4.752957 4.655993 29 C 4.516110 5.091703 4.348001 5.118653 5.136578 30 C 3.955617 4.385736 3.843151 4.429803 4.712375 31 C 3.280473 3.093661 2.554041 3.137765 3.689550 32 H 3.127972 4.465151 5.112064 6.634437 7.549207 33 H 1.081818 2.835320 3.696118 4.727704 5.892803 34 H 4.684860 2.641757 1.925450 2.490655 3.034815 35 H 4.659270 2.757718 2.164063 1.094464 2.151424 36 H 7.965602 5.605502 5.841495 4.944116 5.710944 37 H 8.836354 6.577475 6.872984 6.320293 7.014783 38 H 10.449375 8.351788 8.606136 8.278896 8.827537 39 H 9.031818 7.174485 6.919852 7.059921 7.207087 40 H 7.100968 4.990137 4.576316 4.590881 4.797941 41 H 4.392394 3.862854 2.732500 3.840445 3.757394 42 H 5.333021 6.139607 5.431476 6.168911 6.103256 43 H 4.450206 5.054825 4.690714 5.112630 5.449399 44 H 2.654832 1.091861 2.191284 2.684098 4.146065 45 H 3.293334 1.092533 2.170737 2.847180 4.224128 46 H 6.175626 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211820 5.753252 10.334796 6.777229 27 C 4.871326 7.233312 6.581509 10.626099 7.424088 28 C 6.121984 8.517956 7.931629 11.975369 8.805235 29 C 6.565181 8.951712 8.557411 12.993809 9.577492 30 C 5.853059 8.155459 7.944945 12.765802 9.093028 31 C 4.509651 6.790828 6.584659 11.501692 7.752115 32 H 7.064423 8.521719 7.756480 10.193286 8.079529 33 H 5.514231 7.236791 7.077888 11.541427 8.081074 34 H 2.488367 4.249094 3.241472 7.155451 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631412 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897611 6.990265 42 H 7.629182 10.017766 9.635475 14.022761 10.651788 43 H 6.494491 8.698520 8.632657 13.637800 9.852162 44 H 3.084750 4.701792 4.655403 9.624154 5.808401 45 H 2.638944 3.937071 3.487876 7.937746 4.365934 46 H 2.766976 4.825594 4.180554 8.536400 5.059803 47 H 2.708564 4.544177 4.408536 9.406413 5.572400 48 H 3.437494 5.731137 5.398194 10.209325 6.506418 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072671 9.121502 9.072823 7.945258 6.722276 27 C 8.779721 9.701894 9.458162 8.216738 7.113580 28 C 10.160798 11.087896 10.827324 9.568472 8.485933 29 C 10.891723 11.916411 11.784730 10.585185 9.424406 30 C 10.338806 11.457868 11.486554 10.383864 9.140115 31 C 8.975865 10.114290 10.197469 9.143245 7.870938 32 H 9.061012 9.637424 9.322234 8.368435 7.706147 33 H 9.089338 10.146011 10.312734 9.439436 8.297414 34 H 5.212455 6.096703 5.912685 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799595 7.502378 6.498115 42 H 11.971389 12.987704 12.831032 11.612760 10.471563 43 H 11.046833 12.216715 12.331115 11.278594 10.004510 44 H 6.798350 7.973100 8.295019 7.509535 6.250699 45 H 5.389910 6.443348 6.649803 5.852742 4.671708 46 H 6.402905 7.386545 7.277232 6.131817 4.910141 47 H 6.747115 7.899004 8.071531 7.124627 5.824912 48 H 7.806619 8.904872 8.910323 7.801072 6.525432 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393996 1.385128 32 H 5.123567 5.023121 5.582650 6.192700 6.266742 33 H 3.349694 4.190880 4.594476 4.329898 3.505488 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730114 3.991127 4.939833 5.003107 4.067246 36 H 7.256182 8.303952 9.581466 9.978695 9.132871 37 H 8.384246 9.227665 10.590394 11.205998 10.530960 38 H 10.109962 10.736321 12.122936 12.919473 12.413291 39 H 8.162552 8.251722 9.556349 10.668228 10.607056 40 H 5.880369 6.153291 7.509238 8.503335 8.314526 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886479 4.169329 5.142510 5.207096 4.245512 45 H 3.452359 4.429751 5.663904 6.125357 5.460619 46 H 3.366952 3.676534 4.786201 5.527836 5.329522 47 H 4.011891 4.693170 5.619036 5.980392 5.465027 48 H 2.673081 3.129211 3.896204 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757237 0.000000 33 H 2.927150 4.162106 0.000000 34 H 4.428814 5.343003 5.237533 0.000000 35 H 2.810150 7.019530 4.429970 3.502279 0.000000 36 H 7.772067 9.374209 8.074711 5.289967 5.190198 37 H 9.150696 9.537915 9.184128 5.763887 6.831059 38 H 11.055703 10.491213 10.973461 7.134442 8.951999 39 H 9.438472 8.343298 9.794092 5.010616 8.070083 40 H 7.100613 7.114102 7.731233 2.713403 5.607697 41 H 3.368978 4.895053 4.883785 3.168807 4.475503 42 H 3.388161 6.865713 5.095620 6.928739 6.007459 43 H 2.136758 6.983752 3.771917 6.552545 4.550465 44 H 2.965228 5.171315 2.556058 3.554725 2.462536 45 H 4.145811 4.707147 3.725303 2.417711 3.245378 46 H 4.338606 7.418163 6.386856 2.590284 3.061165 47 H 4.487549 8.573832 6.703907 3.866605 2.511860 48 H 3.169497 7.583629 5.752458 3.683031 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926389 10.234427 7.432137 5.485976 42 H 11.039993 12.288500 13.995238 11.657793 9.532399 43 H 9.621757 11.153646 13.138341 11.556381 9.225887 44 H 5.560171 6.821111 8.793626 8.039178 5.806135 45 H 4.832519 5.591492 7.306742 6.366939 4.284130 46 H 5.849698 6.833034 8.404946 6.367757 4.052727 47 H 5.452441 6.920020 8.816344 7.554676 5.195024 48 H 6.739084 8.085733 9.890802 8.069292 5.696031 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632108 6.216049 4.705938 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471082 6.488716 6.182403 4.678391 4.365541 47 H 4.830410 6.896400 6.074001 4.789838 4.920344 48 H 3.436946 5.176187 4.688481 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417645 0.0696917 0.0646157 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59068 -24.54360 -24.53193 -18.99225 -14.28323 Alpha occ. eigenvalues -- -14.21743 -14.21235 -14.19756 -14.18767 -10.15740 Alpha occ. eigenvalues -- -10.15431 -10.15293 -10.14596 -10.12988 -10.12083 Alpha occ. eigenvalues -- -10.11836 -10.11471 -10.11364 -10.10988 -10.10786 Alpha occ. eigenvalues -- -10.10276 -10.09941 -10.09443 -10.09397 -10.09347 Alpha occ. eigenvalues -- -10.08727 -10.08572 -10.08435 -10.08330 -10.07992 Alpha occ. eigenvalues -- -10.06451 -7.94479 -5.85624 -5.85206 -5.84822 Alpha occ. eigenvalues -- -1.21375 -1.20537 -1.04615 -1.01412 -0.95027 Alpha occ. eigenvalues -- -0.87696 -0.87348 -0.84627 -0.84531 -0.81451 Alpha occ. eigenvalues -- -0.79581 -0.78326 -0.77014 -0.74670 -0.73612 Alpha occ. eigenvalues -- -0.72603 -0.70918 -0.70091 -0.64280 -0.63240 Alpha occ. eigenvalues -- -0.61421 -0.59961 -0.59622 -0.59047 -0.57422 Alpha occ. eigenvalues -- -0.56214 -0.55872 -0.53081 -0.52729 -0.51052 Alpha occ. eigenvalues -- -0.50511 -0.50001 -0.49055 -0.48192 -0.46731 Alpha occ. eigenvalues -- -0.45577 -0.44813 -0.43963 -0.43729 -0.42997 Alpha occ. eigenvalues -- -0.42763 -0.42159 -0.41790 -0.41124 -0.40575 Alpha occ. eigenvalues -- -0.40446 -0.40285 -0.39718 -0.39318 -0.38956 Alpha occ. eigenvalues -- -0.38107 -0.37871 -0.37656 -0.37262 -0.35455 Alpha occ. eigenvalues -- -0.35142 -0.34909 -0.34395 -0.33806 -0.33519 Alpha occ. eigenvalues -- -0.33041 -0.32856 -0.32611 -0.31585 -0.31212 Alpha occ. eigenvalues -- -0.30788 -0.30364 -0.28495 -0.27624 -0.26805 Alpha occ. eigenvalues -- -0.26362 -0.25955 -0.25421 -0.25156 -0.24866 Alpha occ. eigenvalues -- -0.23556 -0.22260 -0.21600 Alpha virt. eigenvalues -- -0.09116 -0.06264 -0.04791 -0.04368 -0.02836 Alpha virt. eigenvalues -- -0.02355 -0.01244 0.00059 0.00084 0.01899 Alpha virt. eigenvalues -- 0.05912 0.06776 0.07302 0.08319 0.08956 Alpha virt. eigenvalues -- 0.09686 0.10583 0.11135 0.11306 0.11707 Alpha virt. eigenvalues -- 0.12647 0.12730 0.13032 0.13946 0.14544 Alpha virt. eigenvalues -- 0.14799 0.14987 0.15343 0.15910 0.16084 Alpha virt. eigenvalues -- 0.17030 0.17237 0.17513 0.18424 0.19396 Alpha virt. eigenvalues -- 0.20367 0.20390 0.20906 0.21477 0.22015 Alpha virt. eigenvalues -- 0.22978 0.23853 0.24642 0.24920 0.25864 Alpha virt. eigenvalues -- 0.26678 0.28135 0.28477 0.28592 0.30388 Alpha virt. eigenvalues -- 0.31145 0.31298 0.32166 0.33361 0.34564 Alpha virt. eigenvalues -- 0.36231 0.36930 0.38058 0.38263 0.39068 Alpha virt. eigenvalues -- 0.40482 0.41900 0.43554 0.43721 0.46766 Alpha virt. eigenvalues -- 0.47347 0.48212 0.49000 0.49546 0.50189 Alpha virt. eigenvalues -- 0.50224 0.51016 0.51660 0.51988 0.52851 Alpha virt. eigenvalues -- 0.53285 0.53828 0.54040 0.54528 0.54915 Alpha virt. eigenvalues -- 0.55370 0.55894 0.55952 0.56510 0.57044 Alpha virt. eigenvalues -- 0.57314 0.57594 0.58147 0.58323 0.58668 Alpha virt. eigenvalues -- 0.58994 0.59369 0.60104 0.60575 0.60898 Alpha virt. eigenvalues -- 0.61667 0.61819 0.62926 0.63818 0.64032 Alpha virt. eigenvalues -- 0.64286 0.64812 0.64966 0.65653 0.67562 Alpha virt. eigenvalues -- 0.67869 0.68388 0.69266 0.69903 0.70891 Alpha virt. eigenvalues -- 0.71326 0.71857 0.73016 0.73859 0.74259 Alpha virt. eigenvalues -- 0.75090 0.75466 0.76210 0.76377 0.77156 Alpha virt. eigenvalues -- 0.77356 0.77926 0.78264 0.78653 0.79537 Alpha virt. eigenvalues -- 0.79755 0.79980 0.80275 0.80637 0.81555 Alpha virt. eigenvalues -- 0.82371 0.82597 0.83062 0.83855 0.84287 Alpha virt. eigenvalues -- 0.84465 0.84810 0.85177 0.86162 0.86517 Alpha virt. eigenvalues -- 0.86835 0.87366 0.87670 0.87924 0.89051 Alpha virt. eigenvalues -- 0.90828 0.91296 0.92018 0.92786 0.93442 Alpha virt. eigenvalues -- 0.93895 0.94801 0.95205 0.96636 0.98022 Alpha virt. eigenvalues -- 0.98781 0.99121 1.00276 1.01125 1.01572 Alpha virt. eigenvalues -- 1.02584 1.03983 1.04378 1.06464 1.09015 Alpha virt. eigenvalues -- 1.09604 1.10118 1.11223 1.11758 1.12330 Alpha virt. eigenvalues -- 1.13250 1.13658 1.15844 1.16476 1.17700 Alpha virt. eigenvalues -- 1.18141 1.18425 1.19554 1.19840 1.20430 Alpha virt. eigenvalues -- 1.21134 1.22015 1.23943 1.25171 1.25656 Alpha virt. eigenvalues -- 1.26317 1.27624 1.27855 1.29041 1.29808 Alpha virt. eigenvalues -- 1.30386 1.31729 1.32036 1.33114 1.33250 Alpha virt. eigenvalues -- 1.33673 1.33774 1.34280 1.34986 1.35186 Alpha virt. eigenvalues -- 1.36101 1.37340 1.37671 1.38815 1.39267 Alpha virt. eigenvalues -- 1.41059 1.41490 1.43124 1.43621 1.45531 Alpha virt. eigenvalues -- 1.45886 1.46438 1.47231 1.48034 1.49044 Alpha virt. eigenvalues -- 1.50636 1.51265 1.51808 1.53747 1.54969 Alpha virt. eigenvalues -- 1.56281 1.57019 1.57943 1.60844 1.61526 Alpha virt. eigenvalues -- 1.62911 1.64179 1.65524 1.66826 1.68237 Alpha virt. eigenvalues -- 1.68948 1.72577 1.72950 1.73537 1.74069 Alpha virt. eigenvalues -- 1.74623 1.75397 1.75859 1.77523 1.77986 Alpha virt. eigenvalues -- 1.78565 1.79400 1.80096 1.81094 1.81298 Alpha virt. eigenvalues -- 1.81724 1.82114 1.82796 1.84344 1.85170 Alpha virt. eigenvalues -- 1.85868 1.86122 1.86400 1.88424 1.88587 Alpha virt. eigenvalues -- 1.90026 1.90317 1.90621 1.91578 1.91673 Alpha virt. eigenvalues -- 1.91858 1.91952 1.92669 1.93409 1.94386 Alpha virt. eigenvalues -- 1.95034 1.95796 1.96173 1.96517 1.97144 Alpha virt. eigenvalues -- 1.97490 1.99812 2.00619 2.01402 2.02862 Alpha virt. eigenvalues -- 2.03719 2.04516 2.04852 2.06166 2.07103 Alpha virt. eigenvalues -- 2.07785 2.08208 2.08431 2.09616 2.10641 Alpha virt. eigenvalues -- 2.10819 2.11241 2.13375 2.14577 2.15131 Alpha virt. eigenvalues -- 2.17520 2.17662 2.20968 2.22202 2.23155 Alpha virt. eigenvalues -- 2.24199 2.24292 2.25212 2.26237 2.26495 Alpha virt. eigenvalues -- 2.27092 2.28219 2.28473 2.29753 2.30101 Alpha virt. eigenvalues -- 2.30416 2.32228 2.32663 2.33380 2.33816 Alpha virt. eigenvalues -- 2.35332 2.36532 2.36627 2.37678 2.38232 Alpha virt. eigenvalues -- 2.39733 2.40150 2.41196 2.41563 2.41689 Alpha virt. eigenvalues -- 2.42506 2.44350 2.45401 2.46747 2.47348 Alpha virt. eigenvalues -- 2.47872 2.49209 2.49831 2.50437 2.52081 Alpha virt. eigenvalues -- 2.52543 2.53553 2.54960 2.55498 2.56565 Alpha virt. eigenvalues -- 2.57007 2.58217 2.58472 2.59796 2.60687 Alpha virt. eigenvalues -- 2.61236 2.61862 2.63168 2.63455 2.63959 Alpha virt. eigenvalues -- 2.66066 2.66334 2.66508 2.67471 2.68102 Alpha virt. eigenvalues -- 2.69228 2.70647 2.71294 2.72229 2.73438 Alpha virt. eigenvalues -- 2.74905 2.75789 2.77136 2.78050 2.79130 Alpha virt. eigenvalues -- 2.80850 2.81980 2.83389 2.83783 2.85138 Alpha virt. eigenvalues -- 2.85549 2.86101 2.87425 2.90032 2.92005 Alpha virt. eigenvalues -- 2.92794 2.94519 2.96118 2.97586 2.98717 Alpha virt. eigenvalues -- 3.01050 3.01620 3.06226 3.07836 3.08984 Alpha virt. eigenvalues -- 3.10451 3.11134 3.11729 3.12766 3.16197 Alpha virt. eigenvalues -- 3.19694 3.22578 3.23416 3.24809 3.26455 Alpha virt. eigenvalues -- 3.30714 3.31010 3.31437 3.34705 3.38038 Alpha virt. eigenvalues -- 3.41041 3.42704 3.44198 3.46504 3.48975 Alpha virt. eigenvalues -- 3.50140 3.51539 3.51978 3.52356 3.54375 Alpha virt. eigenvalues -- 3.57603 3.58233 3.66791 3.81474 3.86244 Alpha virt. eigenvalues -- 3.87430 4.02567 4.12791 4.14181 4.16038 Alpha virt. eigenvalues -- 4.17542 4.18842 4.21356 4.21923 4.22971 Alpha virt. eigenvalues -- 4.26425 4.27303 4.34346 4.35064 4.39406 Alpha virt. eigenvalues -- 4.40873 4.45350 4.49742 4.51174 4.52228 Alpha virt. eigenvalues -- 4.53206 4.57308 4.61243 4.72015 4.73482 Alpha virt. eigenvalues -- 4.76716 4.85914 4.93556 5.00218 5.33387 Alpha virt. eigenvalues -- 5.82639 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.317080 -0.000059 0.000000 -0.000377 -0.000036 -0.000000 2 F -0.000059 9.167365 0.000000 0.000018 -0.001050 -0.000005 3 F 0.000000 0.000000 9.149065 0.000000 -0.000000 0.000000 4 O -0.000377 0.000018 0.000000 8.283045 -0.001878 0.003854 5 N -0.000036 -0.001050 -0.000000 -0.001878 6.743567 0.274295 6 N -0.000000 -0.000005 0.000000 0.003854 0.274295 6.833051 7 N 0.000000 0.000018 -0.000000 0.000000 -0.084147 -0.068692 8 N -0.077469 -0.000000 0.000000 -0.013905 0.000047 -0.000007 9 N -0.000000 0.000000 0.000000 0.000000 0.000000 -0.000000 10 C -0.000000 -0.000001 -0.000000 0.000173 -0.118172 0.454638 11 C -0.000000 -0.000461 -0.000000 -0.000005 0.370220 -0.105787 12 C 0.000445 -0.000736 0.000000 -0.052894 0.243632 -0.048667 13 C 0.001605 -0.000363 -0.000033 0.212554 -0.048104 -0.001499 14 C -0.059477 -0.006193 0.000000 -0.046861 0.003070 0.000069 15 C 0.001437 -0.000005 -0.000000 -0.003976 -0.000084 0.000000 16 C 0.294535 0.000190 -0.000000 -0.007222 0.000109 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0.000000 -0.000000 34 H 0.000000 0.000000 -0.000000 0.000609 -0.000250 -0.000000 35 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000020 0.000000 36 H 0.000531 0.000001 0.000000 -0.000003 0.000000 -0.000000 37 H 0.530225 -0.003769 0.000017 -0.000146 0.000000 -0.000000 38 H -0.003769 0.500390 -0.000136 0.000016 -0.000000 0.000000 39 H 0.000017 -0.000136 0.501090 -0.003744 0.000000 -0.000000 40 H -0.000146 0.000016 -0.003744 0.521813 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.495742 -0.000132 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000132 0.497431 43 H -0.000000 -0.000000 -0.000000 -0.000000 0.000012 -0.004037 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000018 0.000000 45 H -0.000000 0.000000 0.000000 0.000003 -0.000015 0.000000 46 H -0.000000 -0.000000 -0.000000 0.000042 0.000046 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000021 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000204 -0.001130 0.000069 0.001158 -0.000204 2 F -0.000326 0.007473 0.000166 -0.000004 -0.000001 0.000031 3 F -0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003319 -0.003163 0.010603 0.000190 -0.000018 5 N -0.000000 -0.034209 -0.031597 -0.000002 0.000001 0.000000 6 N 0.000000 0.003294 0.001420 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000213 -0.000207 0.000000 0.000000 -0.000000 8 N 0.000000 0.000183 0.001979 0.003820 -0.000063 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000288 -0.000030 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002443 0.003279 -0.000000 0.000000 0.000001 12 C 0.000004 0.376583 0.379417 0.000354 -0.000054 0.000028 13 C -0.000123 -0.033261 -0.034995 -0.006822 0.004441 -0.007442 14 C 0.000001 0.000257 -0.005903 -0.034614 -0.030830 -0.031198 15 C 0.000001 -0.000077 -0.000101 0.388571 0.389197 0.385677 16 C -0.000000 0.000855 0.002672 -0.008793 -0.003932 0.005590 17 C 0.000000 -0.000003 0.000002 0.000000 -0.000057 0.000001 18 C -0.000000 -0.000021 0.000557 0.000022 -0.000016 0.000001 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000006 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000002 0.000000 0.000000 26 C 0.003504 -0.004149 0.005013 -0.001397 -0.000022 0.007361 27 C 0.000363 -0.000253 -0.000037 0.000417 0.000021 -0.000029 28 C 0.001672 0.000002 0.000001 -0.000002 0.000001 -0.000066 29 C -0.022197 -0.000007 -0.000000 -0.000000 -0.000000 -0.000020 30 C 0.368445 0.000210 0.000001 0.000002 0.000000 -0.000063 31 C -0.029583 0.000854 0.000080 0.000023 0.000043 0.000543 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 0.000000 33 H 0.000039 0.000394 -0.000092 0.000000 0.000000 0.000000 34 H -0.000000 0.000068 0.002803 -0.000119 -0.000060 -0.000014 35 H 0.000005 0.000135 0.000206 0.004836 -0.003396 -0.003788 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000003 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000046 0.000002 -0.000021 42 H -0.004037 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.493782 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.534943 -0.022185 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022185 0.534189 -0.000003 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000003 0.553273 -0.027057 -0.027055 47 H 0.000000 -0.000007 0.000001 -0.027057 0.548799 -0.026109 48 H -0.000001 -0.000004 -0.000002 -0.027055 -0.026109 0.554889 Mulliken charges: 1 1 S 0.332222 2 F -0.337183 3 F -0.336546 4 O -0.624548 5 N -0.270251 6 N -0.303205 7 N -0.525955 8 N -0.546822 9 N -0.531366 10 C 0.186798 11 C 0.249461 12 C -0.089073 13 C 0.299963 14 C -0.147302 15 C -0.371329 16 C 0.073720 17 C -0.416241 18 C 0.307839 19 C 0.273410 20 C 0.071286 21 C -0.163398 22 C -0.137666 23 C 0.057163 24 C -0.133418 25 C -0.149222 26 C -0.032779 27 C -0.218173 28 C 0.420481 29 C -0.214957 30 C -0.207726 31 C 0.368950 32 H 0.170092 33 H 0.191475 34 H 0.363352 35 H 0.150694 36 H 0.214499 37 H 0.160512 38 H 0.185919 39 H 0.185350 40 H 0.165446 41 H 0.185924 42 H 0.185040 43 H 0.188474 44 H 0.167951 45 H 0.167724 46 H 0.143814 47 H 0.147751 48 H 0.141848 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.332222 2 F -0.337183 3 F -0.336546 4 O -0.261196 5 N -0.270251 6 N -0.303205 7 N -0.525955 8 N -0.546822 9 N -0.531366 10 C 0.356891 11 C 0.440936 12 C 0.246601 13 C 0.299963 14 C 0.003392 15 C 0.062084 16 C 0.073720 17 C -0.201741 18 C 0.307839 19 C 0.273410 20 C 0.071286 21 C -0.002885 22 C 0.048254 23 C 0.057163 24 C 0.051932 25 C 0.016224 26 C -0.032779 27 C -0.032249 28 C 0.420481 29 C -0.029918 30 C -0.019252 31 C 0.368950 Electronic spatial extent (au): = 100248.0382 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8111 Y= 0.8592 Z= -2.1984 Tot= 11.0657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.9526 YY= -196.4595 ZZ= -226.0226 XY= -86.3415 XZ= -83.2949 YZ= 8.3952 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8590 YY= 9.3521 ZZ= -20.2111 XY= -86.3415 XZ= -83.2949 YZ= 8.3952 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -264.6113 YYY= -5163.8252 ZZZ= -3875.6453 XYY= -895.2176 XXY= -1608.9180 XXZ= -1176.0745 XZZ= -943.8143 YZZ= -1419.9014 YYZ= -1035.3620 XYZ= -502.0522 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3617.2885 YYYY= -95765.6116 ZZZZ= -59162.7614 XXXY= -1847.7589 XXXZ= -2376.4658 YYYX= -10549.7391 YYYZ= -25183.8210 ZZZX= -11706.5438 ZZZY= -22544.8215 XXYY= -15342.8139 XXZZ= -10524.7497 YYZZ= -20236.6328 XXYZ= -8043.4490 YYXZ= -4376.6735 ZZXY= -4918.0289 N-N= 3.124816858249D+03 E-N=-1.045186225992D+04 KE= 1.783676281989D+03 1\1\GINC-JACOL-X399-AORUS-GAMING-7\FOpt\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\11-Jan-2024\0\\# m06l/6-31g(d,p) nosymm opt=vtight freq int=ul trafine scrf(cpcm, solvent=acetone)\\gaussian input\\0,1\S,-2.89092608 ,8.1200453245,6.7355648019\F,-1.7922853349,10.9480721259,2.9959551375\ F,2.3955361034,9.3319425166,-0.0557788027\O,1.1843604744,8.3212554893, 4.4713542666\N,1.0882577365,11.2902168886,4.9514947834\N,2.3803614638, 11.0584090841,5.302335113\N,2.2026681091,12.9839697446,4.1005200725\N, -0.4652627205,7.3065779168,6.5290407426\N,3.5453663522,3.9623936455,12 .0952527155\C,2.9960835612,12.1055817426,4.7688210499\C,1.0084152118,1 2.4297281923,4.2334388549\C,0.0444446015,10.3260714226,5.2198382096\C, 0.0570234701,9.13308475,4.227818814\C,-1.2581952382,8.307035515,4.4096 338368\C,-1.2730538824,7.0836172456,3.4943009462\C,-1.4142596953,7.885 4369937,5.84103038\C,-2.1579447068,7.3908902592,8.1005235479\C,-0.8634 073129,7.0218957426,7.818244447\C,2.7934216336,4.4843299697,11.3676363 758\C,0.0715013217,6.3730643855,8.738634107\C,-0.2387776353,6.21386468 24,10.0989645117\C,0.646698196,5.5953166342,10.9633732552\C,1.87753078 13,5.1196944817,10.4820128983\C,2.2005627257,5.2757878178,9.1253862325 \C,1.305187893,5.8952397316,8.2696154175\C,0.1746403057,9.632800938,2. 7977328446\C,1.2470828859,9.2436767696,1.9936604103\C,1.3491229334,9.7 256380215,0.6974838603\C,0.4187426793,10.5952491213,0.1490513529\C,-0. 6516564453,10.9957887375,0.9418006204\C,-0.7511982414,10.5125062011,2. 2360602987\H,4.0635782022,12.2409611728,4.8773005635\H,0.0697938434,12 .8101436252,3.8531699759\H,1.0189684792,7.8726862757,5.3202541606\H,-2 .0986307967,8.9586665878,4.1509892206\H,-2.7150978907,7.262423987,9.01 7290537\H,-1.1797041109,6.5869538477,10.4908562581\H,0.3974466072,5.47 99624866,12.0127006159\H,3.1505647461,4.9085556702,8.7519440723\H,1.55 30703054,6.0104656881,7.2201030301\H,1.9961491156,8.5684834846,2.38728 22998\H,0.5335664333,10.9505955903,-0.8683060167\H,-1.4056226282,11.68 0479796,0.5707370189\H,-0.9096118914,10.8553299075,5.1771407659\H,0.18 32601786,9.9485073541,6.2356158347\H,-0.4126223992,6.4433149428,3.7025 345145\H,-2.1838835191,6.4998492677,3.6446373185\H,-1.2306248214,7.386 4472245,2.444907729\\Version=ES64L-G16RevA.03\HF=-1795.2890635\RMSD=4. 371e-09\RMSF=1.175e-06\Dipole=-4.2533962,0.3380271,-0.8649256\Quadrupo le=8.0733805,6.9530442,-15.0264247,-64.1928171,-61.9277383,6.2416295\P G=C01 [X(C22H17F2N5O1S1)]\\@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 1 days 4 hours 7 minutes 11.7 seconds. Elapsed time: 0 days 7 hours 2 minutes 48.5 seconds. File lengths (MBytes): RWF= 391 Int= 0 D2E= 0 Chk= 29 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 11 00:36:04 2024. Link1: Proceeding to internal job step number 2. --------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq --------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,25=1,30=1,70=2,71=2,74=-53,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/tmp/Gau-122387.chk" -------------- gaussian input -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). S,0,-2.89092608,8.1200453245,6.7355648019 F,0,-1.7922853349,10.9480721259,2.9959551375 F,0,2.3955361034,9.3319425166,-0.0557788027 O,0,1.1843604744,8.3212554893,4.4713542666 N,0,1.0882577365,11.2902168886,4.9514947834 N,0,2.3803614638,11.0584090841,5.302335113 N,0,2.2026681091,12.9839697446,4.1005200725 N,0,-0.4652627205,7.3065779168,6.5290407426 N,0,3.5453663522,3.9623936455,12.0952527155 C,0,2.9960835612,12.1055817426,4.7688210499 C,0,1.0084152118,12.4297281923,4.2334388549 C,0,0.0444446015,10.3260714226,5.2198382096 C,0,0.0570234701,9.13308475,4.227818814 C,0,-1.2581952382,8.307035515,4.4096338368 C,0,-1.2730538824,7.0836172456,3.4943009462 C,0,-1.4142596953,7.8854369937,5.84103038 C,0,-2.1579447068,7.3908902592,8.1005235479 C,0,-0.8634073129,7.0218957426,7.818244447 C,0,2.7934216336,4.4843299697,11.3676363758 C,0,0.0715013217,6.3730643855,8.738634107 C,0,-0.2387776353,6.2138646824,10.0989645117 C,0,0.646698196,5.5953166342,10.9633732552 C,0,1.8775307813,5.1196944817,10.4820128983 C,0,2.2005627257,5.2757878178,9.1253862325 C,0,1.305187893,5.8952397316,8.2696154175 C,0,0.1746403057,9.632800938,2.7977328446 C,0,1.2470828859,9.2436767696,1.9936604103 C,0,1.3491229334,9.7256380215,0.6974838603 C,0,0.4187426793,10.5952491213,0.1490513529 C,0,-0.6516564453,10.9957887375,0.9418006204 C,0,-0.7511982414,10.5125062011,2.2360602987 H,0,4.0635782022,12.2409611728,4.8773005635 H,0,0.0697938434,12.8101436252,3.8531699759 H,0,1.0189684792,7.8726862757,5.3202541606 H,0,-2.0986307967,8.9586665878,4.1509892206 H,0,-2.7150978907,7.262423987,9.017290537 H,0,-1.1797041109,6.5869538477,10.4908562581 H,0,0.3974466072,5.4799624866,12.0127006159 H,0,3.1505647461,4.9085556702,8.7519440723 H,0,1.5530703054,6.0104656881,7.2201030301 H,0,1.9961491156,8.5684834846,2.3872822998 H,0,0.5335664333,10.9505955903,-0.8683060167 H,0,-1.4056226282,11.680479796,0.5707370189 H,0,-0.9096118914,10.8553299075,5.1771407659 H,0,0.1832601786,9.9485073541,6.2356158347 H,0,-0.4126223992,6.4433149428,3.7025345145 H,0,-2.1838835191,6.4998492677,3.6446373185 H,0,-1.2306248214,7.3864472245,2.444907729 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7423 calculate D2E/DX2 analytically ! ! R2 R(1,17) 1.7123 calculate D2E/DX2 analytically ! ! R3 R(2,31) 1.3605 calculate D2E/DX2 analytically ! ! R4 R(3,28) 1.3481 calculate D2E/DX2 analytically ! ! R5 R(4,13) 1.4104 calculate D2E/DX2 analytically ! ! R6 R(4,34) 0.9743 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.3588 calculate D2E/DX2 analytically ! ! R8 R(5,11) 1.3492 calculate D2E/DX2 analytically ! ! R9 R(5,12) 1.4461 calculate D2E/DX2 analytically ! ! R10 R(6,10) 1.3268 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.3593 calculate D2E/DX2 analytically ! ! R12 R(7,11) 1.3233 calculate D2E/DX2 analytically ! ! R13 R(8,16) 1.3073 calculate D2E/DX2 analytically ! ! R14 R(8,18) 1.379 calculate D2E/DX2 analytically ! ! R15 R(9,19) 1.1693 calculate D2E/DX2 analytically ! ! R16 R(10,32) 1.0815 calculate D2E/DX2 analytically ! ! R17 R(11,33) 1.0818 calculate D2E/DX2 analytically ! ! R18 R(12,13) 1.5516 calculate D2E/DX2 analytically ! ! R19 R(12,44) 1.0919 calculate D2E/DX2 analytically ! ! R20 R(12,45) 1.0925 calculate D2E/DX2 analytically ! ! R21 R(13,14) 1.5637 calculate D2E/DX2 analytically ! ! R22 R(13,26) 1.5194 calculate D2E/DX2 analytically ! ! R23 R(14,15) 1.528 calculate D2E/DX2 analytically ! ! R24 R(14,16) 1.5003 calculate D2E/DX2 analytically ! ! R25 R(14,35) 1.0945 calculate D2E/DX2 analytically ! ! R26 R(15,46) 1.0926 calculate D2E/DX2 analytically ! ! R27 R(15,47) 1.0922 calculate D2E/DX2 analytically ! ! R28 R(15,48) 1.093 calculate D2E/DX2 analytically ! ! R29 R(17,18) 1.3754 calculate D2E/DX2 analytically ! ! R30 R(17,36) 1.0805 calculate D2E/DX2 analytically ! ! R31 R(18,20) 1.4636 calculate D2E/DX2 analytically ! ! R32 R(19,23) 1.4237 calculate D2E/DX2 analytically ! ! R33 R(20,21) 1.4043 calculate D2E/DX2 analytically ! ! R34 R(20,25) 1.4037 calculate D2E/DX2 analytically ! ! R35 R(21,22) 1.3834 calculate D2E/DX2 analytically ! ! R36 R(21,37) 1.0854 calculate D2E/DX2 analytically ! ! R37 R(22,23) 1.4046 calculate D2E/DX2 analytically ! ! R38 R(22,38) 1.0847 calculate D2E/DX2 analytically ! ! R39 R(23,24) 1.4033 calculate D2E/DX2 analytically ! ! R40 R(24,25) 1.3848 calculate D2E/DX2 analytically ! ! R41 R(24,39) 1.0848 calculate D2E/DX2 analytically ! ! R42 R(25,40) 1.0845 calculate D2E/DX2 analytically ! ! R43 R(26,27) 1.3957 calculate D2E/DX2 analytically ! ! R44 R(26,31) 1.3952 calculate D2E/DX2 analytically ! ! R45 R(27,28) 1.3866 calculate D2E/DX2 analytically ! ! R46 R(27,41) 1.0826 calculate D2E/DX2 analytically ! ! R47 R(28,29) 1.3866 calculate D2E/DX2 analytically ! ! R48 R(29,30) 1.3909 calculate D2E/DX2 analytically ! ! R49 R(29,42) 1.0837 calculate D2E/DX2 analytically ! ! R50 R(30,31) 1.3851 calculate D2E/DX2 analytically ! ! R51 R(30,43) 1.084 calculate D2E/DX2 analytically ! ! A1 A(16,1,17) 89.3771 calculate D2E/DX2 analytically ! ! A2 A(13,4,34) 106.2468 calculate D2E/DX2 analytically ! ! A3 A(6,5,11) 109.7404 calculate D2E/DX2 analytically ! ! A4 A(6,5,12) 121.6505 calculate D2E/DX2 analytically ! ! A5 A(11,5,12) 128.253 calculate D2E/DX2 analytically ! ! A6 A(5,6,10) 101.7021 calculate D2E/DX2 analytically ! ! A7 A(10,7,11) 101.9313 calculate D2E/DX2 analytically ! ! A8 A(16,8,18) 111.9526 calculate D2E/DX2 analytically ! ! A9 A(6,10,7) 115.903 calculate D2E/DX2 analytically ! ! A10 A(6,10,32) 121.0998 calculate D2E/DX2 analytically ! ! A11 A(7,10,32) 122.9946 calculate D2E/DX2 analytically ! ! A12 A(5,11,7) 110.7188 calculate D2E/DX2 analytically ! ! A13 A(5,11,33) 122.3707 calculate D2E/DX2 analytically ! ! A14 A(7,11,33) 126.9014 calculate D2E/DX2 analytically ! ! A15 A(5,12,13) 112.8387 calculate D2E/DX2 analytically ! ! A16 A(5,12,44) 107.4745 calculate D2E/DX2 analytically ! ! A17 A(5,12,45) 108.1333 calculate D2E/DX2 analytically ! ! A18 A(13,12,44) 110.7798 calculate D2E/DX2 analytically ! ! A19 A(13,12,45) 109.1287 calculate D2E/DX2 analytically ! ! A20 A(44,12,45) 108.3545 calculate D2E/DX2 analytically ! ! A21 A(4,13,12) 109.7943 calculate D2E/DX2 analytically ! ! A22 A(4,13,14) 110.3732 calculate D2E/DX2 analytically ! ! A23 A(4,13,26) 106.8548 calculate D2E/DX2 analytically ! ! A24 A(12,13,14) 108.9661 calculate D2E/DX2 analytically ! ! A25 A(12,13,26) 110.4574 calculate D2E/DX2 analytically ! ! A26 A(14,13,26) 110.3819 calculate D2E/DX2 analytically ! ! A27 A(13,14,15) 111.1915 calculate D2E/DX2 analytically ! ! A28 A(13,14,16) 110.2954 calculate D2E/DX2 analytically ! ! A29 A(13,14,35) 107.6901 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 110.2131 calculate D2E/DX2 analytically ! ! A31 A(15,14,35) 109.1276 calculate D2E/DX2 analytically ! ! A32 A(16,14,35) 108.2336 calculate D2E/DX2 analytically ! ! A33 A(14,15,46) 110.3286 calculate D2E/DX2 analytically ! ! A34 A(14,15,47) 110.7068 calculate D2E/DX2 analytically ! ! A35 A(14,15,48) 110.6656 calculate D2E/DX2 analytically ! ! A36 A(46,15,47) 108.498 calculate D2E/DX2 analytically ! ! A37 A(46,15,48) 108.3476 calculate D2E/DX2 analytically ! ! A38 A(47,15,48) 108.2154 calculate D2E/DX2 analytically ! ! A39 A(1,16,8) 113.8694 calculate D2E/DX2 analytically ! ! A40 A(1,16,14) 122.6931 calculate D2E/DX2 analytically ! ! A41 A(8,16,14) 123.4369 calculate D2E/DX2 analytically ! ! A42 A(1,17,18) 110.7042 calculate D2E/DX2 analytically ! ! A43 A(1,17,36) 120.4155 calculate D2E/DX2 analytically ! ! A44 A(18,17,36) 128.8733 calculate D2E/DX2 analytically ! ! A45 A(8,18,17) 114.0944 calculate D2E/DX2 analytically ! ! A46 A(8,18,20) 119.6695 calculate D2E/DX2 analytically ! ! A47 A(17,18,20) 126.2347 calculate D2E/DX2 analytically ! ! A48 A(18,20,21) 121.2164 calculate D2E/DX2 analytically ! ! A49 A(18,20,25) 120.1457 calculate D2E/DX2 analytically ! ! A50 A(21,20,25) 118.6378 calculate D2E/DX2 analytically ! ! A51 A(20,21,22) 120.9658 calculate D2E/DX2 analytically ! ! A52 A(20,21,37) 120.1531 calculate D2E/DX2 analytically ! ! A53 A(22,21,37) 118.878 calculate D2E/DX2 analytically ! ! A54 A(21,22,23) 119.8776 calculate D2E/DX2 analytically ! ! A55 A(21,22,38) 120.3272 calculate D2E/DX2 analytically ! ! A56 A(23,22,38) 119.7946 calculate D2E/DX2 analytically ! ! A57 A(19,23,22) 120.111 calculate D2E/DX2 analytically ! ! A58 A(19,23,24) 120.1947 calculate D2E/DX2 analytically ! ! A59 A(22,23,24) 119.6943 calculate D2E/DX2 analytically ! ! A60 A(23,24,25) 119.8903 calculate D2E/DX2 analytically ! ! A61 A(23,24,39) 119.7846 calculate D2E/DX2 analytically ! ! A62 A(25,24,39) 120.325 calculate D2E/DX2 analytically ! ! A63 A(20,25,24) 120.9339 calculate D2E/DX2 analytically ! ! A64 A(20,25,40) 119.2137 calculate D2E/DX2 analytically ! ! A65 A(24,25,40) 119.8515 calculate D2E/DX2 analytically ! ! A66 A(13,26,27) 120.6639 calculate D2E/DX2 analytically ! ! A67 A(13,26,31) 122.3377 calculate D2E/DX2 analytically ! ! A68 A(27,26,31) 116.9848 calculate D2E/DX2 analytically ! ! A69 A(26,27,28) 119.8776 calculate D2E/DX2 analytically ! ! A70 A(26,27,41) 119.7413 calculate D2E/DX2 analytically ! ! A71 A(28,27,41) 120.381 calculate D2E/DX2 analytically ! ! A72 A(3,28,27) 118.5496 calculate D2E/DX2 analytically ! ! A73 A(3,28,29) 118.8801 calculate D2E/DX2 analytically ! ! A74 A(27,28,29) 122.5702 calculate D2E/DX2 analytically ! ! A75 A(28,29,30) 118.1344 calculate D2E/DX2 analytically ! ! A76 A(28,29,42) 120.388 calculate D2E/DX2 analytically ! ! A77 A(30,29,42) 121.4771 calculate D2E/DX2 analytically ! ! A78 A(29,30,31) 119.1691 calculate D2E/DX2 analytically ! ! A79 A(29,30,43) 121.4718 calculate D2E/DX2 analytically ! ! A80 A(31,30,43) 119.3584 calculate D2E/DX2 analytically ! ! A81 A(2,31,26) 118.9994 calculate D2E/DX2 analytically ! ! A82 A(2,31,30) 117.7219 calculate D2E/DX2 analytically ! ! A83 A(26,31,30) 123.2626 calculate D2E/DX2 analytically ! ! A84 L(9,19,23,38,-1) 179.9827 calculate D2E/DX2 analytically ! ! A85 L(9,19,23,38,-2) 180.01 calculate D2E/DX2 analytically ! ! D1 D(17,1,16,8) 0.0148 calculate D2E/DX2 analytically ! ! D2 D(17,1,16,14) 179.74 calculate D2E/DX2 analytically ! ! D3 D(16,1,17,18) 0.2663 calculate D2E/DX2 analytically ! ! D4 D(16,1,17,36) -178.8551 calculate D2E/DX2 analytically ! ! D5 D(34,4,13,12) 70.6576 calculate D2E/DX2 analytically ! ! D6 D(34,4,13,14) -49.4831 calculate D2E/DX2 analytically ! ! D7 D(34,4,13,26) -169.5294 calculate D2E/DX2 analytically ! ! D8 D(11,5,6,10) 0.5856 calculate D2E/DX2 analytically ! ! D9 D(12,5,6,10) 174.2656 calculate D2E/DX2 analytically ! ! D10 D(6,5,11,7) -0.7188 calculate D2E/DX2 analytically ! ! D11 D(6,5,11,33) -179.6929 calculate D2E/DX2 analytically ! ! D12 D(12,5,11,7) -173.8654 calculate D2E/DX2 analytically ! ! D13 D(12,5,11,33) 7.1605 calculate D2E/DX2 analytically ! ! D14 D(6,5,12,13) -76.9259 calculate D2E/DX2 analytically ! ! D15 D(6,5,12,44) 160.6509 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,45) 43.8763 calculate D2E/DX2 analytically ! ! D17 D(11,5,12,13) 95.4922 calculate D2E/DX2 analytically ! ! D18 D(11,5,12,44) -26.9309 calculate D2E/DX2 analytically ! ! D19 D(11,5,12,45) -143.7055 calculate D2E/DX2 analytically ! ! D20 D(5,6,10,7) -0.2918 calculate D2E/DX2 analytically ! ! D21 D(5,6,10,32) 179.1356 calculate D2E/DX2 analytically ! ! D22 D(11,7,10,6) -0.1158 calculate D2E/DX2 analytically ! ! D23 D(11,7,10,32) -179.5312 calculate D2E/DX2 analytically ! ! D24 D(10,7,11,5) 0.4933 calculate D2E/DX2 analytically ! ! D25 D(10,7,11,33) 179.4098 calculate D2E/DX2 analytically ! ! D26 D(18,8,16,1) -0.2932 calculate D2E/DX2 analytically ! ! D27 D(18,8,16,14) 179.9839 calculate D2E/DX2 analytically ! ! D28 D(16,8,18,17) 0.5097 calculate D2E/DX2 analytically ! ! D29 D(16,8,18,20) -179.8974 calculate D2E/DX2 analytically ! ! D30 D(5,12,13,4) 70.281 calculate D2E/DX2 analytically ! ! D31 D(5,12,13,14) -168.7266 calculate D2E/DX2 analytically ! ! D32 D(5,12,13,26) -47.31 calculate D2E/DX2 analytically ! ! D33 D(44,12,13,4) -169.1678 calculate D2E/DX2 analytically ! ! D34 D(44,12,13,14) -48.1755 calculate D2E/DX2 analytically ! ! D35 D(44,12,13,26) 73.2411 calculate D2E/DX2 analytically ! ! D36 D(45,12,13,4) -49.9519 calculate D2E/DX2 analytically ! ! D37 D(45,12,13,14) 71.0404 calculate D2E/DX2 analytically ! ! D38 D(45,12,13,26) -167.5429 calculate D2E/DX2 analytically ! ! D39 D(4,13,14,15) -57.0427 calculate D2E/DX2 analytically ! ! D40 D(4,13,14,16) 65.5376 calculate D2E/DX2 analytically ! ! D41 D(4,13,14,35) -176.5504 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,15) -177.6802 calculate D2E/DX2 analytically ! ! D43 D(12,13,14,16) -55.0999 calculate D2E/DX2 analytically ! ! D44 D(12,13,14,35) 62.8122 calculate D2E/DX2 analytically ! ! D45 D(26,13,14,15) 60.8572 calculate D2E/DX2 analytically ! ! D46 D(26,13,14,16) -176.5625 calculate D2E/DX2 analytically ! ! D47 D(26,13,14,35) -58.6505 calculate D2E/DX2 analytically ! ! D48 D(4,13,26,27) 1.2487 calculate D2E/DX2 analytically ! ! D49 D(4,13,26,31) -177.3641 calculate D2E/DX2 analytically ! ! D50 D(12,13,26,27) 120.634 calculate D2E/DX2 analytically ! ! D51 D(12,13,26,31) -57.9789 calculate D2E/DX2 analytically ! ! D52 D(14,13,26,27) -118.7921 calculate D2E/DX2 analytically ! ! D53 D(14,13,26,31) 62.5951 calculate D2E/DX2 analytically ! ! D54 D(13,14,15,46) 58.5467 calculate D2E/DX2 analytically ! ! D55 D(13,14,15,47) 178.6627 calculate D2E/DX2 analytically ! ! D56 D(13,14,15,48) -61.3549 calculate D2E/DX2 analytically ! ! D57 D(16,14,15,46) -64.0811 calculate D2E/DX2 analytically ! ! D58 D(16,14,15,47) 56.0349 calculate D2E/DX2 analytically ! ! D59 D(16,14,15,48) 176.0173 calculate D2E/DX2 analytically ! ! D60 D(35,14,15,46) 177.1939 calculate D2E/DX2 analytically ! ! D61 D(35,14,15,47) -62.6901 calculate D2E/DX2 analytically ! ! D62 D(35,14,15,48) 57.2924 calculate D2E/DX2 analytically ! ! D63 D(13,14,16,1) 130.6352 calculate D2E/DX2 analytically ! ! D64 D(13,14,16,8) -49.6659 calculate D2E/DX2 analytically ! ! D65 D(15,14,16,1) -106.2122 calculate D2E/DX2 analytically ! ! D66 D(15,14,16,8) 73.4867 calculate D2E/DX2 analytically ! ! D67 D(35,14,16,1) 13.0581 calculate D2E/DX2 analytically ! ! D68 D(35,14,16,8) -167.243 calculate D2E/DX2 analytically ! ! D69 D(1,17,18,8) -0.4918 calculate D2E/DX2 analytically ! ! D70 D(1,17,18,20) 179.9467 calculate D2E/DX2 analytically ! ! D71 D(36,17,18,8) 178.535 calculate D2E/DX2 analytically ! ! D72 D(36,17,18,20) -1.0265 calculate D2E/DX2 analytically ! ! D73 D(8,18,20,21) 172.223 calculate D2E/DX2 analytically ! ! D74 D(8,18,20,25) -7.784 calculate D2E/DX2 analytically ! ! D75 D(17,18,20,21) -8.2378 calculate D2E/DX2 analytically ! ! D76 D(17,18,20,25) 171.7552 calculate D2E/DX2 analytically ! ! D77 D(18,20,21,22) 179.7574 calculate D2E/DX2 analytically ! ! D78 D(18,20,21,37) -0.8906 calculate D2E/DX2 analytically ! ! D79 D(25,20,21,22) -0.2357 calculate D2E/DX2 analytically ! ! D80 D(25,20,21,37) 179.1163 calculate D2E/DX2 analytically ! ! D81 D(18,20,25,24) -179.8362 calculate D2E/DX2 analytically ! ! D82 D(18,20,25,40) -0.1852 calculate D2E/DX2 analytically ! ! D83 D(21,20,25,24) 0.157 calculate D2E/DX2 analytically ! ! D84 D(21,20,25,40) 179.808 calculate D2E/DX2 analytically ! ! D85 D(20,21,22,23) 0.1573 calculate D2E/DX2 analytically ! ! D86 D(20,21,22,38) 179.8532 calculate D2E/DX2 analytically ! ! D87 D(37,21,22,23) -179.2028 calculate D2E/DX2 analytically ! ! D88 D(37,21,22,38) 0.4932 calculate D2E/DX2 analytically ! ! D89 D(21,22,23,19) 179.8973 calculate D2E/DX2 analytically ! ! D90 D(21,22,23,24) 0.0029 calculate D2E/DX2 analytically ! ! D91 D(38,22,23,19) 0.1998 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) -179.6947 calculate D2E/DX2 analytically ! ! D93 D(19,23,24,25) -179.9746 calculate D2E/DX2 analytically ! ! D94 D(19,23,24,39) 0.1361 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,25) -0.0802 calculate D2E/DX2 analytically ! ! D96 D(22,23,24,39) -179.9696 calculate D2E/DX2 analytically ! ! D97 D(23,24,25,20) -0.0014 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,40) -179.6502 calculate D2E/DX2 analytically ! ! D99 D(39,24,25,20) 179.8873 calculate D2E/DX2 analytically ! ! D100 D(39,24,25,40) 0.2385 calculate D2E/DX2 analytically ! ! D101 D(13,26,27,28) -179.0226 calculate D2E/DX2 analytically ! ! D102 D(13,26,27,41) 0.8318 calculate D2E/DX2 analytically ! ! D103 D(31,26,27,28) -0.3378 calculate D2E/DX2 analytically ! ! D104 D(31,26,27,41) 179.5166 calculate D2E/DX2 analytically ! ! D105 D(13,26,31,2) 0.4876 calculate D2E/DX2 analytically ! ! D106 D(13,26,31,30) 178.995 calculate D2E/DX2 analytically ! ! D107 D(27,26,31,2) -178.1734 calculate D2E/DX2 analytically ! ! D108 D(27,26,31,30) 0.334 calculate D2E/DX2 analytically ! ! D109 D(26,27,28,3) -179.9736 calculate D2E/DX2 analytically ! ! D110 D(26,27,28,29) 0.0706 calculate D2E/DX2 analytically ! ! D111 D(41,27,28,3) 0.1729 calculate D2E/DX2 analytically ! ! D112 D(41,27,28,29) -179.7829 calculate D2E/DX2 analytically ! ! D113 D(3,28,29,30) -179.7345 calculate D2E/DX2 analytically ! ! D114 D(3,28,29,42) 0.0057 calculate D2E/DX2 analytically ! ! D115 D(27,28,29,30) 0.2211 calculate D2E/DX2 analytically ! ! D116 D(27,28,29,42) 179.9614 calculate D2E/DX2 analytically ! ! D117 D(28,29,30,31) -0.2289 calculate D2E/DX2 analytically ! ! D118 D(28,29,30,43) 179.4742 calculate D2E/DX2 analytically ! ! D119 D(42,29,30,31) -179.9662 calculate D2E/DX2 analytically ! ! D120 D(42,29,30,43) -0.263 calculate D2E/DX2 analytically ! ! D121 D(29,30,31,2) 178.4761 calculate D2E/DX2 analytically ! ! D122 D(29,30,31,26) -0.0492 calculate D2E/DX2 analytically ! ! D123 D(43,30,31,2) -1.2334 calculate D2E/DX2 analytically ! ! D124 D(43,30,31,26) -179.7588 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 -2.890926 8.120045 6.735565 2 9 0 -1.792285 10.948072 2.995955 3 9 0 2.395536 9.331943 -0.055779 4 8 0 1.184360 8.321255 4.471354 5 7 0 1.088258 11.290217 4.951495 6 7 0 2.380361 11.058409 5.302335 7 7 0 2.202668 12.983970 4.100520 8 7 0 -0.465263 7.306578 6.529041 9 7 0 3.545366 3.962394 12.095253 10 6 0 2.996084 12.105582 4.768821 11 6 0 1.008415 12.429728 4.233439 12 6 0 0.044445 10.326071 5.219838 13 6 0 0.057023 9.133085 4.227819 14 6 0 -1.258195 8.307036 4.409634 15 6 0 -1.273054 7.083617 3.494301 16 6 0 -1.414260 7.885437 5.841030 17 6 0 -2.157945 7.390890 8.100524 18 6 0 -0.863407 7.021896 7.818244 19 6 0 2.793422 4.484330 11.367636 20 6 0 0.071501 6.373064 8.738634 21 6 0 -0.238778 6.213865 10.098965 22 6 0 0.646698 5.595317 10.963373 23 6 0 1.877531 5.119694 10.482013 24 6 0 2.200563 5.275788 9.125386 25 6 0 1.305188 5.895240 8.269615 26 6 0 0.174640 9.632801 2.797733 27 6 0 1.247083 9.243677 1.993660 28 6 0 1.349123 9.725638 0.697484 29 6 0 0.418743 10.595249 0.149051 30 6 0 -0.651656 10.995789 0.941801 31 6 0 -0.751198 10.512506 2.236060 32 1 0 4.063578 12.240961 4.877301 33 1 0 0.069794 12.810144 3.853170 34 1 0 1.018968 7.872686 5.320254 35 1 0 -2.098631 8.958667 4.150989 36 1 0 -2.715098 7.262424 9.017291 37 1 0 -1.179704 6.586954 10.490856 38 1 0 0.397447 5.479962 12.012701 39 1 0 3.150565 4.908556 8.751944 40 1 0 1.553070 6.010466 7.220103 41 1 0 1.996149 8.568483 2.387282 42 1 0 0.533566 10.950596 -0.868306 43 1 0 -1.405623 11.680480 0.570737 44 1 0 -0.909612 10.855330 5.177141 45 1 0 0.183260 9.948507 6.235616 46 1 0 -0.412622 6.443315 3.702535 47 1 0 -2.183884 6.499849 3.644637 48 1 0 -1.230625 7.386447 2.444908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.815540 0.000000 3 F 8.691244 5.427965 0.000000 4 O 4.666379 4.235255 4.794097 0.000000 5 N 5.391363 3.498389 5.533227 3.009070 0.000000 6 N 6.202790 4.768914 5.629414 3.100477 1.358807 7 N 7.519702 4.617856 5.536183 4.787000 2.198833 8 N 2.566754 5.244441 7.459633 2.825757 4.557571 9 N 9.350839 12.652567 13.334232 9.093836 10.524621 10 C 7.376277 5.235586 5.597365 4.206180 2.082784 11 C 6.327627 3.401558 5.469714 4.119115 1.349246 12 C 3.972453 2.950613 5.860722 2.424649 1.446074 13 C 4.000681 2.869078 4.884403 1.410413 2.498073 14 C 2.847934 3.042830 5.860042 2.443377 3.833905 15 C 3.767955 3.930898 5.578224 2.919806 5.039314 16 C 1.742348 4.197272 7.167934 2.969643 4.318147 17 C 1.712320 6.232485 9.540814 5.020702 5.971512 18 C 2.547344 6.287460 8.829341 4.133202 5.499620 19 C 8.184517 11.527954 12.415799 8.054178 9.507605 20 C 3.979976 7.575141 9.565448 4.821160 6.289245 21 C 4.688270 8.676338 10.944443 6.175469 7.350294 22 C 6.063283 9.903554 11.766160 7.061596 8.292741 23 C 6.765808 10.172443 11.360300 6.845327 8.323757 24 C 6.302722 9.256758 10.039133 5.653986 7.404860 25 C 4.991036 7.933281 9.072595 4.508541 6.337410 26 C 5.214657 2.374453 3.628419 2.353868 2.867127 27 C 6.393068 3.625923 2.350944 2.644572 3.600324 28 C 7.550786 4.079922 1.348103 4.030079 4.540106 29 C 7.775777 3.621877 2.354912 4.943634 4.898438 30 C 6.844847 2.350077 3.612330 4.793937 4.380826 31 C 5.527010 1.360522 4.067947 3.680286 3.370759 32 H 8.294590 6.285074 5.964899 4.880449 3.124412 33 H 6.250687 2.769380 5.725979 4.666318 2.133955 34 H 4.165521 4.771112 5.738127 0.974269 3.438066 35 H 2.830380 2.320708 6.167152 3.359607 4.029044 36 H 2.443911 7.119836 10.617065 6.082141 6.871632 37 H 4.402370 8.692994 11.469473 6.695596 7.612415 38 H 6.755116 10.770183 12.824910 8.097165 9.170436 39 H 7.132956 9.697367 9.884958 5.816866 7.708575 40 H 4.943097 7.308542 8.042413 3.609891 5.765276 41 H 6.556841 4.514993 2.590546 2.250217 3.848024 42 H 8.806703 4.510223 2.597531 5.987398 5.856032 43 H 7.272408 2.562735 4.511868 5.762570 5.055965 44 H 3.719687 2.354843 6.374022 3.362200 2.057067 45 H 3.611626 3.923941 6.697459 2.600533 2.065955 46 H 4.260597 4.763986 5.509523 2.582266 5.225419 47 H 3.560727 4.512297 6.533369 3.917403 5.946630 48 H 4.658809 3.647504 4.815333 3.288238 5.186484 6 7 8 9 10 6 N 0.000000 7 N 2.276778 0.000000 8 N 4.866068 6.726689 0.000000 9 N 9.892138 12.128785 7.632262 0.000000 10 C 1.326771 1.359301 6.173308 10.967672 0.000000 11 C 2.214789 1.323288 5.804152 11.829624 2.083874 12 C 2.449415 3.602114 3.330338 10.001209 3.475953 13 C 3.203023 4.410137 2.984046 10.039975 4.215032 14 C 4.648233 5.826392 2.474175 10.050814 5.714618 15 C 5.693453 6.874759 3.148314 10.340966 6.713424 16 C 4.975650 6.488958 1.307299 8.894012 6.197611 17 C 6.471227 8.142328 2.311242 7.761457 7.739029 18 C 5.757193 7.666069 1.378988 6.862262 7.073791 19 C 8.954162 11.198386 6.480441 1.169301 10.083100 20 C 6.252315 8.352128 2.458021 5.398700 7.561372 21 C 7.303229 9.368902 3.740277 4.834670 8.578292 22 C 8.055949 10.203528 4.881411 3.514238 9.288468 23 C 7.896216 10.132916 5.088922 2.592983 9.093643 24 C 6.934461 9.201378 4.239309 3.514770 8.139938 25 C 6.051369 8.272661 2.855866 4.836300 7.326871 26 C 3.629132 4.128012 4.443360 11.399964 4.237968 27 C 3.940165 4.397930 5.220551 11.628251 4.353277 28 C 4.903508 4.788102 6.568935 12.959460 4.995238 29 C 5.533426 4.949998 7.231949 14.017214 5.501460 30 C 5.311432 4.698674 6.697930 13.837743 5.402197 31 C 4.416641 4.278980 5.365577 12.592383 4.795298 32 H 2.100548 2.149055 6.898317 10.995547 1.081499 33 H 3.241508 2.154194 6.142948 12.581503 3.146108 34 H 3.464468 5.386475 1.996143 8.220321 4.704303 35 H 5.078965 5.891246 3.324518 10.951199 6.020042 36 H 7.360306 9.005284 3.354861 7.717348 8.609487 37 H 7.719374 9.653945 4.089531 5.638146 8.979652 38 H 8.948744 11.053124 5.843913 3.495601 10.155074 39 H 7.093216 9.367314 4.875040 3.496971 8.227169 40 H 5.462964 7.667042 2.496226 5.650746 6.726181 41 H 3.852906 4.740712 4.980474 10.856373 4.379801 42 H 6.441979 5.622254 8.306459 15.031958 6.259008 43 H 6.091688 5.213273 7.450951 14.727376 6.097511 44 H 3.298612 3.921289 3.823444 10.734043 4.121203 45 H 2.632518 4.225006 2.736142 9.026221 3.836200 46 H 5.626652 7.055374 2.955864 9.605122 6.694588 47 H 6.660388 7.841778 3.453151 10.520261 7.714926 48 H 5.889602 6.772061 4.155996 11.298823 6.748027 11 12 13 14 15 11 C 0.000000 12 C 2.515471 0.000000 13 C 3.431186 1.551605 0.000000 14 C 4.707989 2.535707 1.563718 0.000000 15 C 5.859380 3.902152 2.550975 1.528008 0.000000 16 C 5.394839 2.910394 2.514707 1.500332 2.483947 17 C 7.097187 4.665207 4.789485 3.907882 4.700504 18 C 6.752718 4.300405 4.265615 3.664160 4.343743 19 C 10.826466 8.915057 8.948508 8.913051 9.234822 20 C 7.606429 5.292346 5.288230 4.924285 5.460380 21 C 8.636946 6.387201 6.563512 6.147281 6.741497 22 C 9.598544 7.465316 7.630938 7.343946 7.854141 23 C 9.655912 7.626077 7.650914 7.540935 7.912730 24 C 8.748213 6.738510 6.592395 6.587093 6.858818 25 C 7.686243 5.524752 5.327070 5.223710 5.555466 26 C 3.252574 2.522731 1.519439 2.531580 3.013198 27 C 3.901858 3.609174 2.533759 3.604253 3.642646 28 C 4.464433 4.744934 3.805773 4.752957 4.655993 29 C 4.516110 5.091703 4.348001 5.118653 5.136578 30 C 3.955617 4.385736 3.843151 4.429803 4.712375 31 C 3.280473 3.093661 2.554041 3.137765 3.689550 32 H 3.127972 4.465151 5.112064 6.634437 7.549207 33 H 1.081818 2.835320 3.696118 4.727704 5.892803 34 H 4.684860 2.641757 1.925450 2.490655 3.034815 35 H 4.659270 2.757718 2.164063 1.094464 2.151424 36 H 7.965602 5.605502 5.841495 4.944116 5.710944 37 H 8.836354 6.577475 6.872984 6.320293 7.014783 38 H 10.449375 8.351788 8.606136 8.278896 8.827537 39 H 9.031818 7.174485 6.919852 7.059921 7.207087 40 H 7.100968 4.990137 4.576316 4.590881 4.797941 41 H 4.392394 3.862854 2.732500 3.840445 3.757394 42 H 5.333021 6.139607 5.431476 6.168911 6.103256 43 H 4.450206 5.054825 4.690714 5.112630 5.449399 44 H 2.654832 1.091861 2.191284 2.684098 4.146065 45 H 3.293334 1.092533 2.170737 2.847180 4.224128 46 H 6.175626 4.193676 2.780531 2.165280 1.092561 47 H 6.760246 4.699647 3.506522 2.169802 1.092244 48 H 5.800588 4.238801 2.808479 2.169883 1.093038 16 17 18 19 20 16 C 0.000000 17 C 2.429599 0.000000 18 C 2.226773 1.375378 0.000000 19 C 7.734047 6.605918 5.692962 0.000000 20 C 3.590385 2.532506 1.463610 4.229400 0.000000 21 C 4.722914 3.010375 2.498952 3.714169 1.404321 22 C 5.977507 4.391585 3.769268 2.450743 2.425945 23 C 6.326447 5.207195 4.269283 1.423683 2.805717 24 C 5.537527 4.951827 3.761040 2.450627 2.426210 25 C 4.153830 3.776089 2.485135 3.715271 1.403666 26 C 3.852213 6.211820 5.753252 10.334796 6.777229 27 C 4.871326 7.233312 6.581509 10.626099 7.424088 28 C 6.121984 8.517956 7.931629 11.975369 8.805235 29 C 6.565181 8.951712 8.557411 12.993809 9.577492 30 C 5.853059 8.155459 7.944945 12.765802 9.093028 31 C 4.509651 6.790828 6.584659 11.501692 7.752115 32 H 7.064423 8.521719 7.756480 10.193286 8.079529 33 H 5.514231 7.236791 7.077888 11.541427 8.081074 34 H 2.488367 4.249094 3.241472 7.155451 3.851218 35 H 2.115756 4.249737 4.327311 9.799585 5.695726 36 H 3.488403 1.080456 2.219082 6.601948 2.938324 37 H 4.833421 2.704988 2.726183 4.579902 2.163688 38 H 6.867176 5.048445 4.643358 2.673591 3.409308 39 H 6.178419 5.896321 4.631412 2.673830 3.409633 40 H 3.771261 4.056149 2.687030 4.590163 2.152315 41 H 4.901614 7.161309 6.329640 9.897611 6.990265 42 H 7.629182 10.017766 9.635475 14.022761 10.651788 43 H 6.494491 8.698520 8.632657 13.637800 9.852162 44 H 3.084750 4.701792 4.655403 9.624154 5.808401 45 H 2.638944 3.937071 3.487876 7.937746 4.365934 46 H 2.766976 4.825594 4.180554 8.536400 5.059803 47 H 2.708564 4.544177 4.408536 9.406413 5.572400 48 H 3.437494 5.731137 5.398194 10.209325 6.506418 21 22 23 24 25 21 C 0.000000 22 C 1.383427 0.000000 23 C 2.413026 1.404590 0.000000 24 C 2.788947 2.427919 1.403264 0.000000 25 C 2.414926 2.789246 2.413245 1.384832 0.000000 26 C 8.072671 9.121502 9.072823 7.945258 6.722276 27 C 8.779721 9.701894 9.458162 8.216738 7.113580 28 C 10.160798 11.087896 10.827324 9.568472 8.485933 29 C 10.891723 11.916411 11.784730 10.585185 9.424406 30 C 10.338806 11.457868 11.486554 10.383864 9.140115 31 C 8.975865 10.114290 10.197469 9.143245 7.870938 32 H 9.061012 9.637424 9.322234 8.368435 7.706147 33 H 9.089338 10.146011 10.312734 9.439436 8.297414 34 H 5.212455 6.096703 5.912685 4.755952 3.562436 35 H 6.809655 8.078213 8.404132 7.535999 6.159030 36 H 2.898561 4.227074 5.275314 5.303030 4.311718 37 H 1.085411 2.131282 3.391108 3.874257 3.403978 38 H 2.146108 1.084675 2.159502 3.410205 3.873905 39 H 3.873750 3.410485 2.158317 1.084814 2.147464 40 H 3.397048 3.873749 3.396882 2.142219 1.084527 41 H 8.367148 9.176605 8.799595 7.502378 6.498115 42 H 11.971389 12.987704 12.831032 11.612760 10.471563 43 H 11.046833 12.216715 12.331115 11.278594 10.004510 44 H 6.798350 7.973100 8.295019 7.509535 6.250699 45 H 5.389910 6.443348 6.649803 5.852742 4.671708 46 H 6.402905 7.386545 7.277232 6.131817 4.910141 47 H 6.747115 7.899004 8.071531 7.124627 5.824912 48 H 7.806619 8.904872 8.910323 7.801072 6.525432 26 27 28 29 30 26 C 0.000000 27 C 1.395738 0.000000 28 C 2.408127 1.386641 0.000000 29 C 2.828676 2.432176 1.386582 0.000000 30 C 2.446423 2.789537 2.382455 1.390913 0.000000 31 C 1.395183 2.379457 2.719876 2.393996 1.385128 32 H 5.123567 5.023121 5.582650 6.192700 6.266742 33 H 3.349694 4.190880 4.594476 4.329898 3.505488 34 H 3.189672 3.605257 4.991236 5.874858 5.631662 35 H 2.730114 3.991127 4.939833 5.003107 4.067246 36 H 7.256182 8.303952 9.581466 9.978695 9.132871 37 H 8.384246 9.227665 10.590394 11.205998 10.530960 38 H 10.109962 10.736321 12.122936 12.919473 12.413291 39 H 8.162552 8.251722 9.556349 10.668228 10.607056 40 H 5.880369 6.153291 7.509238 8.503335 8.314526 41 H 2.149217 1.082555 2.147805 3.406709 3.871964 42 H 3.912193 3.407863 2.148802 1.083730 2.164089 43 H 3.413170 3.872927 3.380251 2.164221 1.083953 44 H 2.886479 4.169329 5.142510 5.207096 4.245512 45 H 3.452359 4.429751 5.663904 6.125357 5.460619 46 H 3.366952 3.676534 4.786201 5.527836 5.329522 47 H 4.011891 4.693170 5.619036 5.980392 5.465027 48 H 2.673081 3.129211 3.896204 4.276421 3.952453 31 32 33 34 35 31 C 0.000000 32 H 5.757237 0.000000 33 H 2.927150 4.162106 0.000000 34 H 4.428814 5.343003 5.237533 0.000000 35 H 2.810150 7.019530 4.429970 3.502279 0.000000 36 H 7.772067 9.374209 8.074711 5.289967 5.190198 37 H 9.150696 9.537915 9.184128 5.763887 6.831059 38 H 11.055703 10.491213 10.973461 7.134442 8.951999 39 H 9.438472 8.343298 9.794092 5.010616 8.070083 40 H 7.100613 7.114102 7.731233 2.713403 5.607697 41 H 3.368978 4.895053 4.883785 3.168807 4.475503 42 H 3.388161 6.865713 5.095620 6.928739 6.007459 43 H 2.136758 6.983752 3.771917 6.552545 4.550465 44 H 2.965228 5.171315 2.556058 3.554725 2.462536 45 H 4.145811 4.707147 3.725303 2.417711 3.245378 46 H 4.338606 7.418163 6.386856 2.590284 3.061165 47 H 4.487549 8.573832 6.703907 3.866605 2.511860 48 H 3.169497 7.583629 5.752458 3.683031 2.477100 36 37 38 39 40 36 H 0.000000 37 H 2.232731 0.000000 38 H 4.673070 2.455371 0.000000 39 H 6.325907 4.959039 4.305659 0.000000 40 H 4.797347 4.300956 4.958416 2.472394 0.000000 41 H 8.237636 8.926389 10.234427 7.432137 5.485976 42 H 11.039993 12.288500 13.995238 11.657793 9.532399 43 H 9.621757 11.153646 13.138341 11.556381 9.225887 44 H 5.560171 6.821111 8.793626 8.039178 5.806135 45 H 4.832519 5.591492 7.306742 6.366939 4.284130 46 H 5.849698 6.833034 8.404946 6.367757 4.052727 47 H 5.452441 6.920020 8.816344 7.554676 5.195024 48 H 6.739084 8.085733 9.890802 8.069292 5.696031 41 42 43 44 45 41 H 0.000000 42 H 4.290974 0.000000 43 H 4.955442 2.522703 0.000000 44 H 4.632108 6.216049 4.705938 0.000000 45 H 4.472215 7.182799 6.133117 1.771176 0.000000 46 H 3.471082 6.488716 6.182403 4.678391 4.365541 47 H 4.830410 6.896400 6.074001 4.789838 4.920344 48 H 3.436946 5.176187 4.688481 4.427335 4.788809 46 47 48 46 H 0.000000 47 H 1.773109 0.000000 48 H 1.772076 1.770342 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2417645 0.0696917 0.0646157 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3124.8168582492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Acetone, Eps= 20.493000 Eps(inf)= 1.846337 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.70D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-122387.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 39989403. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1263. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3122 1618. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1263. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2635 48. Error on total polarization charges = 0.00991 SCF Done: E(RM06L) = -1795.28906352 A.U. after 1 cycles NFock= 1 Conv=0.91D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 554 NBasis= 554 NAE= 113 NBE= 113 NFC= 0 NFV= 0 NROrb= 554 NOA= 113 NOB= 113 NVA= 441 NVB= 441 **** Warning!!: The largest alpha MO coefficient is 0.13568323D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 49 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3507 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 20.4930, EpsInf= 1.8463) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.98D-14 1.00D-09 XBig12= 6.26D+02 1.47D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.98D-14 1.00D-09 XBig12= 1.41D+02 2.02D+00. 144 vectors produced by pass 2 Test12= 4.98D-14 1.00D-09 XBig12= 2.77D+00 1.54D-01. 144 vectors produced by pass 3 Test12= 4.98D-14 1.00D-09 XBig12= 2.07D-02 7.29D-03. 144 vectors produced by pass 4 Test12= 4.98D-14 1.00D-09 XBig12= 3.99D-05 4.39D-04. 119 vectors produced by pass 5 Test12= 4.98D-14 1.00D-09 XBig12= 4.55D-08 1.51D-05. 27 vectors produced by pass 6 Test12= 4.98D-14 1.00D-09 XBig12= 3.34D-11 2.90D-07. 3 vectors produced by pass 7 Test12= 4.98D-14 1.00D-09 XBig12= 2.70D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 869 with 147 vectors. Isotropic polarizability for W= 0.000000 379.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -88.59068 -24.54360 -24.53193 -18.99225 -14.28323 Alpha occ. eigenvalues -- -14.21743 -14.21235 -14.19756 -14.18767 -10.15740 Alpha occ. eigenvalues -- -10.15431 -10.15293 -10.14596 -10.12988 -10.12083 Alpha occ. eigenvalues -- -10.11836 -10.11471 -10.11364 -10.10988 -10.10786 Alpha occ. eigenvalues -- -10.10276 -10.09941 -10.09443 -10.09397 -10.09347 Alpha occ. eigenvalues -- -10.08727 -10.08572 -10.08434 -10.08330 -10.07992 Alpha occ. eigenvalues -- -10.06451 -7.94479 -5.85624 -5.85206 -5.84822 Alpha occ. eigenvalues -- -1.21375 -1.20537 -1.04615 -1.01412 -0.95027 Alpha occ. eigenvalues -- -0.87696 -0.87348 -0.84627 -0.84531 -0.81451 Alpha occ. eigenvalues -- -0.79581 -0.78326 -0.77014 -0.74670 -0.73612 Alpha occ. 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0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.000000 20 C -0.000000 -0.000000 -0.000000 -0.000594 0.000003 -0.003783 21 C -0.000000 -0.000000 0.000000 -0.000005 -0.000000 0.001559 22 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000056 23 C 0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 24 C 0.000000 0.000000 -0.000000 0.000019 0.000000 -0.000000 25 C -0.000000 0.000000 -0.000000 0.000064 0.000000 -0.000148 26 C 0.462091 0.000004 -0.001300 0.006481 -0.008275 -0.000000 27 C -0.038945 0.000004 -0.000013 0.000213 -0.000033 0.000000 28 C -0.030688 -0.000000 0.000025 -0.000005 0.000008 -0.000000 29 C -0.039275 -0.000000 0.000071 0.000000 -0.000012 0.000000 30 C 0.523104 0.000000 -0.000423 0.000003 0.000148 -0.000000 31 C 4.588240 0.000000 -0.001788 -0.000110 0.000301 -0.000000 32 H 0.000000 0.500597 -0.000102 0.000000 0.000000 -0.000000 33 H -0.001788 -0.000102 0.478246 -0.000000 -0.000015 -0.000000 34 H -0.000110 0.000000 -0.000000 0.338689 0.000024 -0.000002 35 H 0.000301 0.000000 -0.000015 0.000024 0.570151 -0.000003 36 H -0.000000 -0.000000 -0.000000 -0.000002 -0.000003 0.450813 37 H -0.000000 -0.000000 0.000000 0.000000 -0.000000 0.000531 38 H -0.000000 0.000000 -0.000000 0.000000 -0.000000 0.000001 39 H -0.000000 0.000000 -0.000000 -0.000000 -0.000000 0.000000 40 H -0.000000 -0.000000 0.000000 0.000609 -0.000000 -0.000003 41 H 0.003263 -0.000001 0.000000 -0.000250 -0.000020 0.000000 42 H 0.002026 0.000000 -0.000000 -0.000000 0.000000 -0.000000 43 H -0.029583 -0.000000 0.000039 -0.000000 0.000005 0.000000 44 H 0.000854 0.000006 0.000394 0.000068 0.000135 0.000000 45 H 0.000080 -0.000010 -0.000092 0.002803 0.000206 -0.000002 46 H 0.000023 -0.000000 0.000000 -0.000119 0.004836 -0.000000 47 H 0.000043 -0.000000 0.000000 -0.000060 -0.003396 0.000000 48 H 0.000543 0.000000 0.000000 -0.000014 -0.003788 -0.000000 37 38 39 40 41 42 1 S -0.000024 -0.000000 -0.000000 0.000013 0.000000 -0.000000 2 F -0.000000 0.000000 0.000000 -0.000000 -0.000017 -0.000019 3 F 0.000000 0.000000 0.000000 -0.000000 -0.000803 -0.000951 4 O 0.000000 -0.000000 -0.000000 0.000102 0.011941 0.000000 5 N -0.000000 0.000000 -0.000000 0.000000 -0.000074 0.000000 6 N -0.000000 0.000000 0.000000 -0.000001 0.000106 0.000000 7 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 8 N 0.000006 0.000001 -0.000001 0.008285 0.000004 0.000000 9 N -0.000000 0.000715 0.000709 -0.000000 -0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000050 0.000000 11 C -0.000000 -0.000000 0.000000 -0.000000 -0.000021 -0.000000 12 C 0.000000 -0.000000 -0.000000 0.000005 0.000435 -0.000000 13 C 0.000000 0.000000 0.000000 -0.000016 -0.010202 0.000008 14 C 0.000000 0.000000 -0.000000 0.000005 0.000341 -0.000000 15 C -0.000000 -0.000000 -0.000000 0.000002 0.000040 0.000000 16 C -0.000001 -0.000000 -0.000000 -0.000135 -0.000011 0.000000 17 C 0.003626 0.000001 0.000002 0.000298 0.000000 0.000000 18 C -0.007968 -0.000143 -0.000125 -0.009187 -0.000000 -0.000000 19 C -0.000171 -0.003479 -0.003602 -0.000158 -0.000000 0.000000 20 C -0.034606 0.001487 0.001524 -0.035447 -0.000000 -0.000000 21 C 0.372450 -0.024507 0.000423 0.003821 -0.000000 -0.000000 22 C -0.027348 0.375996 0.003290 0.000491 0.000000 -0.000000 23 C 0.002418 -0.036202 -0.036689 0.002607 -0.000000 0.000000 24 C 0.000559 0.003208 0.376787 -0.031883 0.000000 0.000000 25 C 0.003690 0.000500 -0.024897 0.377162 -0.000000 -0.000000 26 C 0.000000 0.000000 0.000000 -0.000001 -0.027527 0.000230 27 C -0.000000 -0.000000 0.000000 0.000000 0.370661 0.003902 28 C -0.000000 -0.000000 -0.000000 0.000000 -0.033767 -0.030461 29 C 0.000000 0.000000 0.000000 -0.000000 0.004375 0.371669 30 C 0.000000 -0.000000 -0.000000 0.000000 -0.000065 -0.024704 31 C -0.000000 -0.000000 -0.000000 -0.000000 0.003263 0.002026 32 H -0.000000 0.000000 0.000000 -0.000000 -0.000001 0.000000 33 H 0.000000 -0.000000 -0.000000 0.000000 0.000000 -0.000000 34 H 0.000000 0.000000 -0.000000 0.000609 -0.000250 -0.000000 35 H -0.000000 -0.000000 -0.000000 -0.000000 -0.000020 0.000000 36 H 0.000531 0.000001 0.000000 -0.000003 0.000000 -0.000000 37 H 0.530226 -0.003769 0.000017 -0.000146 0.000000 -0.000000 38 H -0.003769 0.500390 -0.000136 0.000016 -0.000000 0.000000 39 H 0.000017 -0.000136 0.501090 -0.003744 0.000000 -0.000000 40 H -0.000146 0.000016 -0.003744 0.521814 0.000000 0.000000 41 H 0.000000 -0.000000 0.000000 0.000000 0.495742 -0.000132 42 H -0.000000 0.000000 -0.000000 0.000000 -0.000132 0.497431 43 H -0.000000 -0.000000 -0.000000 -0.000000 0.000012 -0.004037 44 H -0.000000 0.000000 0.000000 -0.000000 -0.000018 0.000000 45 H -0.000000 0.000000 0.000000 0.000003 -0.000015 0.000000 46 H -0.000000 -0.000000 -0.000000 0.000042 0.000046 -0.000000 47 H 0.000000 -0.000000 0.000000 0.000000 0.000002 -0.000000 48 H 0.000000 0.000000 0.000000 -0.000000 -0.000021 0.000000 43 44 45 46 47 48 1 S 0.000000 0.000204 -0.001130 0.000069 0.001158 -0.000204 2 F -0.000326 0.007473 0.000166 -0.000004 -0.000001 0.000031 3 F -0.000019 -0.000000 -0.000000 0.000000 0.000000 -0.000000 4 O 0.000000 0.003319 -0.003163 0.010603 0.000190 -0.000018 5 N -0.000000 -0.034209 -0.031597 -0.000002 0.000001 0.000000 6 N 0.000000 0.003294 0.001420 -0.000000 0.000000 -0.000000 7 N -0.000000 0.000213 -0.000207 0.000000 0.000000 -0.000000 8 N 0.000000 0.000183 0.001979 0.003820 -0.000063 0.000067 9 N 0.000000 0.000000 -0.000000 -0.000000 0.000000 0.000000 10 C -0.000000 -0.000288 -0.000030 -0.000000 -0.000000 -0.000000 11 C -0.000013 -0.002443 0.003279 -0.000000 0.000000 0.000001 12 C 0.000004 0.376583 0.379417 0.000354 -0.000054 0.000028 13 C -0.000123 -0.033261 -0.034995 -0.006822 0.004441 -0.007442 14 C 0.000001 0.000257 -0.005903 -0.034614 -0.030830 -0.031198 15 C 0.000001 -0.000077 -0.000101 0.388571 0.389197 0.385677 16 C -0.000000 0.000855 0.002672 -0.008793 -0.003932 0.005590 17 C 0.000000 -0.000003 0.000002 0.000000 -0.000057 0.000001 18 C -0.000000 -0.000021 0.000557 0.000022 -0.000016 0.000001 19 C 0.000000 0.000000 0.000000 -0.000000 -0.000000 -0.000000 20 C -0.000000 -0.000001 -0.000037 -0.000006 -0.000000 -0.000000 21 C -0.000000 -0.000000 -0.000002 -0.000000 -0.000000 0.000000 22 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 24 C 0.000000 0.000000 0.000000 0.000000 -0.000000 0.000000 25 C 0.000000 0.000000 -0.000001 -0.000002 0.000000 0.000000 26 C 0.003504 -0.004149 0.005013 -0.001397 -0.000022 0.007361 27 C 0.000363 -0.000253 -0.000037 0.000417 0.000021 -0.000029 28 C 0.001672 0.000002 0.000001 -0.000002 0.000001 -0.000066 29 C -0.022197 -0.000007 -0.000000 -0.000000 -0.000000 -0.000020 30 C 0.368445 0.000210 0.000001 0.000002 0.000000 -0.000063 31 C -0.029583 0.000854 0.000080 0.000023 0.000043 0.000543 32 H -0.000000 0.000006 -0.000010 -0.000000 -0.000000 0.000000 33 H 0.000039 0.000394 -0.000092 0.000000 0.000000 0.000000 34 H -0.000000 0.000068 0.002803 -0.000119 -0.000060 -0.000014 35 H 0.000005 0.000135 0.000206 0.004836 -0.003396 -0.003788 36 H 0.000000 0.000000 -0.000002 -0.000000 0.000000 -0.000000 37 H -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000000 38 H -0.000000 0.000000 0.000000 -0.000000 -0.000000 0.000000 39 H -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 40 H -0.000000 -0.000000 0.000003 0.000042 0.000000 -0.000000 41 H 0.000012 -0.000018 -0.000015 0.000046 0.000002 -0.000021 42 H -0.004037 0.000000 0.000000 -0.000000 -0.000000 0.000000 43 H 0.493782 -0.000001 -0.000000 0.000000 0.000000 -0.000001 44 H -0.000001 0.534943 -0.022185 -0.000016 -0.000007 -0.000004 45 H -0.000000 -0.022185 0.534189 -0.000003 0.000001 -0.000002 46 H 0.000000 -0.000016 -0.000003 0.553273 -0.027057 -0.027055 47 H 0.000000 -0.000007 0.000001 -0.027057 0.548799 -0.026109 48 H -0.000001 -0.000004 -0.000002 -0.027055 -0.026109 0.554889 Mulliken charges: 1 1 S 0.332222 2 F -0.337183 3 F -0.336546 4 O -0.624548 5 N -0.270252 6 N -0.303207 7 N -0.525956 8 N -0.546826 9 N -0.531363 10 C 0.186799 11 C 0.249465 12 C -0.089073 13 C 0.299962 14 C -0.147302 15 C -0.371328 16 C 0.073721 17 C -0.416241 18 C 0.307840 19 C 0.273407 20 C 0.071290 21 C -0.163395 22 C -0.137668 23 C 0.057158 24 C -0.133419 25 C -0.149220 26 C -0.032779 27 C -0.218173 28 C 0.420481 29 C -0.214958 30 C -0.207726 31 C 0.368950 32 H 0.170092 33 H 0.191475 34 H 0.363352 35 H 0.150694 36 H 0.214499 37 H 0.160512 38 H 0.185920 39 H 0.185351 40 H 0.165446 41 H 0.185924 42 H 0.185040 43 H 0.188474 44 H 0.167951 45 H 0.167724 46 H 0.143814 47 H 0.147751 48 H 0.141848 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.332222 2 F -0.337183 3 F -0.336546 4 O -0.261196 5 N -0.270252 6 N -0.303207 7 N -0.525956 8 N -0.546826 9 N -0.531363 10 C 0.356891 11 C 0.440939 12 C 0.246601 13 C 0.299962 14 C 0.003392 15 C 0.062084 16 C 0.073721 17 C -0.201741 18 C 0.307840 19 C 0.273407 20 C 0.071290 21 C -0.002884 22 C 0.048252 23 C 0.057158 24 C 0.051931 25 C 0.016226 26 C -0.032779 27 C -0.032249 28 C 0.420481 29 C -0.029918 30 C -0.019252 31 C 0.368950 APT charges: 1 1 S -0.177476 2 F -0.669000 3 F -0.689051 4 O -0.923708 5 N -0.298828 6 N -0.311278 7 N -0.626379 8 N -0.740962 9 N -0.646194 10 C 0.301939 11 C 0.384065 12 C 0.316163 13 C 0.682709 14 C 0.012251 15 C 0.014341 16 C 0.489791 17 C -0.050555 18 C 0.142132 19 C 0.571601 20 C 0.405303 21 C -0.212464 22 C 0.115358 23 C -0.212441 24 C 0.134581 25 C -0.225933 26 C -0.011129 27 C -0.153664 28 C 0.733510 29 C -0.099078 30 C -0.033493 31 C 0.547133 32 H 0.048821 33 H 0.097349 34 H 0.522466 35 H -0.004000 36 H 0.118379 37 H 0.042959 38 H 0.045720 39 H 0.044121 40 H 0.075214 41 H 0.126413 42 H 0.066521 43 H 0.067629 44 H 0.015904 45 H -0.014730 46 H 0.016123 47 H -0.017831 48 H -0.020299 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S -0.177476 2 F -0.669000 3 F -0.689051 4 O -0.401242 5 N -0.298828 6 N -0.311278 7 N -0.626379 8 N -0.740962 9 N -0.646194 10 C 0.350760 11 C 0.481414 12 C 0.317336 13 C 0.682709 14 C 0.008252 15 C -0.007666 16 C 0.489791 17 C 0.067825 18 C 0.142132 19 C 0.571601 20 C 0.405303 21 C -0.169505 22 C 0.161079 23 C -0.212441 24 C 0.178702 25 C -0.150720 26 C -0.011129 27 C -0.027251 28 C 0.733510 29 C -0.032558 30 C 0.034136 31 C 0.547133 Electronic spatial extent (au): = 100248.0382 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -10.8111 Y= 0.8592 Z= -2.1984 Tot= 11.0658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -194.9526 YY= -196.4590 ZZ= -226.0230 XY= -86.3419 XZ= -83.2953 YZ= 8.3952 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.8589 YY= 9.3526 ZZ= -20.2115 XY= -86.3419 XZ= -83.2953 YZ= 8.3952 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -264.6112 YYY= -5163.8182 ZZZ= -3875.6502 XYY= -895.2207 XXY= -1608.9184 XXZ= -1176.0743 XZZ= -943.8171 YZZ= -1419.9028 YYZ= -1035.3600 XYZ= -502.0554 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3617.2871 YYYY= -95765.5220 ZZZZ= -59162.8107 XXXY= -1847.7598 XXXZ= -2376.4631 YYYX= -10549.7647 YYYZ= -25183.7900 ZZZX= -11706.5608 ZZZY= -22544.8460 XXYY= -15342.8192 XXZZ= -10524.7439 YYZZ= -20236.6295 XXYZ= -8043.4510 YYXZ= -4376.6982 ZZXY= -4918.0545 N-N= 3.124816858249D+03 E-N=-1.045186226046D+04 KE= 1.783676285270D+03 Exact polarizability: 416.940 -90.434 283.109 37.768-113.493 438.767 Approx polarizability: 623.511-159.827 386.532 39.085-147.329 580.253 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100527 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.6702 0.0013 0.0019 0.0022 3.4917 5.3368 Low frequencies --- 15.1908 25.7594 28.1852 Diagonal vibrational polarizability: 103.9240068 101.9060626 101.0886740 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 15.1001 25.7447 28.1779 Red. masses -- 8.3644 6.0933 7.3990 Frc consts -- 0.0011 0.0024 0.0035 IR Inten -- 0.4600 0.2952 0.8769 Atom AN X Y Z X Y Z X Y Z 1 16 -0.08 -0.15 -0.07 0.01 0.08 0.02 -0.04 0.01 0.01 2 9 0.02 0.08 0.08 -0.10 -0.11 -0.05 0.01 0.04 -0.10 3 9 -0.08 0.04 -0.05 0.10 0.19 0.06 -0.00 -0.22 0.03 4 8 -0.04 -0.07 -0.06 -0.04 -0.03 -0.02 -0.03 0.08 0.07 5 7 0.09 -0.10 0.04 -0.02 -0.07 0.02 -0.03 0.04 0.06 6 7 0.08 -0.17 0.03 -0.05 -0.08 0.12 -0.09 0.05 0.27 7 7 0.17 -0.13 0.08 0.08 -0.13 0.03 0.10 -0.00 0.15 8 7 -0.02 0.01 -0.02 -0.03 -0.06 -0.04 -0.03 0.03 -0.01 9 7 0.08 0.25 0.05 0.04 0.06 -0.03 0.11 0.04 -0.14 10 6 0.13 -0.18 0.05 0.01 -0.12 0.12 -0.00 0.02 0.31 11 6 0.14 -0.07 0.07 0.05 -0.10 -0.03 0.08 0.01 0.00 12 6 0.05 -0.05 0.02 -0.06 -0.04 -0.02 -0.08 0.08 -0.01 13 6 -0.01 -0.02 -0.01 -0.04 -0.04 -0.03 -0.04 0.06 0.02 14 6 -0.04 0.02 -0.02 -0.03 -0.06 -0.03 -0.04 0.05 0.00 15 6 -0.09 0.04 -0.06 -0.01 -0.06 -0.02 -0.02 0.05 -0.00 16 6 -0.04 -0.03 -0.03 -0.03 -0.04 -0.02 -0.04 0.04 -0.00 17 6 -0.08 -0.14 -0.07 0.03 0.10 0.02 -0.02 -0.00 -0.00 18 6 -0.04 -0.05 -0.04 -0.00 0.02 -0.01 -0.02 0.01 -0.02 19 6 0.05 0.20 0.04 0.03 0.05 -0.03 0.08 0.03 -0.11 20 6 -0.02 0.00 -0.02 0.00 0.02 -0.01 -0.00 0.01 -0.04 21 6 -0.05 -0.04 -0.04 0.09 0.18 0.02 0.02 -0.03 -0.04 22 6 -0.03 0.02 -0.02 0.09 0.19 0.02 0.04 -0.03 -0.06 23 6 0.03 0.13 0.01 0.02 0.04 -0.02 0.05 0.02 -0.09 24 6 0.05 0.17 0.03 -0.06 -0.12 -0.06 0.03 0.06 -0.09 25 6 0.03 0.11 0.01 -0.07 -0.13 -0.06 0.00 0.05 -0.06 26 6 -0.02 0.02 -0.00 -0.03 -0.02 -0.02 -0.00 0.01 0.00 27 6 -0.05 0.01 -0.03 0.02 0.06 0.01 -0.01 -0.06 0.03 28 6 -0.05 0.05 -0.02 0.05 0.10 0.03 0.00 -0.15 -0.00 29 6 -0.04 0.10 0.03 0.02 0.08 0.02 0.02 -0.17 -0.06 30 6 -0.01 0.11 0.06 -0.03 -0.00 -0.01 0.03 -0.10 -0.09 31 6 -0.00 0.07 0.04 -0.05 -0.05 -0.03 0.01 -0.01 -0.06 32 1 0.14 -0.24 0.05 0.00 -0.13 0.19 -0.02 0.02 0.46 33 1 0.16 -0.02 0.09 0.09 -0.10 -0.12 0.14 -0.00 -0.15 34 1 -0.02 -0.06 -0.05 -0.04 -0.04 -0.03 -0.06 0.08 0.07 35 1 -0.02 0.05 0.01 -0.04 -0.07 -0.04 -0.04 0.05 -0.00 36 1 -0.09 -0.20 -0.09 0.05 0.15 0.05 -0.02 -0.02 -0.00 37 1 -0.09 -0.12 -0.06 0.15 0.30 0.05 0.01 -0.07 -0.02 38 1 -0.05 -0.02 -0.03 0.16 0.31 0.05 0.06 -0.06 -0.06 39 1 0.10 0.25 0.05 -0.12 -0.24 -0.09 0.03 0.09 -0.11 40 1 0.05 0.14 0.02 -0.14 -0.25 -0.09 -0.01 0.08 -0.06 41 1 -0.06 -0.03 -0.07 0.04 0.09 0.02 -0.03 -0.06 0.07 42 1 -0.04 0.13 0.04 0.05 0.12 0.04 0.03 -0.24 -0.08 43 1 0.01 0.14 0.09 -0.05 -0.03 -0.02 0.04 -0.11 -0.14 44 1 0.07 -0.01 0.05 -0.04 -0.02 -0.06 -0.07 0.10 -0.09 45 1 0.04 -0.09 0.01 -0.10 -0.04 -0.02 -0.17 0.09 0.01 46 1 -0.11 0.01 -0.09 -0.01 -0.06 0.00 -0.01 0.07 -0.02 47 1 -0.11 0.07 -0.06 -0.01 -0.07 -0.04 -0.01 0.03 0.01 48 1 -0.10 0.07 -0.05 0.01 -0.07 -0.02 -0.05 0.06 -0.00 4 5 6 A A A Frequencies -- 30.6090 34.0277 43.4427 Red. masses -- 6.0395 7.2738 6.2102 Frc consts -- 0.0033 0.0050 0.0069 IR Inten -- 0.3770 2.2371 0.3538 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.00 -0.05 0.08 -0.00 -0.04 0.07 0.21 0.03 2 9 0.10 0.10 0.08 -0.08 -0.06 0.00 0.02 -0.03 0.02 3 9 -0.13 -0.13 -0.11 -0.14 0.07 -0.14 -0.00 0.01 -0.03 4 8 0.04 -0.03 -0.03 0.08 0.08 -0.06 -0.00 -0.09 -0.05 5 7 -0.01 -0.01 0.06 0.03 0.01 0.01 -0.03 -0.08 0.03 6 7 0.01 -0.00 -0.01 -0.01 0.03 0.17 -0.02 -0.07 -0.01 7 7 -0.10 0.11 0.18 0.12 -0.03 0.06 -0.09 0.02 0.14 8 7 0.01 -0.05 -0.05 0.09 0.01 -0.00 -0.05 -0.11 -0.05 9 7 -0.02 0.07 0.05 -0.16 -0.12 0.13 0.04 0.08 -0.02 10 6 -0.04 0.07 0.07 0.05 0.01 0.19 -0.05 -0.02 0.06 11 6 -0.07 0.05 0.17 0.11 -0.03 -0.05 -0.07 -0.02 0.12 12 6 0.03 -0.06 0.03 0.00 0.02 -0.04 -0.00 -0.11 0.00 13 6 0.04 -0.02 -0.01 0.03 0.03 -0.04 0.00 -0.08 -0.03 14 6 0.04 -0.03 -0.04 0.08 -0.03 -0.03 -0.00 -0.08 -0.05 15 6 0.06 -0.02 -0.06 0.14 -0.05 -0.00 0.03 -0.10 -0.02 16 6 0.02 -0.04 -0.05 0.09 -0.01 -0.02 -0.01 -0.03 -0.04 17 6 0.01 0.00 -0.04 0.07 0.03 -0.02 0.05 0.21 0.03 18 6 0.01 -0.02 -0.04 0.07 0.03 -0.00 -0.01 0.02 -0.01 19 6 -0.02 0.05 0.03 -0.10 -0.08 0.10 0.02 0.05 -0.02 20 6 -0.00 -0.01 -0.03 0.05 0.03 0.03 -0.02 -0.00 -0.02 21 6 0.06 0.16 0.01 -0.02 -0.00 0.01 -0.08 -0.15 -0.05 22 6 0.05 0.18 0.03 -0.06 -0.03 0.03 -0.07 -0.13 -0.05 23 6 -0.01 0.02 0.01 -0.04 -0.03 0.08 0.00 0.02 -0.02 24 6 -0.07 -0.15 -0.03 0.03 0.02 0.10 0.05 0.15 0.01 25 6 -0.07 -0.17 -0.04 0.07 0.05 0.07 0.04 0.13 0.01 26 6 0.03 0.01 0.00 -0.03 0.03 -0.05 0.01 -0.04 -0.02 27 6 -0.03 -0.05 -0.05 -0.04 0.06 -0.09 -0.00 -0.04 -0.03 28 6 -0.06 -0.07 -0.06 -0.12 0.04 -0.10 0.00 0.00 -0.02 29 6 -0.04 -0.01 -0.01 -0.18 -0.02 -0.08 0.02 0.03 0.01 30 6 0.02 0.05 0.04 -0.17 -0.05 -0.04 0.02 0.02 0.02 31 6 0.05 0.05 0.04 -0.09 -0.02 -0.03 0.02 -0.02 0.01 32 1 -0.04 0.10 0.04 0.04 0.02 0.31 -0.05 0.00 0.05 33 1 -0.10 0.06 0.24 0.15 -0.05 -0.18 -0.09 -0.02 0.17 34 1 0.04 -0.05 -0.04 0.12 0.08 -0.06 -0.01 -0.12 -0.07 35 1 0.04 -0.03 -0.05 0.05 -0.08 -0.04 0.00 -0.09 -0.08 36 1 0.01 0.02 -0.04 0.06 0.04 -0.03 0.09 0.36 0.08 37 1 0.12 0.30 0.02 -0.04 -0.02 -0.03 -0.14 -0.28 -0.07 38 1 0.10 0.32 0.05 -0.12 -0.07 0.02 -0.12 -0.24 -0.07 39 1 -0.13 -0.27 -0.04 0.04 0.03 0.13 0.11 0.26 0.03 40 1 -0.12 -0.30 -0.07 0.12 0.08 0.09 0.09 0.23 0.03 41 1 -0.05 -0.10 -0.08 0.00 0.10 -0.10 -0.01 -0.06 -0.05 42 1 -0.07 -0.03 -0.02 -0.24 -0.04 -0.09 0.02 0.06 0.02 43 1 0.04 0.09 0.07 -0.21 -0.09 -0.03 0.03 0.05 0.05 44 1 0.02 -0.08 0.08 0.01 0.03 -0.08 -0.01 -0.12 0.03 45 1 0.06 -0.10 0.01 -0.04 0.02 -0.04 0.01 -0.14 -0.01 46 1 0.06 -0.02 -0.05 0.16 -0.01 0.02 0.01 -0.11 0.03 47 1 0.06 -0.02 -0.08 0.16 -0.09 -0.00 0.01 -0.09 -0.05 48 1 0.08 -0.01 -0.05 0.14 -0.07 -0.01 0.08 -0.13 -0.03 7 8 9 A A A Frequencies -- 60.6895 77.0500 79.6105 Red. masses -- 9.2315 6.5252 5.9892 Frc consts -- 0.0200 0.0228 0.0224 IR Inten -- 2.6503 0.3580 0.7366 Atom AN X Y Z X Y Z X Y Z 1 16 0.07 0.12 0.04 -0.02 0.00 0.01 0.05 -0.01 0.09 2 9 -0.02 0.01 0.01 -0.08 -0.13 -0.07 -0.01 0.07 -0.11 3 9 -0.03 0.01 -0.01 0.07 0.09 0.02 0.04 -0.03 0.01 4 8 0.03 0.08 0.04 -0.01 -0.05 -0.03 -0.10 -0.03 -0.07 5 7 0.03 0.07 -0.01 0.10 -0.00 -0.03 -0.04 -0.01 -0.06 6 7 0.02 0.09 0.04 0.12 -0.07 -0.17 -0.05 -0.01 -0.00 7 7 0.06 -0.02 -0.13 0.03 0.18 0.25 -0.01 0.04 0.07 8 7 -0.02 -0.13 -0.03 0.00 0.05 0.02 0.03 -0.04 -0.04 9 7 0.12 0.37 0.16 0.02 0.03 -0.00 -0.11 -0.00 0.23 10 6 0.04 0.04 -0.04 0.08 0.04 0.00 -0.04 0.01 0.07 11 6 0.05 0.01 -0.11 0.04 0.15 0.22 -0.01 0.03 -0.01 12 6 0.02 0.08 0.01 0.08 0.01 -0.03 -0.06 0.01 -0.08 13 6 0.03 0.07 0.03 0.02 0.01 -0.01 -0.08 -0.00 -0.06 14 6 0.04 0.05 0.03 -0.01 0.07 0.03 -0.09 0.04 0.01 15 6 0.05 0.07 0.00 -0.11 0.08 0.02 -0.24 0.09 -0.05 16 6 0.03 0.01 0.01 0.00 0.05 0.03 0.01 -0.01 0.01 17 6 -0.00 -0.05 -0.01 -0.02 -0.03 0.00 0.11 -0.04 0.04 18 6 -0.04 -0.16 -0.04 -0.01 -0.00 0.01 0.09 -0.05 -0.02 19 6 0.04 0.13 0.08 0.00 0.01 -0.00 -0.02 -0.02 0.12 20 6 -0.09 -0.24 -0.05 -0.02 -0.01 0.00 0.10 -0.05 -0.03 21 6 -0.10 -0.22 -0.05 -0.01 -0.01 0.00 0.06 -0.03 -0.03 22 6 -0.07 -0.14 -0.02 -0.01 -0.01 0.00 0.03 -0.02 0.00 23 6 -0.04 -0.09 0.01 -0.01 -0.01 -0.00 0.04 -0.03 0.05 24 6 -0.07 -0.19 -0.01 -0.02 -0.03 -0.01 0.09 -0.05 0.06 25 6 -0.09 -0.26 -0.04 -0.03 -0.03 -0.01 0.11 -0.06 0.02 26 6 0.01 0.05 0.02 0.01 -0.01 -0.02 -0.06 -0.01 -0.07 27 6 0.01 0.05 0.02 0.05 0.06 0.01 -0.06 -0.04 -0.05 28 6 -0.03 0.01 -0.00 0.02 0.01 -0.02 0.03 -0.00 -0.02 29 6 -0.07 -0.04 -0.02 -0.08 -0.14 -0.07 0.11 0.08 -0.03 30 6 -0.06 -0.04 -0.01 -0.12 -0.19 -0.10 0.09 0.10 -0.06 31 6 -0.02 0.01 0.01 -0.06 -0.10 -0.06 0.00 0.05 -0.08 32 1 0.04 0.04 -0.02 0.09 0.01 -0.06 -0.04 0.02 0.12 33 1 0.07 -0.02 -0.17 0.01 0.22 0.37 0.00 0.04 -0.03 34 1 0.02 0.03 0.01 -0.00 -0.01 -0.02 -0.09 -0.03 -0.07 35 1 0.03 0.05 0.04 0.01 0.10 0.07 -0.09 0.09 0.11 36 1 -0.01 -0.03 -0.02 -0.03 -0.07 -0.01 0.14 -0.05 0.06 37 1 -0.11 -0.23 -0.07 -0.01 -0.00 0.01 0.06 -0.02 -0.06 38 1 -0.07 -0.09 -0.02 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 39 1 -0.05 -0.17 0.01 -0.03 -0.03 -0.01 0.10 -0.05 0.09 40 1 -0.09 -0.30 -0.05 -0.03 -0.03 -0.01 0.15 -0.07 0.03 41 1 0.03 0.08 0.03 0.11 0.14 0.04 -0.10 -0.09 -0.04 42 1 -0.10 -0.08 -0.03 -0.12 -0.19 -0.10 0.17 0.12 -0.00 43 1 -0.09 -0.07 -0.02 -0.19 -0.29 -0.14 0.14 0.16 -0.06 44 1 0.02 0.08 0.00 0.10 0.04 -0.03 -0.04 0.03 -0.09 45 1 0.02 0.10 0.02 0.06 0.02 -0.02 -0.08 0.02 -0.07 46 1 0.06 0.08 -0.02 -0.13 0.03 -0.03 -0.23 0.05 -0.19 47 1 0.06 0.05 0.01 -0.13 0.12 0.05 -0.24 0.10 0.03 48 1 0.02 0.09 0.01 -0.14 0.09 0.02 -0.37 0.14 -0.04 10 11 12 A A A Frequencies -- 96.8848 108.8788 138.7373 Red. masses -- 5.4857 4.6746 5.9894 Frc consts -- 0.0303 0.0326 0.0679 IR Inten -- 0.5255 0.4139 5.6165 Atom AN X Y Z X Y Z X Y Z 1 16 -0.04 -0.02 0.02 -0.01 -0.02 0.01 0.06 0.00 -0.05 2 9 0.03 -0.05 0.01 -0.05 0.03 -0.10 0.02 0.05 -0.04 3 9 -0.00 0.05 -0.09 -0.01 -0.04 -0.02 0.01 0.01 -0.02 4 8 0.02 -0.11 -0.08 0.00 0.11 0.00 0.00 0.02 -0.03 5 7 0.07 -0.02 -0.12 -0.04 0.02 -0.05 -0.04 0.01 0.04 6 7 0.05 0.14 0.07 -0.05 -0.12 -0.11 -0.04 -0.02 0.02 7 7 -0.02 0.10 0.02 0.06 0.02 0.09 -0.02 -0.04 -0.02 8 7 -0.00 0.06 0.08 0.02 0.05 0.06 0.04 -0.10 0.01 9 7 0.11 0.04 -0.09 0.10 0.04 -0.03 0.26 -0.09 -0.24 10 6 -0.00 0.21 0.15 0.02 -0.11 -0.03 -0.02 -0.04 -0.02 11 6 0.03 -0.04 -0.14 0.02 0.10 0.08 -0.03 -0.01 0.02 12 6 0.10 -0.05 -0.08 -0.10 0.07 -0.08 -0.03 -0.01 0.01 13 6 0.03 -0.08 -0.05 -0.04 0.04 -0.03 0.00 0.02 -0.02 14 6 0.00 -0.01 0.04 0.02 -0.05 0.01 0.01 0.01 -0.01 15 6 -0.09 -0.06 0.11 0.17 -0.14 0.13 -0.11 0.13 -0.17 16 6 0.00 0.05 0.06 0.02 0.02 0.04 0.06 -0.08 -0.02 17 6 -0.06 -0.03 0.03 -0.02 -0.01 0.02 0.02 0.02 -0.01 18 6 -0.04 0.02 0.06 -0.00 0.02 0.05 0.00 -0.04 0.02 19 6 0.02 0.00 -0.02 0.02 -0.01 0.01 0.02 -0.02 0.06 20 6 -0.06 -0.01 0.06 -0.02 -0.01 0.05 -0.04 -0.02 0.10 21 6 -0.04 -0.02 0.06 -0.02 -0.03 0.05 -0.07 0.01 0.10 22 6 -0.03 -0.03 0.04 -0.02 -0.05 0.04 -0.09 0.02 0.14 23 6 -0.03 -0.03 0.02 -0.02 -0.05 0.03 -0.08 0.01 0.18 24 6 -0.06 -0.03 0.01 -0.04 -0.06 0.02 -0.06 -0.00 0.18 25 6 -0.07 -0.02 0.03 -0.04 -0.04 0.04 -0.03 -0.02 0.15 26 6 -0.00 -0.09 -0.06 -0.06 0.01 -0.05 0.01 0.04 -0.02 27 6 -0.01 -0.08 -0.09 -0.06 -0.02 -0.05 0.02 0.04 -0.02 28 6 0.01 0.02 -0.06 -0.00 0.01 -0.03 0.01 0.01 -0.03 29 6 0.05 0.11 0.01 0.08 0.10 -0.02 -0.01 -0.02 -0.05 30 6 0.05 0.07 0.03 0.07 0.11 -0.03 -0.00 -0.01 -0.05 31 6 0.02 -0.03 -0.01 -0.01 0.05 -0.06 0.01 0.03 -0.04 32 1 -0.04 0.34 0.29 0.03 -0.21 -0.06 -0.02 -0.06 -0.04 33 1 0.04 -0.16 -0.27 0.04 0.22 0.15 -0.03 -0.00 0.03 34 1 0.04 -0.07 -0.06 0.04 0.14 0.02 0.02 0.01 -0.04 35 1 0.03 0.01 0.03 -0.03 -0.14 -0.07 0.01 0.06 0.11 36 1 -0.09 -0.07 0.01 -0.04 -0.03 0.01 0.00 0.08 -0.01 37 1 -0.03 -0.02 0.08 -0.01 -0.03 0.06 -0.08 0.01 0.07 38 1 -0.01 -0.03 0.05 -0.01 -0.05 0.04 -0.12 0.05 0.14 39 1 -0.07 -0.04 -0.01 -0.05 -0.06 0.01 -0.05 -0.01 0.21 40 1 -0.09 -0.02 0.03 -0.05 -0.03 0.04 0.01 -0.04 0.15 41 1 -0.03 -0.12 -0.13 -0.09 -0.06 -0.05 0.02 0.05 -0.01 42 1 0.07 0.19 0.04 0.13 0.15 0.01 -0.02 -0.05 -0.06 43 1 0.08 0.13 0.08 0.11 0.17 -0.03 -0.01 -0.03 -0.06 44 1 0.09 -0.07 -0.03 -0.07 0.10 -0.17 -0.04 -0.02 0.00 45 1 0.16 -0.04 -0.08 -0.18 0.10 -0.06 -0.04 -0.03 0.00 46 1 -0.14 -0.12 0.14 0.20 -0.06 0.26 -0.04 0.14 -0.43 47 1 -0.14 0.02 0.15 0.20 -0.19 0.12 -0.05 0.08 -0.09 48 1 -0.08 -0.13 0.09 0.23 -0.24 0.10 -0.31 0.29 -0.14 13 14 15 A A A Frequencies -- 148.8467 159.1420 178.3356 Red. masses -- 8.4761 7.4564 7.4401 Frc consts -- 0.1106 0.1113 0.1394 IR Inten -- 8.2663 0.0741 1.6638 Atom AN X Y Z X Y Z X Y Z 1 16 -0.02 -0.07 -0.01 -0.02 0.05 0.07 0.00 -0.06 -0.05 2 9 0.14 0.18 0.01 0.16 0.29 0.02 0.01 0.17 0.09 3 9 0.08 0.10 -0.01 0.11 0.16 0.04 0.06 0.03 0.23 4 8 0.00 -0.04 -0.09 -0.02 -0.01 -0.05 -0.07 -0.02 0.02 5 7 -0.08 -0.04 0.11 -0.00 -0.01 -0.04 0.08 -0.03 -0.21 6 7 -0.07 -0.04 0.08 -0.01 -0.00 -0.01 0.06 0.02 -0.10 7 7 -0.09 -0.12 -0.03 0.00 0.00 0.00 0.07 0.12 0.05 8 7 0.09 0.25 0.07 -0.08 -0.12 -0.01 0.00 -0.06 -0.05 9 7 0.07 0.20 0.08 -0.05 -0.15 -0.02 0.06 0.08 -0.01 10 6 -0.08 -0.08 -0.01 -0.01 0.01 0.02 0.05 0.10 0.05 11 6 -0.09 -0.09 0.04 0.00 -0.01 -0.03 0.09 0.03 -0.11 12 6 -0.02 -0.09 0.06 0.00 -0.01 -0.02 0.02 0.03 -0.07 13 6 0.01 -0.01 -0.04 -0.02 -0.00 -0.03 -0.08 -0.03 0.01 14 6 -0.00 0.02 -0.01 -0.01 -0.03 0.02 -0.04 -0.10 -0.05 15 6 -0.07 -0.03 0.06 0.06 -0.13 0.15 0.09 -0.04 -0.14 16 6 0.03 0.09 0.02 -0.04 0.01 0.04 -0.03 -0.13 -0.07 17 6 0.05 0.10 0.04 -0.07 -0.14 0.00 0.08 0.14 0.02 18 6 0.09 0.21 0.06 -0.08 -0.17 -0.02 0.06 0.09 -0.00 19 6 -0.02 -0.06 -0.01 0.03 0.04 0.03 -0.03 -0.04 0.00 20 6 0.06 0.11 0.03 -0.05 -0.11 -0.01 0.05 0.08 0.01 21 6 0.02 -0.00 0.01 -0.00 -0.03 0.01 0.00 0.04 -0.01 22 6 -0.05 -0.16 -0.04 0.06 0.10 0.04 -0.06 -0.05 -0.01 23 6 -0.07 -0.19 -0.05 0.07 0.13 0.05 -0.06 -0.09 -0.00 24 6 -0.06 -0.15 -0.05 0.05 0.09 0.04 -0.03 -0.06 0.01 25 6 0.01 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.03 0.01 26 6 0.03 0.03 -0.03 -0.03 0.01 -0.04 -0.13 -0.05 0.03 27 6 0.04 0.05 -0.03 -0.03 0.00 -0.05 -0.14 -0.09 0.07 28 6 0.02 0.01 -0.05 -0.01 0.00 -0.05 -0.06 -0.05 0.10 29 6 -0.07 -0.12 -0.11 -0.09 -0.13 -0.12 -0.05 -0.07 0.06 30 6 -0.05 -0.09 -0.09 -0.06 -0.09 -0.11 -0.06 -0.04 0.03 31 6 0.04 0.04 -0.04 0.01 0.06 -0.05 -0.08 0.01 0.05 32 1 -0.07 -0.09 -0.06 -0.01 0.02 0.05 0.03 0.15 0.17 33 1 -0.10 -0.11 0.06 0.01 -0.01 -0.05 0.10 0.02 -0.17 34 1 0.06 0.02 -0.04 -0.02 -0.04 -0.07 -0.08 -0.03 0.02 35 1 0.01 0.03 -0.02 -0.03 -0.06 -0.06 -0.07 -0.13 -0.05 36 1 0.04 0.03 0.02 -0.06 -0.15 0.00 0.12 0.24 0.05 37 1 0.04 0.04 0.03 -0.02 -0.06 0.00 0.01 0.06 -0.02 38 1 -0.06 -0.21 -0.05 0.08 0.15 0.05 -0.09 -0.08 -0.02 39 1 -0.09 -0.20 -0.07 0.07 0.13 0.05 -0.03 -0.09 0.02 40 1 0.02 0.06 0.01 -0.02 -0.07 0.00 0.06 0.05 0.02 41 1 0.07 0.09 -0.02 -0.01 0.04 -0.03 -0.16 -0.10 0.09 42 1 -0.12 -0.20 -0.14 -0.12 -0.20 -0.15 -0.02 -0.07 0.07 43 1 -0.08 -0.14 -0.11 -0.08 -0.11 -0.13 -0.03 -0.01 0.01 44 1 -0.05 -0.13 0.11 0.00 -0.01 0.01 0.05 0.09 -0.06 45 1 0.01 -0.16 0.02 0.03 -0.03 -0.03 0.06 0.11 -0.05 46 1 -0.12 -0.08 0.12 -0.01 -0.15 0.37 0.19 0.07 -0.22 47 1 -0.12 0.05 0.07 0.01 -0.06 0.07 0.17 -0.18 -0.14 48 1 -0.02 -0.09 0.05 0.26 -0.26 0.12 0.01 0.04 -0.12 16 17 18 A A A Frequencies -- 192.0357 207.0912 219.4448 Red. masses -- 4.7435 4.0104 1.5862 Frc consts -- 0.1031 0.1013 0.0450 IR Inten -- 2.3133 6.9023 0.0599 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 -0.00 -0.00 -0.04 -0.01 -0.03 -0.04 -0.02 0.02 2 9 0.16 -0.05 0.13 -0.04 0.05 -0.09 0.02 -0.01 -0.01 3 9 0.01 0.13 -0.12 0.00 -0.02 0.00 -0.02 0.00 -0.05 4 8 0.02 0.05 0.14 0.02 0.00 -0.05 -0.02 -0.01 0.02 5 7 -0.09 0.06 -0.08 0.05 -0.03 0.03 -0.01 0.02 -0.02 6 7 -0.12 -0.04 -0.05 0.06 0.02 0.01 -0.01 0.01 -0.01 7 7 0.07 0.01 0.03 -0.03 -0.00 -0.01 0.02 0.01 -0.00 8 7 -0.02 -0.02 0.03 -0.05 -0.07 0.08 -0.05 -0.05 -0.01 9 7 -0.04 0.00 0.05 -0.07 -0.01 0.14 0.02 0.00 0.03 10 6 -0.02 -0.07 0.02 0.01 0.04 -0.01 0.01 0.00 0.00 11 6 0.02 0.10 -0.04 -0.00 -0.05 0.02 0.01 0.03 -0.01 12 6 -0.10 0.07 -0.09 0.04 -0.03 0.03 -0.01 0.02 -0.01 13 6 0.01 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.01 14 6 -0.00 -0.01 0.01 0.02 -0.04 0.01 -0.02 -0.01 -0.02 15 6 -0.06 0.04 -0.06 0.06 0.05 -0.11 0.01 0.03 -0.06 16 6 -0.00 -0.03 0.01 -0.00 -0.08 0.01 -0.05 -0.05 -0.02 17 6 -0.03 0.03 0.02 -0.08 0.08 0.05 0.00 0.05 0.04 18 6 -0.03 0.01 0.04 -0.09 0.01 0.10 -0.01 0.01 0.02 19 6 0.03 -0.01 -0.02 0.10 -0.03 -0.04 0.02 -0.03 0.01 20 6 -0.02 0.00 0.03 -0.07 0.00 0.11 0.00 0.02 0.02 21 6 0.01 -0.01 0.03 0.03 -0.05 0.13 0.02 -0.00 0.03 22 6 0.04 -0.02 0.00 0.13 -0.06 0.03 0.02 -0.02 0.02 23 6 0.04 -0.01 -0.03 0.11 -0.02 -0.06 0.02 -0.03 0.01 24 6 0.00 0.01 -0.04 -0.00 0.02 -0.08 0.00 -0.01 0.01 25 6 -0.03 0.01 -0.00 -0.09 0.03 0.02 0.00 0.01 0.02 26 6 0.07 -0.10 -0.02 -0.02 0.04 -0.01 0.03 0.02 0.00 27 6 0.05 -0.11 -0.07 -0.02 0.04 -0.01 0.04 0.04 0.00 28 6 0.01 -0.02 -0.05 -0.00 0.02 -0.02 0.02 0.02 -0.01 29 6 -0.03 -0.02 0.01 0.01 0.01 -0.05 -0.00 -0.00 -0.01 30 6 -0.00 -0.04 0.05 0.01 0.02 -0.05 0.01 -0.00 -0.00 31 6 0.08 -0.07 0.04 -0.01 0.04 -0.05 0.03 0.01 -0.00 32 1 -0.02 -0.16 0.06 0.01 0.08 -0.03 0.01 -0.01 0.01 33 1 0.06 0.19 -0.05 -0.03 -0.09 0.03 0.02 0.04 -0.02 34 1 -0.02 0.08 0.14 0.06 0.02 -0.04 -0.05 -0.03 0.01 35 1 0.00 0.01 0.05 0.01 -0.04 0.05 -0.01 -0.00 -0.02 36 1 -0.03 0.05 0.02 -0.10 0.16 0.05 0.02 0.09 0.05 37 1 0.02 -0.03 0.06 0.04 -0.11 0.22 0.02 -0.01 0.05 38 1 0.07 -0.04 0.01 0.22 -0.10 0.05 0.02 -0.03 0.02 39 1 -0.01 0.02 -0.07 -0.03 0.05 -0.18 -0.00 -0.01 -0.01 40 1 -0.06 0.02 -0.01 -0.18 0.06 0.00 0.00 0.02 0.02 41 1 0.06 -0.11 -0.10 -0.02 0.05 -0.01 0.05 0.05 0.00 42 1 -0.05 0.02 0.02 0.02 -0.00 -0.05 -0.02 -0.02 -0.02 43 1 -0.01 -0.03 0.11 0.01 0.01 -0.07 -0.01 -0.02 -0.00 44 1 -0.10 0.05 -0.15 0.05 -0.02 0.04 -0.01 0.02 -0.03 45 1 -0.15 0.14 -0.06 0.05 -0.06 0.02 -0.02 0.04 -0.00 46 1 0.13 0.19 -0.38 0.26 0.22 -0.40 -0.27 -0.25 0.29 47 1 0.10 -0.14 0.18 0.24 -0.18 0.04 -0.23 0.30 -0.48 48 1 -0.45 0.12 -0.05 -0.26 0.18 -0.08 0.57 0.05 -0.03 19 20 21 A A A Frequencies -- 233.3298 257.9162 278.6426 Red. masses -- 3.7035 5.0087 6.7699 Frc consts -- 0.1188 0.1963 0.3097 IR Inten -- 1.6196 0.2320 0.7098 Atom AN X Y Z X Y Z X Y Z 1 16 -0.09 -0.04 0.15 -0.00 0.02 -0.04 -0.10 0.08 -0.06 2 9 0.03 -0.02 -0.03 0.01 0.01 0.04 0.01 -0.06 0.06 3 9 -0.02 0.02 -0.10 -0.08 -0.12 -0.02 0.02 0.02 0.03 4 8 -0.05 -0.01 0.03 -0.07 -0.10 -0.03 -0.11 -0.08 -0.03 5 7 0.04 -0.01 0.03 -0.04 -0.04 -0.17 -0.01 -0.02 0.00 6 7 0.06 0.03 0.02 -0.07 -0.05 -0.08 -0.01 -0.01 0.01 7 7 -0.01 0.00 -0.02 0.02 0.03 0.05 -0.02 -0.01 0.01 8 7 -0.09 -0.03 -0.06 0.01 0.03 0.00 -0.02 0.26 -0.01 9 7 0.04 0.03 -0.04 0.02 -0.03 0.03 0.10 -0.16 0.08 10 6 0.02 0.04 -0.01 -0.03 -0.01 0.06 -0.02 -0.01 0.01 11 6 0.01 -0.03 0.02 0.01 0.01 -0.11 -0.02 -0.02 0.00 12 6 0.03 -0.00 0.03 -0.03 -0.01 -0.05 0.00 -0.01 0.00 13 6 -0.02 0.01 0.01 -0.02 -0.03 -0.02 -0.04 0.02 -0.03 14 6 -0.06 -0.00 -0.01 -0.03 -0.02 -0.04 -0.05 0.08 -0.07 15 6 0.13 -0.00 -0.03 -0.04 -0.09 0.05 0.18 0.10 -0.10 16 6 -0.13 -0.02 -0.00 0.01 0.03 -0.01 -0.07 0.17 -0.05 17 6 0.05 -0.01 0.08 -0.02 0.00 -0.03 -0.05 0.04 -0.08 18 6 0.02 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.10 -0.04 19 6 -0.06 -0.02 0.02 0.03 -0.00 0.02 0.14 0.01 0.16 20 6 0.06 0.03 -0.05 -0.01 -0.01 0.00 -0.00 -0.06 -0.05 21 6 0.01 0.05 -0.05 0.01 -0.02 0.01 0.02 -0.13 -0.04 22 6 -0.06 0.01 -0.02 0.02 -0.01 0.01 0.06 -0.01 0.03 23 6 -0.07 -0.03 0.02 0.03 0.00 0.02 0.13 0.04 0.14 24 6 0.00 -0.02 0.04 0.01 -0.01 0.01 0.05 -0.05 0.10 25 6 0.07 0.01 -0.00 -0.00 -0.02 0.01 0.02 -0.14 0.03 26 6 0.04 0.02 -0.01 0.08 0.12 0.05 -0.01 -0.03 -0.02 27 6 0.06 0.05 -0.02 0.20 0.29 0.14 -0.05 -0.10 -0.03 28 6 0.03 0.02 -0.04 0.07 0.10 0.06 -0.02 -0.04 0.00 29 6 0.01 0.01 -0.04 -0.03 -0.03 0.01 0.00 0.00 0.03 30 6 0.02 0.00 -0.03 -0.00 0.01 0.02 -0.01 -0.01 0.01 31 6 0.04 0.00 -0.03 0.04 0.07 0.04 -0.01 -0.03 0.00 32 1 0.02 0.07 -0.03 -0.04 -0.01 0.17 -0.02 -0.00 0.01 33 1 -0.01 -0.06 0.03 0.05 0.02 -0.17 -0.02 -0.03 -0.00 34 1 -0.10 -0.05 0.00 -0.08 -0.07 -0.02 -0.14 -0.03 -0.00 35 1 -0.07 -0.04 -0.08 -0.04 -0.05 -0.04 -0.05 0.04 -0.16 36 1 0.12 0.00 0.13 -0.03 -0.00 -0.04 -0.08 -0.06 -0.11 37 1 0.01 0.09 -0.09 0.01 -0.04 0.02 -0.00 -0.19 -0.04 38 1 -0.11 0.02 -0.03 0.02 -0.00 0.01 -0.00 0.04 0.02 39 1 0.01 -0.04 0.09 0.01 -0.00 0.00 0.05 -0.06 0.08 40 1 0.12 0.01 0.01 -0.00 -0.03 0.01 0.07 -0.23 0.03 41 1 0.07 0.05 -0.02 0.25 0.37 0.18 -0.08 -0.13 -0.03 42 1 -0.01 -0.02 -0.05 -0.14 -0.20 -0.06 0.04 0.05 0.05 43 1 0.00 -0.01 -0.02 -0.06 -0.07 -0.02 0.01 0.01 0.02 44 1 0.04 0.03 0.05 -0.04 -0.04 -0.05 0.00 -0.02 0.05 45 1 0.03 -0.03 0.02 0.03 0.06 -0.03 0.04 -0.05 -0.02 46 1 0.42 0.32 -0.25 0.09 0.05 -0.08 0.26 0.23 -0.05 47 1 0.38 -0.34 0.18 0.07 -0.21 0.28 0.26 -0.05 -0.22 48 1 -0.23 0.03 -0.03 -0.30 -0.17 0.02 0.24 0.16 -0.08 22 23 24 A A A Frequencies -- 283.2279 290.9030 300.9437 Red. masses -- 6.9949 4.5183 7.1304 Frc consts -- 0.3306 0.2253 0.3805 IR Inten -- 0.4450 1.0303 6.3261 Atom AN X Y Z X Y Z X Y Z 1 16 0.03 -0.13 0.11 -0.04 -0.06 -0.10 -0.04 0.03 -0.04 2 9 0.00 0.02 -0.01 0.00 0.00 -0.02 -0.03 0.07 -0.09 3 9 -0.01 -0.01 -0.01 -0.01 0.02 -0.03 -0.04 0.05 -0.07 4 8 0.05 0.02 -0.02 -0.05 0.01 0.06 0.12 0.25 0.29 5 7 -0.01 -0.05 -0.06 0.03 0.09 0.12 0.11 -0.25 -0.11 6 7 -0.02 -0.04 -0.03 0.06 0.09 0.06 0.13 -0.11 -0.08 7 7 -0.02 -0.00 0.03 0.04 0.02 -0.06 -0.14 -0.02 0.07 8 7 0.09 0.11 0.08 -0.03 -0.06 -0.06 -0.02 0.04 -0.02 9 7 -0.15 -0.07 -0.12 0.02 -0.07 0.01 0.04 -0.03 0.02 10 6 -0.02 -0.01 0.03 0.06 0.03 -0.06 -0.03 0.06 0.04 11 6 -0.01 -0.03 -0.03 0.04 0.07 0.07 -0.04 -0.24 -0.03 12 6 -0.00 -0.02 -0.02 0.00 0.05 0.04 -0.04 -0.01 -0.02 13 6 0.01 -0.02 0.01 -0.03 0.01 0.01 -0.00 0.01 0.06 14 6 0.02 -0.03 0.03 -0.05 -0.03 -0.03 0.01 0.00 -0.01 15 6 0.04 0.06 -0.09 -0.15 -0.16 0.13 -0.11 -0.01 0.01 16 6 0.03 -0.03 0.05 -0.04 -0.06 -0.05 -0.03 0.03 -0.02 17 6 0.14 0.15 0.16 0.06 0.22 0.01 -0.02 0.02 -0.04 18 6 0.09 0.11 0.07 0.02 0.07 -0.01 -0.01 0.02 -0.02 19 6 -0.01 0.24 -0.04 0.06 0.04 0.06 0.02 -0.02 0.05 20 6 -0.04 -0.10 -0.02 -0.00 -0.03 -0.03 0.02 -0.00 -0.03 21 6 -0.14 -0.16 -0.06 -0.01 -0.08 -0.03 0.02 -0.01 -0.03 22 6 -0.06 0.04 -0.02 0.01 -0.00 -0.00 0.01 -0.00 -0.01 23 6 0.02 0.25 -0.02 0.06 0.06 0.05 0.02 -0.01 0.04 24 6 -0.03 0.03 -0.05 0.01 -0.02 0.03 0.02 -0.02 0.03 25 6 -0.10 -0.17 -0.09 -0.01 -0.08 -0.00 0.03 -0.02 0.01 26 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.03 27 6 0.02 0.03 0.01 0.01 -0.00 -0.00 0.02 0.01 0.02 28 6 0.01 0.01 0.00 0.00 -0.00 -0.01 0.00 0.01 0.00 29 6 -0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.01 0.00 30 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 0.01 -0.01 0.00 31 6 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.00 32 1 -0.03 0.01 0.07 0.07 0.01 -0.14 -0.06 0.24 0.10 33 1 -0.01 -0.04 -0.05 0.02 0.08 0.11 -0.10 -0.39 -0.04 34 1 0.12 0.08 0.02 -0.11 -0.03 0.03 0.02 0.21 0.25 35 1 0.03 -0.01 0.06 -0.06 -0.05 -0.03 0.05 0.06 -0.03 36 1 0.18 0.16 0.18 0.09 0.36 0.05 -0.03 0.01 -0.05 37 1 -0.20 -0.27 -0.12 -0.04 -0.14 -0.04 0.02 -0.01 -0.04 38 1 -0.04 0.03 -0.02 -0.02 0.00 -0.01 -0.02 0.02 -0.01 39 1 -0.02 0.01 -0.01 0.01 -0.03 0.03 0.02 -0.02 0.04 40 1 -0.18 -0.25 -0.12 0.00 -0.13 -0.01 0.07 -0.04 0.01 41 1 0.03 0.05 0.01 0.00 -0.01 0.00 0.03 0.02 0.03 42 1 -0.01 -0.02 -0.01 0.01 -0.00 -0.01 0.01 -0.00 0.00 43 1 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.02 44 1 -0.01 -0.03 -0.03 0.02 0.08 0.03 0.06 0.17 -0.14 45 1 0.00 0.01 -0.01 -0.04 0.02 0.03 -0.20 0.04 0.02 46 1 -0.01 -0.00 -0.08 -0.13 -0.14 0.13 -0.18 -0.11 0.05 47 1 -0.00 0.09 -0.26 -0.13 -0.12 0.39 -0.18 0.10 0.02 48 1 0.17 0.20 -0.04 -0.31 -0.36 0.06 -0.06 -0.05 0.01 25 26 27 A A A Frequencies -- 319.9509 342.3085 385.1713 Red. masses -- 7.2677 8.0883 4.5206 Frc consts -- 0.4383 0.5584 0.3951 IR Inten -- 5.7114 4.4385 6.0811 Atom AN X Y Z X Y Z X Y Z 1 16 -0.15 -0.00 0.06 0.09 -0.02 -0.01 -0.02 -0.06 -0.08 2 9 0.04 -0.09 0.14 0.17 -0.21 0.24 0.00 -0.04 -0.01 3 9 0.06 -0.11 0.14 0.06 -0.07 0.04 0.02 0.02 -0.01 4 8 0.30 0.25 -0.23 -0.23 0.20 -0.06 -0.01 -0.01 -0.04 5 7 -0.03 0.02 -0.02 0.09 -0.10 0.03 -0.04 -0.04 -0.10 6 7 -0.04 -0.01 -0.02 0.13 -0.01 0.01 -0.08 -0.08 -0.06 7 7 0.02 -0.00 0.01 -0.07 -0.01 0.00 -0.02 -0.02 0.05 8 7 -0.11 -0.02 -0.05 0.05 -0.03 0.00 -0.04 -0.15 -0.04 9 7 0.05 -0.03 0.03 -0.04 0.02 -0.00 0.01 0.01 0.00 10 6 -0.01 -0.03 0.00 0.02 0.06 -0.01 -0.05 -0.04 0.05 11 6 0.00 0.03 -0.01 -0.01 -0.12 0.04 -0.03 -0.04 -0.07 12 6 0.02 -0.04 -0.03 -0.07 0.07 0.00 0.06 -0.02 0.08 13 6 0.08 0.01 -0.07 -0.22 0.15 -0.09 0.02 0.07 0.05 14 6 0.06 -0.03 -0.04 -0.14 0.02 -0.02 0.02 0.19 0.12 15 6 -0.11 -0.04 -0.02 0.01 -0.01 0.02 0.08 0.19 0.21 16 6 -0.10 -0.00 -0.03 0.05 -0.02 0.00 0.02 0.02 0.03 17 6 -0.01 0.06 0.04 0.02 -0.03 -0.01 0.04 0.17 0.03 18 6 -0.04 0.01 -0.02 0.02 -0.02 0.01 -0.02 -0.04 -0.01 19 6 0.02 -0.03 0.06 0.00 0.01 -0.05 -0.02 -0.03 0.01 20 6 0.01 0.00 -0.04 -0.04 0.00 0.06 0.00 -0.02 -0.02 21 6 0.03 -0.00 -0.04 -0.03 -0.00 0.07 0.01 0.01 -0.02 22 6 0.01 0.00 -0.01 0.01 -0.01 0.03 0.01 0.03 -0.01 23 6 0.02 -0.02 0.04 -0.00 0.01 -0.03 -0.01 -0.02 -0.00 24 6 0.02 -0.02 0.04 -0.03 0.02 -0.03 0.01 -0.00 0.00 25 6 0.03 -0.01 0.01 -0.06 0.02 0.02 0.03 0.02 -0.00 26 6 -0.01 0.02 -0.04 -0.02 0.05 -0.11 0.01 0.04 0.01 27 6 -0.01 0.05 -0.03 0.02 0.04 -0.03 -0.03 -0.04 -0.02 28 6 -0.00 0.02 -0.01 0.02 0.02 -0.04 -0.02 -0.03 -0.02 29 6 -0.01 0.02 -0.02 0.01 0.01 -0.06 0.00 -0.01 -0.02 30 6 -0.03 0.02 0.00 -0.03 0.06 -0.09 0.02 0.01 -0.02 31 6 -0.02 0.01 0.00 0.01 0.03 -0.09 0.02 0.02 -0.01 32 1 -0.01 -0.06 0.02 0.01 0.16 -0.03 -0.06 -0.03 0.13 33 1 0.02 0.07 -0.02 -0.06 -0.22 0.06 -0.01 -0.04 -0.12 34 1 0.50 0.21 -0.23 -0.14 0.26 -0.02 -0.00 -0.07 -0.07 35 1 0.13 0.05 -0.09 -0.27 -0.12 0.06 0.02 0.21 0.16 36 1 0.04 0.10 0.08 0.02 -0.04 -0.01 0.06 0.32 0.06 37 1 0.02 -0.01 -0.04 -0.02 -0.01 0.10 0.00 -0.00 -0.03 38 1 -0.03 0.03 -0.01 0.06 -0.04 0.04 0.00 0.06 -0.00 39 1 0.02 -0.02 0.04 -0.04 0.03 -0.06 0.02 0.00 0.01 40 1 0.08 -0.02 0.01 -0.11 0.05 0.01 0.06 0.04 0.01 41 1 0.01 0.07 -0.05 0.02 0.05 -0.01 -0.04 -0.05 -0.03 42 1 -0.04 0.04 -0.01 0.02 -0.01 -0.07 0.02 0.00 -0.02 43 1 -0.02 0.02 -0.01 -0.00 0.06 -0.13 0.02 0.01 -0.02 44 1 -0.01 -0.11 0.07 0.04 0.27 0.14 0.01 -0.09 0.25 45 1 0.12 -0.09 -0.06 -0.08 -0.08 -0.05 0.27 -0.05 0.04 46 1 -0.15 -0.12 -0.11 -0.00 0.03 0.18 0.13 0.28 0.30 47 1 -0.15 0.04 0.09 0.01 -0.03 -0.08 0.13 0.12 0.24 48 1 -0.21 -0.07 -0.04 0.15 -0.06 0.01 0.10 0.10 0.18 28 29 30 A A A Frequencies -- 393.3785 406.8587 410.7004 Red. masses -- 6.4165 2.9976 7.2165 Frc consts -- 0.5850 0.2924 0.7172 IR Inten -- 0.4734 0.0046 10.9939 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.02 0.00 0.00 0.01 -0.00 -0.00 -0.01 2 9 -0.10 -0.13 -0.04 -0.00 0.00 0.00 0.10 -0.06 -0.00 3 9 0.09 0.10 0.06 -0.00 0.00 -0.01 0.04 -0.14 0.25 4 8 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 -0.14 0.27 5 7 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 6 7 0.01 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 7 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 7 0.00 0.02 0.00 0.00 0.00 0.00 -0.02 0.00 0.04 9 7 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.01 10 6 0.00 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 11 6 0.00 -0.01 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 12 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.02 -0.03 13 6 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.09 -0.07 0.03 14 6 0.00 -0.03 -0.03 -0.00 -0.01 -0.00 0.06 -0.00 0.01 15 6 -0.02 -0.05 -0.02 -0.00 -0.01 -0.01 0.00 0.01 -0.00 16 6 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 0.02 17 6 0.00 -0.02 0.00 -0.00 -0.01 -0.00 -0.02 0.01 0.02 18 6 0.01 0.00 0.00 -0.00 -0.01 -0.00 -0.01 0.00 0.03 19 6 0.00 0.00 -0.00 -0.01 -0.01 -0.01 -0.02 0.00 0.01 20 6 -0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 21 6 -0.00 -0.00 0.01 -0.09 -0.18 -0.04 0.01 -0.01 -0.03 22 6 -0.00 -0.01 0.00 0.09 0.19 0.04 -0.00 0.02 -0.01 23 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 24 6 -0.00 0.00 -0.00 -0.09 -0.18 -0.04 0.01 -0.02 0.00 25 6 -0.01 -0.00 0.00 0.09 0.19 0.04 0.04 0.01 -0.01 26 6 0.07 0.10 0.04 -0.00 -0.00 0.00 0.04 -0.01 -0.02 27 6 -0.03 -0.03 -0.02 0.01 -0.00 0.01 -0.09 0.13 -0.18 28 6 -0.13 -0.18 -0.09 0.00 -0.01 0.01 -0.13 0.17 -0.17 29 6 -0.18 -0.25 -0.12 0.00 -0.01 0.01 -0.10 0.19 -0.24 30 6 0.17 0.26 0.11 0.00 -0.00 0.01 -0.07 0.06 -0.08 31 6 0.17 0.26 0.11 -0.00 0.00 0.00 0.04 -0.01 -0.07 32 1 -0.00 0.02 0.01 0.00 0.00 -0.01 -0.00 -0.02 -0.01 33 1 0.00 -0.02 -0.02 -0.00 -0.00 0.01 -0.00 0.01 0.00 34 1 -0.03 -0.04 -0.01 0.01 0.01 -0.01 -0.29 -0.22 0.18 35 1 0.00 -0.04 -0.04 -0.00 -0.01 -0.00 0.09 0.03 0.00 36 1 0.00 -0.04 0.00 0.00 0.03 0.01 -0.04 0.02 0.01 37 1 -0.00 -0.00 0.02 -0.20 -0.41 -0.09 -0.01 -0.02 -0.06 38 1 0.00 -0.01 0.00 0.19 0.40 0.09 -0.01 0.04 -0.01 39 1 -0.01 0.00 -0.01 -0.19 -0.40 -0.09 0.01 -0.04 0.02 40 1 -0.02 -0.00 0.00 0.19 0.39 0.09 0.06 0.01 -0.01 41 1 -0.00 0.01 -0.01 0.00 -0.00 0.01 -0.01 0.12 -0.34 42 1 -0.31 -0.42 -0.19 0.00 -0.01 0.01 -0.18 0.26 -0.23 43 1 0.23 0.34 0.14 0.01 0.00 0.00 -0.16 0.04 0.07 44 1 -0.01 0.02 -0.10 -0.00 0.01 -0.02 0.00 -0.05 -0.12 45 1 -0.08 0.05 0.01 -0.03 0.01 -0.00 -0.05 0.03 -0.00 46 1 -0.03 -0.06 -0.04 -0.00 -0.01 -0.01 -0.01 -0.02 -0.05 47 1 -0.03 -0.03 0.02 -0.00 -0.00 -0.01 -0.01 0.04 0.01 48 1 -0.06 -0.06 -0.03 -0.00 0.00 -0.01 -0.02 0.03 0.00 31 32 33 A A A Frequencies -- 423.6907 443.8481 464.4074 Red. masses -- 2.2318 5.1957 11.0821 Frc consts -- 0.2360 0.6031 1.4082 IR Inten -- 6.4188 3.7957 2.7376 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 0.02 0.01 -0.01 0.03 -0.08 0.00 -0.02 0.00 2 9 0.01 -0.02 -0.03 0.03 -0.02 0.01 -0.30 0.10 0.25 3 9 -0.00 0.02 -0.02 -0.01 0.02 -0.03 0.34 -0.15 -0.21 4 8 -0.01 0.06 0.07 -0.05 0.02 -0.04 -0.03 -0.02 0.14 5 7 -0.03 0.02 -0.06 0.00 0.01 0.00 -0.01 0.00 -0.00 6 7 -0.05 -0.00 -0.03 0.01 0.02 0.00 -0.01 -0.00 -0.00 7 7 0.04 0.02 0.02 0.01 0.01 -0.01 0.00 -0.00 0.00 8 7 0.01 0.03 -0.01 -0.01 0.02 0.23 -0.00 0.03 0.03 9 7 -0.01 -0.01 0.00 0.02 0.04 -0.05 0.01 0.04 -0.00 10 6 0.00 -0.02 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 11 6 0.02 0.04 -0.05 0.01 0.02 0.00 -0.00 0.00 -0.00 12 6 0.09 -0.07 0.18 0.00 -0.00 0.04 0.02 -0.02 -0.00 13 6 -0.04 0.02 0.04 -0.07 -0.00 0.01 0.03 0.00 -0.03 14 6 -0.03 -0.05 -0.03 0.01 -0.11 0.09 0.02 -0.00 -0.03 15 6 -0.03 -0.06 -0.04 -0.01 -0.02 -0.05 -0.01 -0.02 -0.02 16 6 -0.01 -0.02 -0.02 0.05 -0.08 0.10 0.02 0.03 0.01 17 6 -0.00 -0.05 -0.02 -0.15 0.06 0.08 0.01 0.04 0.03 18 6 0.02 0.02 -0.01 -0.11 -0.01 0.16 -0.02 -0.02 0.02 19 6 0.02 0.02 -0.00 -0.13 -0.04 0.06 -0.05 -0.07 -0.02 20 6 -0.00 0.02 0.02 0.08 -0.11 -0.11 -0.03 -0.09 -0.02 21 6 -0.01 -0.01 0.01 0.08 0.01 -0.14 0.00 -0.01 -0.00 22 6 -0.00 -0.01 0.01 -0.01 0.07 -0.05 0.02 0.05 0.01 23 6 0.01 0.01 0.00 -0.04 -0.02 -0.00 -0.02 -0.03 -0.01 24 6 -0.01 -0.01 -0.01 0.11 0.00 0.03 0.03 0.05 0.01 25 6 -0.01 0.00 0.01 0.16 -0.05 -0.09 0.01 -0.01 -0.01 26 6 -0.00 0.04 0.02 -0.05 -0.03 -0.02 -0.04 0.11 -0.05 27 6 -0.03 -0.02 -0.01 0.02 0.04 0.04 -0.07 0.07 -0.18 28 6 -0.01 -0.01 -0.01 0.00 -0.02 0.01 0.24 -0.03 -0.24 29 6 0.02 0.02 -0.03 0.00 -0.04 -0.02 0.07 -0.01 0.01 30 6 0.00 -0.00 -0.05 0.04 0.05 -0.02 -0.02 -0.09 0.07 31 6 0.01 0.01 -0.03 -0.01 -0.01 -0.04 -0.21 0.13 0.17 32 1 0.00 -0.06 0.06 0.01 -0.00 -0.01 -0.00 -0.01 0.01 33 1 0.05 0.10 -0.08 0.01 0.03 0.01 0.00 0.01 -0.00 34 1 -0.06 0.00 0.03 0.14 0.23 0.10 -0.24 -0.12 0.05 35 1 -0.04 -0.06 -0.04 -0.05 -0.15 0.16 0.01 -0.01 -0.03 36 1 -0.00 -0.09 -0.03 -0.30 0.10 0.01 -0.01 0.05 0.03 37 1 -0.02 -0.03 0.02 0.08 0.11 -0.25 0.03 0.06 -0.00 38 1 0.00 -0.03 0.00 -0.05 0.17 -0.05 0.06 0.12 0.03 39 1 -0.03 -0.03 -0.02 0.17 0.03 0.15 0.07 0.12 0.04 40 1 -0.03 -0.00 0.00 0.25 -0.03 -0.07 0.04 0.04 0.01 41 1 -0.05 -0.04 -0.01 0.06 0.10 0.07 -0.21 -0.01 -0.03 42 1 0.06 0.02 -0.02 0.02 -0.08 -0.04 -0.20 0.15 0.03 43 1 -0.01 -0.02 -0.06 0.09 0.11 -0.02 0.02 -0.15 -0.15 44 1 0.01 -0.17 0.63 -0.00 0.00 0.16 0.01 -0.04 0.08 45 1 0.58 -0.21 0.06 0.10 -0.04 0.02 0.10 -0.07 -0.03 46 1 -0.05 -0.08 -0.04 -0.03 -0.09 -0.14 -0.02 -0.04 -0.04 47 1 -0.04 -0.04 -0.04 -0.04 0.00 -0.17 -0.02 0.00 -0.00 48 1 -0.03 -0.07 -0.04 0.03 0.16 0.00 -0.02 -0.02 -0.02 34 35 36 A A A Frequencies -- 468.8311 477.6162 533.6229 Red. masses -- 5.3222 3.3349 2.3090 Frc consts -- 0.6892 0.4482 0.3874 IR Inten -- 2.2001 4.3296 70.7499 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.04 -0.03 -0.00 0.01 -0.00 0.04 -0.01 0.01 2 9 -0.03 0.02 0.04 -0.01 -0.05 -0.01 -0.01 0.02 -0.05 3 9 0.06 -0.02 -0.04 -0.02 0.00 0.00 0.04 -0.03 0.01 4 8 0.00 -0.00 -0.01 -0.01 -0.02 -0.05 -0.04 -0.01 -0.07 5 7 -0.00 -0.00 0.00 0.01 -0.02 -0.01 0.00 -0.00 -0.00 6 7 -0.00 -0.00 0.00 0.01 -0.02 -0.02 0.01 -0.00 -0.01 7 7 -0.00 -0.00 0.00 -0.01 0.00 0.01 0.00 0.01 0.00 8 7 -0.05 -0.12 0.02 -0.02 -0.01 0.05 0.02 0.01 -0.01 9 7 -0.04 -0.10 -0.04 -0.01 -0.01 -0.02 0.06 -0.03 0.05 10 6 -0.00 -0.00 0.00 -0.00 0.01 0.01 0.00 0.01 0.00 11 6 -0.00 -0.00 0.00 0.00 -0.02 -0.02 0.00 -0.00 -0.01 12 6 -0.00 0.01 -0.01 -0.04 0.04 0.00 -0.01 0.02 0.05 13 6 -0.00 -0.00 0.01 0.01 0.03 0.02 -0.03 -0.00 0.05 14 6 0.00 0.01 0.07 0.03 -0.02 -0.01 -0.07 -0.01 0.02 15 6 0.01 0.05 0.05 -0.02 -0.04 -0.01 -0.01 0.00 0.01 16 6 -0.01 -0.08 0.02 0.01 -0.02 0.01 -0.01 -0.07 -0.01 17 6 -0.09 -0.11 -0.03 -0.04 -0.01 0.02 -0.01 -0.01 0.00 18 6 -0.01 0.05 0.06 -0.02 0.00 0.04 -0.02 0.03 -0.03 19 6 0.09 0.26 0.08 -0.01 0.04 0.02 0.04 -0.04 0.05 20 6 0.16 0.27 0.04 0.04 0.02 -0.00 -0.05 0.03 -0.05 21 6 0.03 0.02 -0.03 0.02 0.00 -0.02 -0.03 0.02 -0.06 22 6 -0.08 -0.16 -0.06 -0.01 -0.02 -0.01 -0.01 0.02 -0.05 23 6 0.04 0.09 0.02 -0.00 0.01 0.00 0.02 -0.01 0.02 24 6 -0.05 -0.18 -0.04 0.01 -0.03 -0.00 -0.05 0.03 -0.01 25 6 0.06 0.01 -0.02 0.03 -0.01 -0.02 -0.05 0.03 -0.02 26 6 -0.04 -0.03 -0.02 0.11 0.17 0.07 0.04 -0.03 0.06 27 6 0.01 0.05 -0.02 -0.08 -0.13 -0.04 -0.01 0.01 -0.06 28 6 0.03 -0.02 -0.05 0.04 0.07 0.05 -0.01 0.03 -0.07 29 6 -0.00 -0.02 -0.02 0.05 0.07 0.04 -0.03 0.04 -0.03 30 6 0.03 0.02 0.02 -0.09 -0.13 -0.07 0.02 -0.06 0.08 31 6 -0.06 -0.02 0.01 0.14 0.18 0.06 0.05 -0.04 0.07 32 1 -0.00 -0.00 -0.00 -0.01 0.03 0.02 0.00 0.01 0.01 33 1 -0.00 -0.00 0.00 -0.00 -0.05 -0.03 0.01 -0.01 -0.03 34 1 0.03 0.01 0.00 -0.03 -0.11 -0.11 0.44 0.64 0.36 35 1 -0.00 0.01 0.11 0.00 -0.05 -0.00 -0.08 -0.01 0.05 36 1 -0.13 -0.08 -0.05 -0.07 0.00 0.01 -0.01 -0.04 0.00 37 1 -0.07 -0.16 -0.10 0.00 -0.01 -0.05 -0.02 0.01 -0.03 38 1 -0.22 -0.40 -0.12 -0.03 -0.04 -0.02 -0.06 0.06 -0.06 39 1 -0.17 -0.45 -0.06 0.00 -0.07 0.01 -0.06 0.05 -0.06 40 1 -0.01 -0.18 -0.06 0.03 -0.03 -0.02 -0.04 0.01 -0.02 41 1 0.04 0.11 0.03 -0.28 -0.43 -0.17 0.03 0.00 -0.15 42 1 -0.04 0.01 -0.01 0.01 -0.03 -0.00 -0.14 0.11 -0.02 43 1 0.09 0.09 0.02 -0.32 -0.46 -0.21 -0.05 -0.08 0.17 44 1 0.00 0.01 -0.03 -0.01 0.08 -0.14 -0.01 0.03 0.03 45 1 -0.03 0.01 -0.00 -0.17 0.12 0.05 -0.03 0.07 0.08 46 1 0.02 0.06 0.04 -0.03 -0.07 -0.05 0.02 0.06 0.07 47 1 0.02 0.03 0.02 -0.03 -0.00 0.03 0.02 -0.05 -0.03 48 1 0.03 0.08 0.06 -0.06 -0.04 -0.02 0.03 0.00 0.01 37 38 39 A A A Frequencies -- 542.5256 558.2090 570.1406 Red. masses -- 6.1773 1.8495 3.3192 Frc consts -- 1.0712 0.3395 0.6357 IR Inten -- 21.0867 70.7333 85.7507 Atom AN X Y Z X Y Z X Y Z 1 16 0.12 -0.07 0.06 -0.01 -0.00 -0.00 -0.01 -0.02 0.02 2 9 0.00 -0.03 0.06 -0.02 -0.01 0.01 0.01 0.00 0.03 3 9 -0.04 0.03 -0.01 -0.03 -0.00 0.01 0.01 0.03 0.00 4 8 0.03 -0.02 0.08 -0.00 -0.03 0.07 -0.03 -0.08 -0.01 5 7 -0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 0.01 6 7 -0.01 0.01 0.01 -0.01 0.02 0.03 0.00 -0.03 -0.03 7 7 -0.00 -0.01 -0.01 0.01 -0.01 -0.01 -0.01 0.00 0.02 8 7 -0.03 -0.02 0.04 -0.01 -0.02 -0.01 -0.02 0.00 0.01 9 7 0.16 -0.12 0.14 -0.02 0.00 -0.01 -0.04 -0.05 -0.02 10 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.01 -0.01 0.00 0.02 11 6 -0.01 0.01 0.01 -0.01 0.02 0.02 -0.00 -0.03 -0.03 12 6 0.02 -0.03 -0.06 0.06 -0.08 -0.09 -0.01 0.05 0.04 13 6 0.03 -0.01 -0.05 0.01 -0.03 -0.08 0.06 0.06 0.02 14 6 0.07 0.00 -0.00 -0.02 0.03 -0.02 0.07 0.01 -0.08 15 6 0.01 0.00 -0.01 0.00 0.02 0.01 -0.01 -0.05 -0.04 16 6 0.04 0.04 0.02 0.01 0.02 -0.01 0.03 0.04 -0.03 17 6 -0.07 0.01 0.09 0.01 0.01 0.00 0.00 0.03 0.03 18 6 -0.11 0.03 -0.01 -0.00 -0.03 -0.01 -0.03 -0.05 -0.00 19 6 0.12 -0.06 0.17 0.00 0.03 -0.01 0.08 0.17 0.02 20 6 -0.12 0.09 -0.13 0.01 -0.01 0.01 -0.02 -0.07 -0.01 21 6 -0.05 0.07 -0.17 0.01 0.00 0.02 0.03 0.04 0.02 22 6 -0.04 0.04 -0.18 -0.00 -0.01 0.02 -0.01 -0.03 0.01 23 6 0.05 -0.04 0.04 -0.01 -0.01 -0.00 -0.06 -0.11 -0.02 24 6 -0.14 0.06 -0.04 0.01 -0.01 0.00 -0.01 -0.03 -0.00 25 6 -0.13 0.09 -0.07 0.02 0.00 0.01 0.03 0.04 0.01 26 6 -0.05 0.03 -0.06 -0.02 -0.01 -0.06 0.06 0.13 0.03 27 6 -0.00 -0.02 0.06 0.01 -0.04 0.01 0.00 0.01 0.02 28 6 0.02 -0.02 0.07 0.05 0.05 0.06 -0.10 -0.16 -0.05 29 6 0.04 -0.04 0.02 -0.00 -0.03 0.02 0.05 0.04 0.02 30 6 -0.02 0.06 -0.10 -0.03 0.03 -0.04 -0.02 0.00 -0.05 31 6 -0.05 0.07 -0.08 0.01 0.09 -0.01 -0.08 -0.05 -0.06 32 1 -0.00 -0.01 -0.01 0.01 -0.02 -0.02 -0.01 0.02 0.03 33 1 -0.01 0.02 0.03 -0.01 0.05 0.05 -0.00 -0.06 -0.07 34 1 -0.28 -0.35 -0.16 0.25 0.67 0.48 0.17 0.39 0.28 35 1 0.07 0.00 -0.01 -0.01 0.04 -0.01 0.06 -0.00 -0.09 36 1 -0.08 0.04 0.08 0.02 0.04 0.01 0.00 0.05 0.04 37 1 -0.03 0.06 -0.11 0.01 0.01 0.01 0.11 0.22 0.04 38 1 -0.19 0.12 -0.20 0.01 -0.02 0.02 0.06 0.12 0.04 39 1 -0.17 0.10 -0.18 0.01 -0.02 0.02 0.06 0.11 0.05 40 1 -0.06 0.06 -0.05 0.01 0.01 0.01 0.12 0.21 0.05 41 1 -0.06 -0.03 0.14 -0.06 -0.11 0.02 0.08 0.14 0.11 42 1 0.14 -0.15 -0.01 -0.03 -0.19 -0.04 0.27 0.27 0.13 43 1 0.03 0.06 -0.23 -0.07 -0.06 -0.13 0.11 0.16 -0.03 44 1 0.01 -0.05 -0.05 0.02 -0.14 0.03 0.00 0.05 -0.08 45 1 0.03 -0.07 -0.08 0.13 -0.16 -0.13 -0.11 0.14 0.09 46 1 -0.02 -0.05 -0.06 0.02 0.07 0.07 -0.05 -0.11 -0.05 47 1 -0.02 0.05 0.02 0.02 -0.00 -0.01 -0.05 0.05 0.08 48 1 -0.02 0.02 -0.00 0.03 -0.01 0.00 -0.09 -0.14 -0.07 40 41 42 A A A Frequencies -- 571.3344 575.4172 582.7628 Red. masses -- 3.4942 7.0607 4.8855 Frc consts -- 0.6720 1.3774 0.9776 IR Inten -- 4.7057 0.1698 5.9735 Atom AN X Y Z X Y Z X Y Z 1 16 0.02 -0.02 -0.02 0.02 -0.02 0.01 0.09 -0.06 0.00 2 9 -0.01 0.02 -0.06 -0.01 0.02 -0.03 -0.02 0.05 -0.08 3 9 0.01 -0.03 0.02 0.00 -0.01 0.03 0.01 -0.01 0.06 4 8 -0.01 0.09 -0.01 -0.02 0.03 0.00 -0.06 0.07 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 6 7 0.00 0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.01 7 7 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.01 0.00 8 7 -0.00 0.02 0.01 -0.03 -0.01 -0.01 -0.12 -0.03 0.05 9 7 -0.04 -0.08 -0.01 0.08 -0.01 -0.13 -0.02 0.05 0.01 10 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.01 0.00 11 6 0.00 0.01 0.02 -0.00 -0.00 0.00 -0.01 -0.00 0.01 12 6 0.00 -0.03 -0.02 0.02 -0.02 -0.02 0.04 -0.03 -0.05 13 6 -0.05 -0.02 -0.04 0.00 0.03 -0.05 0.00 0.07 -0.12 14 6 -0.06 -0.00 0.00 -0.01 0.04 -0.08 -0.01 0.08 -0.15 15 6 0.00 0.00 -0.01 -0.00 -0.01 -0.02 -0.01 -0.03 -0.05 16 6 0.01 0.06 0.03 0.01 0.06 -0.02 0.02 0.15 -0.02 17 6 0.00 0.04 0.02 -0.00 0.00 0.02 -0.09 0.01 0.11 18 6 -0.03 -0.04 -0.00 -0.02 -0.02 0.01 -0.10 -0.04 0.06 19 6 0.12 0.22 0.04 -0.36 0.07 0.39 0.00 -0.09 -0.11 20 6 -0.04 -0.10 -0.03 -0.07 0.02 0.11 0.08 0.06 -0.01 21 6 0.03 0.05 0.01 -0.07 0.02 0.08 0.06 -0.03 -0.02 22 6 -0.02 -0.04 -0.00 0.13 -0.02 -0.19 -0.02 -0.01 0.08 23 6 -0.08 -0.16 -0.03 0.11 -0.01 -0.13 0.01 0.10 0.06 24 6 -0.02 -0.04 -0.00 0.20 -0.06 -0.14 -0.03 0.00 0.04 25 6 0.03 0.06 0.01 -0.04 -0.01 0.11 0.04 -0.02 -0.05 26 6 0.00 -0.10 -0.02 0.06 0.01 -0.01 0.13 0.02 -0.03 27 6 0.03 -0.01 -0.04 0.04 -0.02 -0.02 0.10 -0.03 -0.03 28 6 0.05 0.10 0.01 -0.03 -0.03 -0.02 -0.06 -0.07 -0.04 29 6 -0.06 -0.01 0.01 -0.03 0.02 0.04 -0.06 0.04 0.10 30 6 0.01 -0.02 0.10 -0.02 -0.01 0.05 -0.06 -0.03 0.11 31 6 0.06 -0.01 0.07 0.00 -0.04 0.02 0.01 -0.08 0.04 32 1 0.01 -0.01 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 0.00 33 1 0.00 0.04 0.05 -0.00 -0.00 0.01 -0.01 -0.00 0.01 34 1 -0.19 -0.33 -0.26 -0.06 0.04 0.00 -0.17 0.00 -0.06 35 1 -0.06 -0.01 -0.00 -0.02 0.04 -0.09 -0.03 0.05 -0.17 36 1 -0.02 0.04 0.01 0.01 0.06 0.03 -0.16 0.21 0.10 37 1 0.15 0.32 0.06 -0.04 -0.08 0.25 -0.04 -0.19 -0.13 38 1 0.09 0.20 0.05 0.29 -0.13 -0.16 -0.15 -0.18 0.03 39 1 0.09 0.19 0.05 0.15 -0.03 -0.30 -0.09 -0.19 0.08 40 1 0.16 0.31 0.07 -0.22 0.06 0.07 0.01 -0.22 -0.08 41 1 0.00 -0.09 -0.12 0.07 0.01 -0.02 0.16 0.02 -0.05 42 1 -0.24 -0.10 -0.04 -0.03 0.09 0.07 -0.05 0.22 0.16 43 1 -0.09 -0.11 0.15 -0.02 0.02 0.10 -0.05 0.04 0.22 44 1 -0.00 -0.02 0.13 0.01 -0.02 0.07 0.02 -0.04 0.15 45 1 0.13 -0.14 -0.08 0.08 -0.09 -0.06 0.18 -0.19 -0.14 46 1 0.03 0.04 0.00 0.00 0.01 0.04 -0.01 -0.01 0.04 47 1 0.03 -0.05 -0.08 0.00 -0.01 0.03 -0.00 -0.01 0.05 48 1 0.05 0.05 0.01 -0.00 -0.10 -0.04 -0.01 -0.19 -0.10 43 44 45 A A A Frequencies -- 621.9879 638.4993 650.2429 Red. masses -- 4.4019 5.4283 4.8247 Frc consts -- 1.0034 1.3039 1.2019 IR Inten -- 0.2483 4.5161 12.9392 Atom AN X Y Z X Y Z X Y Z 1 16 -0.10 -0.02 0.01 0.14 -0.05 -0.01 -0.06 0.02 0.04 2 9 0.01 -0.00 -0.01 0.01 -0.02 0.05 -0.00 0.02 -0.03 3 9 0.00 -0.01 -0.01 -0.03 0.00 -0.04 0.01 -0.04 0.01 4 8 -0.07 -0.01 -0.01 0.08 -0.05 -0.03 -0.09 -0.02 -0.00 5 7 0.00 0.00 0.01 -0.01 0.03 0.05 -0.02 0.09 0.14 6 7 0.01 -0.01 -0.01 0.01 -0.03 -0.06 0.02 -0.09 -0.11 7 7 -0.00 0.00 0.01 -0.00 0.02 0.03 -0.03 0.02 0.07 8 7 0.07 -0.06 -0.01 -0.16 0.09 -0.02 0.03 -0.05 0.01 9 7 0.02 -0.00 0.02 -0.03 0.02 -0.04 0.01 -0.01 0.01 10 6 0.00 0.01 0.00 -0.00 0.01 0.01 -0.02 0.00 0.03 11 6 0.00 -0.01 -0.01 0.01 -0.03 -0.06 0.01 -0.08 -0.12 12 6 -0.03 0.05 0.07 -0.04 0.07 0.12 0.02 0.09 0.05 13 6 -0.04 0.01 0.02 0.03 -0.02 0.11 0.05 0.11 -0.05 14 6 0.10 -0.09 0.03 -0.04 0.06 -0.10 0.17 0.04 -0.05 15 6 0.01 -0.08 -0.08 -0.01 -0.02 -0.04 0.02 -0.01 -0.00 16 6 0.18 0.28 0.13 -0.12 0.11 -0.07 0.06 -0.12 -0.06 17 6 0.06 0.06 -0.03 -0.05 0.01 0.08 -0.00 -0.02 -0.01 18 6 -0.03 -0.19 -0.08 -0.08 -0.05 -0.02 0.04 0.10 0.05 19 6 0.02 -0.03 -0.01 -0.06 0.03 0.00 -0.00 -0.00 0.02 20 6 0.01 0.06 0.01 0.02 -0.00 0.01 0.00 -0.01 -0.01 21 6 -0.02 0.07 -0.00 0.07 -0.02 0.05 0.00 -0.03 -0.02 22 6 -0.03 -0.02 -0.05 0.03 -0.04 0.07 0.00 0.02 0.01 23 6 0.04 0.06 0.01 0.00 0.01 0.01 -0.02 -0.02 0.00 24 6 -0.02 -0.03 -0.01 0.01 -0.02 0.01 -0.02 0.03 -0.01 25 6 -0.00 0.04 0.02 0.03 0.00 0.00 -0.02 -0.01 -0.04 26 6 -0.03 -0.04 0.01 -0.11 -0.06 0.05 0.03 -0.03 -0.09 27 6 -0.03 -0.00 -0.01 -0.13 -0.00 0.00 0.05 -0.11 -0.05 28 6 0.04 0.07 0.01 0.11 0.17 0.07 0.11 0.14 0.07 29 6 -0.01 -0.02 -0.03 0.02 -0.08 -0.12 -0.11 -0.07 0.06 30 6 0.04 0.00 0.02 0.13 0.03 -0.02 -0.04 0.12 0.06 31 6 0.01 -0.02 0.01 -0.05 -0.05 -0.03 -0.06 -0.07 -0.04 32 1 0.00 0.02 0.01 -0.00 0.02 0.02 -0.02 0.03 0.05 33 1 0.00 -0.03 -0.02 0.03 -0.09 -0.16 0.03 -0.22 -0.32 34 1 0.07 0.13 0.08 0.22 0.06 0.05 -0.14 0.07 0.03 35 1 0.06 -0.15 -0.01 0.06 0.13 -0.23 0.12 -0.02 -0.00 36 1 0.25 0.41 0.13 -0.11 0.21 0.07 -0.04 -0.27 -0.07 37 1 -0.09 -0.11 -0.02 0.04 -0.07 0.04 0.03 0.05 -0.02 38 1 -0.13 -0.20 -0.09 0.04 -0.11 0.06 0.02 0.11 0.02 39 1 -0.11 -0.19 -0.08 0.00 -0.07 0.03 0.01 0.10 0.01 40 1 -0.08 -0.10 -0.01 0.01 -0.03 -0.01 0.02 0.05 -0.03 41 1 -0.05 -0.04 -0.04 -0.19 -0.09 -0.04 -0.01 -0.19 -0.07 42 1 -0.10 -0.09 -0.06 -0.10 -0.31 -0.22 -0.24 -0.23 -0.02 43 1 0.01 -0.02 0.04 0.13 0.02 -0.05 -0.03 0.14 0.07 44 1 -0.02 0.07 0.10 -0.03 0.08 -0.09 0.01 0.07 0.14 45 1 0.01 0.07 0.07 -0.19 0.22 0.20 0.05 -0.04 -0.00 46 1 -0.06 -0.23 -0.30 0.01 0.04 0.06 -0.09 -0.16 -0.04 47 1 -0.08 0.04 -0.15 0.02 -0.03 0.05 -0.08 0.19 0.22 48 1 -0.06 0.15 -0.02 -0.02 -0.16 -0.08 -0.12 -0.15 -0.05 46 47 48 A A A Frequencies -- 662.4251 672.4558 694.3261 Red. masses -- 7.4199 4.2955 3.8348 Frc consts -- 1.9183 1.1444 1.0892 IR Inten -- 1.3930 24.4640 30.3373 Atom AN X Y Z X Y Z X Y Z 1 16 0.04 -0.01 -0.00 0.01 0.00 -0.02 -0.00 -0.00 0.00 2 9 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.01 3 9 0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 4 8 0.01 -0.00 0.00 0.05 0.01 0.03 -0.02 0.00 -0.01 5 7 -0.01 0.03 0.06 -0.07 0.12 0.25 0.02 -0.03 -0.07 6 7 0.01 -0.02 -0.04 0.05 -0.04 -0.14 -0.03 0.11 0.20 7 7 -0.00 0.02 0.03 0.02 0.11 0.11 -0.05 0.12 0.23 8 7 -0.05 0.03 0.04 0.02 0.02 -0.00 -0.02 -0.04 -0.01 9 7 -0.05 0.01 0.04 0.01 -0.00 -0.00 -0.00 -0.00 0.00 10 6 0.00 0.01 0.00 0.03 0.02 -0.02 0.03 -0.15 -0.23 11 6 0.01 -0.03 -0.05 0.07 -0.09 -0.17 0.00 -0.07 -0.09 12 6 -0.01 -0.00 0.00 -0.06 -0.11 -0.02 0.02 0.02 -0.02 13 6 0.01 0.00 -0.01 -0.02 -0.07 -0.04 -0.00 0.01 0.00 14 6 -0.01 0.01 -0.01 -0.12 -0.04 0.06 0.02 0.00 -0.01 15 6 -0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.01 -0.01 16 6 -0.05 -0.03 -0.01 -0.02 0.03 0.05 0.02 0.04 0.00 17 6 -0.05 0.02 0.04 0.02 0.01 -0.01 -0.01 -0.01 -0.00 18 6 -0.03 -0.01 0.01 -0.01 -0.06 -0.03 0.02 0.06 0.02 19 6 0.19 -0.04 -0.24 -0.02 0.00 0.02 0.00 0.00 -0.00 20 6 -0.04 0.01 0.06 0.00 -0.00 -0.00 0.00 0.01 0.00 21 6 -0.30 0.15 -0.04 0.03 0.00 0.01 -0.01 -0.02 -0.01 22 6 -0.10 0.10 -0.27 0.00 -0.02 0.02 0.00 0.01 -0.00 23 6 0.05 0.00 -0.05 0.00 0.01 0.01 -0.01 -0.02 -0.00 24 6 0.27 -0.15 0.08 -0.03 0.01 -0.01 0.01 0.01 0.00 25 6 0.08 -0.11 0.33 -0.01 0.03 -0.03 -0.01 -0.02 -0.00 26 6 0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.00 0.01 0.02 27 6 0.01 -0.02 -0.00 0.04 0.04 0.02 -0.02 0.01 -0.00 28 6 0.01 0.01 0.01 -0.06 -0.09 -0.03 -0.00 0.01 -0.00 29 6 -0.01 -0.01 0.01 0.03 0.05 0.03 0.02 -0.01 -0.02 30 6 -0.02 0.02 -0.00 -0.04 -0.03 -0.03 0.04 -0.02 0.01 31 6 -0.01 -0.00 -0.01 0.05 0.08 0.02 0.00 -0.01 0.01 32 1 0.00 0.00 0.00 0.05 -0.03 -0.08 0.11 -0.40 -0.66 33 1 0.03 -0.08 -0.14 0.16 -0.26 -0.56 0.03 -0.21 -0.28 34 1 -0.00 -0.00 -0.00 0.01 -0.05 -0.02 0.00 0.03 0.01 35 1 -0.01 0.02 -0.02 -0.10 -0.01 0.07 0.02 -0.01 -0.02 36 1 -0.14 0.01 -0.02 0.07 0.12 0.03 -0.03 -0.06 -0.02 37 1 -0.28 0.12 0.03 0.02 -0.03 -0.00 0.00 0.01 -0.00 38 1 -0.05 0.06 -0.26 -0.02 -0.06 0.01 0.02 0.06 0.01 39 1 0.25 -0.15 0.03 -0.05 -0.03 -0.02 0.03 0.05 0.02 40 1 0.03 -0.09 0.32 -0.02 -0.00 -0.03 0.01 0.01 0.01 41 1 0.01 -0.03 -0.01 0.08 0.09 0.05 -0.03 0.00 -0.01 42 1 -0.01 -0.02 0.01 0.10 0.11 0.05 0.00 -0.00 -0.02 43 1 -0.01 0.03 -0.00 -0.06 -0.07 -0.06 0.03 -0.02 0.02 44 1 -0.01 -0.02 -0.00 -0.09 -0.16 -0.02 0.02 0.02 0.00 45 1 -0.03 -0.03 -0.00 -0.13 -0.21 -0.05 0.06 0.05 -0.02 46 1 0.01 0.03 0.03 0.07 0.13 0.04 -0.01 -0.03 -0.03 47 1 0.01 -0.01 0.02 0.06 -0.14 -0.17 -0.01 0.02 0.02 48 1 0.00 -0.03 -0.01 0.10 0.15 0.06 -0.02 -0.02 -0.01 49 50 51 A A A Frequencies -- 696.9632 712.6215 721.5429 Red. masses -- 6.1674 5.1440 5.0588 Frc consts -- 1.7651 1.5391 1.5517 IR Inten -- 14.8224 26.9372 12.3772 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.02 -0.01 -0.03 0.01 0.03 -0.03 0.01 -0.00 2 9 -0.01 -0.01 0.02 -0.04 -0.00 0.04 -0.02 0.03 0.04 3 9 -0.04 0.03 0.01 -0.11 0.06 0.04 -0.06 0.03 0.03 4 8 -0.02 0.02 -0.00 -0.09 0.05 0.00 0.01 0.03 0.02 5 7 -0.02 0.03 0.06 0.00 0.04 0.05 -0.03 -0.01 0.03 6 7 0.02 -0.04 -0.07 -0.00 -0.04 -0.02 0.01 0.02 -0.02 7 7 0.02 -0.02 -0.05 -0.02 -0.02 0.00 0.03 0.02 -0.02 8 7 -0.11 -0.24 -0.08 0.05 0.05 0.04 0.06 -0.04 0.03 9 7 -0.01 -0.00 -0.00 0.01 0.00 0.01 0.01 -0.01 0.01 10 6 -0.00 0.05 0.06 -0.02 -0.01 0.02 0.02 0.03 -0.00 11 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.02 0.01 12 6 -0.01 -0.03 -0.02 0.07 0.01 -0.11 -0.04 -0.16 -0.09 13 6 -0.02 -0.02 -0.02 0.02 0.06 -0.07 -0.00 -0.02 -0.06 14 6 0.03 -0.02 -0.01 0.12 0.07 -0.08 -0.13 0.00 -0.01 15 6 0.01 -0.03 -0.04 0.02 0.02 -0.00 -0.02 0.01 0.01 16 6 0.08 0.26 0.08 0.04 -0.13 -0.09 0.06 -0.01 0.04 17 6 -0.05 -0.09 -0.02 0.01 0.07 0.03 0.01 0.00 -0.01 18 6 0.11 0.32 0.11 -0.04 -0.08 0.00 0.01 -0.01 0.03 19 6 0.01 0.01 -0.01 -0.00 -0.02 -0.00 0.01 -0.01 0.01 20 6 0.03 0.07 0.02 -0.02 -0.05 -0.01 0.01 -0.01 0.00 21 6 -0.06 -0.11 -0.03 0.01 0.05 0.01 -0.01 0.01 -0.01 22 6 0.03 0.08 0.01 -0.03 -0.04 -0.02 -0.02 0.01 -0.01 23 6 -0.05 -0.12 -0.03 0.03 0.07 0.01 -0.00 0.01 -0.00 24 6 0.06 0.06 0.03 -0.02 -0.04 -0.01 -0.01 0.00 -0.01 25 6 -0.04 -0.12 -0.01 0.03 0.05 0.01 0.00 0.01 -0.02 26 6 -0.06 -0.05 0.03 -0.09 -0.09 0.02 0.19 0.28 0.12 27 6 -0.05 0.07 0.01 -0.09 0.10 0.00 -0.07 -0.04 -0.04 28 6 -0.04 -0.02 -0.02 -0.06 -0.01 -0.02 0.05 0.10 0.04 29 6 0.08 0.01 -0.07 0.14 0.01 -0.13 0.00 -0.10 -0.11 30 6 0.10 -0.11 0.01 0.22 -0.21 0.04 0.15 -0.01 0.04 31 6 0.04 0.03 0.06 0.07 0.02 0.12 -0.14 -0.22 -0.05 32 1 -0.02 0.12 0.18 -0.03 0.02 0.05 0.02 0.02 0.02 33 1 0.01 0.03 0.01 -0.02 -0.05 -0.04 0.06 0.03 -0.06 34 1 0.05 0.13 0.07 -0.19 0.01 -0.04 -0.06 -0.05 -0.03 35 1 0.03 -0.04 -0.07 0.09 0.04 -0.03 -0.15 0.01 0.10 36 1 -0.11 -0.25 -0.08 -0.10 -0.30 -0.09 0.02 -0.02 -0.00 37 1 0.01 0.04 -0.00 0.01 0.05 -0.00 -0.01 0.02 -0.03 38 1 0.15 0.34 0.06 -0.07 -0.12 -0.04 -0.02 0.01 -0.01 39 1 0.18 0.33 0.09 -0.07 -0.14 -0.04 -0.01 0.00 -0.01 40 1 0.03 0.02 0.02 0.01 0.03 0.00 -0.01 0.01 -0.02 41 1 -0.02 0.11 0.02 -0.02 0.20 0.01 -0.26 -0.34 -0.19 42 1 0.06 0.03 -0.06 0.08 0.01 -0.13 0.09 0.03 -0.05 43 1 0.06 -0.15 0.00 0.16 -0.28 0.04 0.31 0.21 0.13 44 1 -0.02 -0.04 0.03 0.05 -0.02 0.07 -0.06 -0.19 -0.11 45 1 0.00 -0.08 -0.04 0.16 -0.17 -0.19 -0.08 -0.19 -0.10 46 1 -0.01 -0.08 -0.13 -0.07 -0.08 0.05 0.07 0.17 0.13 47 1 -0.03 0.01 -0.08 -0.04 0.18 0.24 0.06 -0.16 -0.11 48 1 -0.02 0.08 -0.01 -0.08 -0.21 -0.07 0.10 0.01 0.02 52 53 54 A A A Frequencies -- 728.4949 761.7861 766.6889 Red. masses -- 1.5967 2.8195 4.5991 Frc consts -- 0.4993 0.9640 1.5928 IR Inten -- 31.4066 36.1890 19.2495 Atom AN X Y Z X Y Z X Y Z 1 16 -0.01 0.01 0.01 0.00 -0.00 0.00 0.01 0.00 -0.03 2 9 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.06 0.03 0.04 3 9 -0.01 0.01 0.01 -0.00 0.00 0.00 -0.04 0.01 0.04 4 8 -0.01 0.01 0.00 0.01 -0.00 0.00 0.05 -0.01 0.00 5 7 0.00 0.01 0.01 0.01 0.01 0.00 0.08 0.11 0.03 6 7 -0.00 -0.01 -0.00 -0.01 -0.01 0.00 -0.05 -0.09 0.01 7 7 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.08 -0.08 0.03 8 7 0.03 0.04 0.02 -0.00 -0.04 -0.01 -0.00 -0.00 -0.00 9 7 -0.00 -0.01 -0.00 0.00 0.02 -0.00 0.01 -0.01 0.01 10 6 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.07 -0.07 0.04 11 6 -0.01 -0.00 -0.00 -0.01 -0.00 -0.00 -0.09 -0.01 -0.02 12 6 0.02 0.01 -0.02 0.03 0.03 -0.01 0.28 0.22 -0.08 13 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.05 0.05 0.01 14 6 0.01 0.01 -0.01 -0.03 -0.00 0.00 -0.18 -0.05 0.08 15 6 0.00 0.01 0.01 -0.01 -0.01 -0.00 -0.04 -0.09 -0.04 16 6 0.00 -0.06 -0.02 0.01 0.02 0.01 -0.05 0.03 0.08 17 6 -0.04 -0.10 -0.04 -0.05 -0.12 -0.05 0.04 0.02 0.01 18 6 -0.01 -0.02 -0.00 0.05 0.15 0.05 0.02 -0.04 -0.01 19 6 0.01 0.02 0.00 -0.03 -0.05 -0.02 0.01 0.00 0.01 20 6 0.03 0.07 0.01 -0.09 -0.17 -0.04 0.02 0.02 0.02 21 6 -0.01 -0.03 -0.01 0.04 0.06 0.01 -0.03 -0.00 0.01 22 6 0.02 0.05 0.00 -0.04 -0.10 -0.03 -0.01 0.02 0.01 23 6 -0.04 -0.09 -0.02 0.08 0.17 0.04 -0.02 -0.02 -0.01 24 6 0.02 0.05 0.01 -0.04 -0.10 -0.01 0.01 0.02 -0.02 25 6 -0.02 -0.05 -0.01 0.03 0.05 0.02 -0.00 -0.00 -0.02 26 6 -0.00 -0.01 -0.00 0.00 -0.01 -0.00 0.06 -0.01 -0.02 27 6 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.07 -0.04 -0.02 28 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.00 29 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 0.02 -0.00 -0.05 30 6 0.02 -0.02 0.01 0.00 0.00 -0.00 0.03 -0.00 -0.03 31 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.01 32 1 -0.01 0.00 0.01 -0.01 -0.00 0.01 -0.09 -0.01 0.06 33 1 -0.01 -0.01 -0.00 -0.02 -0.02 -0.00 -0.15 -0.15 -0.03 34 1 -0.04 -0.02 -0.02 0.01 -0.00 0.00 -0.01 -0.05 -0.02 35 1 0.00 0.02 0.02 -0.03 0.00 0.01 -0.21 -0.08 0.09 36 1 0.27 0.84 0.28 0.21 0.61 0.21 -0.02 -0.17 -0.06 37 1 -0.07 -0.15 -0.03 0.19 0.36 0.08 -0.05 -0.03 -0.02 38 1 0.03 0.09 0.01 -0.02 -0.04 -0.02 -0.00 0.01 0.01 39 1 0.05 0.11 0.03 -0.01 -0.03 -0.00 0.00 0.00 -0.01 40 1 -0.05 -0.10 -0.02 0.20 0.38 0.10 -0.06 -0.04 -0.04 41 1 0.00 0.02 -0.00 0.01 -0.00 -0.01 0.09 -0.07 -0.10 42 1 0.01 -0.00 -0.01 0.01 -0.01 -0.01 0.08 -0.02 -0.05 43 1 0.02 -0.03 0.00 0.00 -0.00 -0.01 0.05 0.02 -0.06 44 1 0.02 0.00 0.00 0.03 0.03 -0.01 0.29 0.23 -0.08 45 1 0.03 -0.02 -0.03 0.03 0.04 -0.00 0.27 0.26 -0.06 46 1 -0.01 0.01 0.04 0.01 0.02 0.02 0.06 0.05 -0.03 47 1 0.00 0.03 0.05 0.01 -0.03 -0.03 0.05 -0.30 -0.29 48 1 -0.01 -0.06 -0.01 0.02 -0.01 -0.00 0.10 0.08 0.01 55 56 57 A A A Frequencies -- 778.6074 784.7584 789.7609 Red. masses -- 5.5891 5.5961 3.7015 Frc consts -- 1.9963 2.0305 1.3602 IR Inten -- 58.5851 4.5304 11.4243 Atom AN X Y Z X Y Z X Y Z 1 16 -0.03 0.01 0.01 0.03 -0.02 0.03 -0.05 0.00 0.04 2 9 -0.19 0.08 0.13 -0.05 0.02 0.03 0.05 -0.03 -0.03 3 9 -0.10 0.03 0.09 -0.03 0.01 0.03 0.04 -0.01 -0.03 4 8 0.04 -0.03 -0.01 -0.05 0.02 -0.00 0.08 -0.03 0.02 5 7 -0.02 -0.07 -0.06 0.00 0.01 0.01 0.01 0.01 -0.00 6 7 0.02 0.04 0.01 0.00 -0.00 -0.00 -0.01 -0.01 -0.00 7 7 0.03 0.03 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.01 8 7 0.05 -0.03 0.02 0.02 0.03 -0.06 0.16 -0.08 0.02 9 7 0.01 -0.01 0.01 -0.12 0.08 -0.11 -0.03 0.02 -0.03 10 6 0.03 0.03 -0.02 -0.00 -0.00 0.00 -0.01 -0.01 0.01 11 6 0.04 -0.00 0.02 -0.00 0.00 0.00 -0.01 0.00 -0.01 12 6 -0.17 0.02 0.18 0.01 -0.00 -0.03 0.03 0.03 0.03 13 6 -0.01 -0.03 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 14 6 -0.05 0.05 -0.08 0.07 -0.09 0.12 -0.16 0.11 -0.13 15 6 -0.01 0.02 -0.01 0.02 0.00 0.05 -0.04 -0.02 -0.07 16 6 0.08 -0.00 -0.02 -0.02 -0.02 0.01 0.20 -0.01 -0.03 17 6 -0.02 0.01 0.01 -0.06 0.04 -0.03 -0.08 0.04 0.01 18 6 -0.01 -0.00 0.03 -0.08 0.05 -0.12 -0.06 0.02 0.03 19 6 0.01 -0.00 0.00 -0.09 0.06 -0.08 -0.02 0.02 -0.03 20 6 0.01 -0.00 0.01 -0.11 0.09 -0.11 -0.03 0.04 -0.03 21 6 -0.02 0.00 -0.00 0.23 -0.07 -0.11 0.07 -0.02 -0.06 22 6 -0.01 0.01 -0.00 0.18 -0.05 -0.08 0.05 -0.00 -0.05 23 6 -0.01 -0.00 -0.00 0.06 -0.06 0.06 0.01 -0.03 0.02 24 6 0.01 0.00 -0.01 -0.07 -0.01 0.19 -0.02 0.00 0.06 25 6 0.01 0.00 -0.02 -0.08 -0.02 0.24 -0.02 -0.01 0.06 26 6 0.11 -0.15 -0.11 0.07 0.02 -0.01 -0.08 -0.02 0.02 27 6 0.25 -0.14 -0.06 0.07 -0.03 -0.02 -0.08 0.04 0.02 28 6 -0.03 0.01 -0.01 -0.01 0.01 -0.00 0.01 -0.01 0.00 29 6 0.07 0.04 -0.13 0.01 -0.01 -0.04 -0.01 0.01 0.05 30 6 0.04 0.01 -0.10 0.02 -0.01 -0.02 -0.03 0.02 0.01 31 6 0.01 0.03 -0.00 -0.01 -0.02 -0.00 0.01 0.02 -0.00 32 1 0.04 -0.00 -0.04 -0.00 0.00 0.00 -0.01 -0.01 0.01 33 1 0.05 0.05 0.05 -0.00 -0.02 -0.02 -0.02 0.01 0.02 34 1 0.10 -0.08 -0.03 -0.03 0.02 -0.00 0.07 -0.15 -0.04 35 1 -0.01 0.13 0.01 0.02 -0.17 0.05 -0.14 0.22 0.10 36 1 -0.03 -0.03 -0.00 -0.01 -0.06 -0.01 -0.09 -0.11 -0.01 37 1 -0.02 0.01 -0.02 0.26 -0.23 0.12 0.07 -0.08 -0.01 38 1 -0.01 0.01 -0.00 0.04 -0.03 -0.12 -0.02 0.01 -0.06 39 1 0.01 -0.01 -0.00 -0.11 0.05 0.06 -0.04 -0.00 0.03 40 1 -0.01 -0.01 -0.02 0.18 -0.16 0.29 0.07 -0.10 0.08 41 1 0.45 -0.02 -0.24 0.05 -0.11 -0.11 -0.06 0.12 0.13 42 1 0.14 -0.14 -0.18 0.08 0.04 -0.02 -0.08 -0.06 0.01 43 1 0.02 -0.06 -0.22 0.07 0.05 -0.01 -0.08 -0.06 -0.00 44 1 -0.15 0.06 0.17 0.01 -0.01 0.03 0.04 0.05 -0.05 45 1 -0.12 0.05 0.19 0.06 -0.05 -0.05 -0.03 0.11 0.07 46 1 0.04 0.15 0.18 -0.03 -0.15 -0.22 0.09 0.29 0.36 47 1 0.06 -0.08 0.02 -0.06 0.10 -0.05 0.12 -0.27 -0.03 48 1 0.08 -0.15 -0.06 -0.07 0.30 0.13 0.17 -0.40 -0.17 58 59 60 A A A Frequencies -- 819.7148 834.4652 842.5703 Red. masses -- 1.4634 1.3839 1.3498 Frc consts -- 0.5794 0.5678 0.5646 IR Inten -- 54.5198 17.0830 10.8406 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 2 9 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 -0.01 -0.01 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 5 7 0.00 0.00 0.00 -0.01 0.01 0.03 -0.00 -0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 7 7 -0.00 0.00 0.00 -0.01 0.02 0.03 0.00 0.00 -0.00 8 7 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 10 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.00 11 6 0.00 -0.01 -0.01 0.02 -0.09 -0.15 0.00 0.00 0.00 12 6 -0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 14 6 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 16 6 0.01 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 17 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.02 18 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.03 -0.01 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.06 0.01 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.04 -0.10 -0.03 22 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.03 -0.08 -0.02 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 0.03 0.01 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.04 0.01 25 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.01 0.03 0.01 26 6 -0.02 -0.03 -0.01 0.00 0.01 -0.00 -0.00 0.00 -0.00 27 6 0.01 0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 28 6 0.04 0.06 0.03 -0.00 -0.00 -0.00 0.00 0.00 -0.00 29 6 -0.06 -0.08 -0.04 0.01 0.00 0.00 0.00 -0.00 0.00 30 6 -0.06 -0.08 -0.04 0.01 0.00 0.01 0.00 -0.00 0.00 31 6 0.05 0.07 0.03 -0.01 -0.01 -0.00 0.00 0.00 0.00 32 1 -0.00 0.00 0.00 -0.01 0.04 0.06 0.00 -0.00 -0.00 33 1 -0.01 0.04 0.06 -0.12 0.52 0.82 0.00 -0.00 -0.00 34 1 0.01 -0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 35 1 0.01 0.02 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 36 1 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.04 0.02 0.04 37 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.29 0.57 0.12 38 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.27 0.56 0.12 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.12 -0.24 -0.06 40 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.12 -0.25 -0.05 41 1 -0.06 -0.10 -0.04 0.00 0.00 -0.00 0.00 0.00 0.00 42 1 0.37 0.53 0.23 -0.02 -0.04 -0.01 -0.00 0.00 0.00 43 1 0.36 0.53 0.22 -0.01 -0.04 -0.02 0.00 -0.00 0.00 44 1 -0.00 0.02 0.02 -0.01 -0.01 -0.01 -0.00 -0.00 0.00 45 1 0.01 0.01 0.01 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 46 1 0.00 0.01 0.02 0.00 0.00 -0.01 -0.00 0.00 0.00 47 1 0.00 -0.00 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 48 1 0.00 -0.03 -0.01 0.00 0.02 0.01 -0.00 -0.01 -0.00 61 62 63 A A A Frequencies -- 857.0351 871.2192 875.2029 Red. masses -- 1.6511 1.5681 3.3990 Frc consts -- 0.7145 0.7013 1.5340 IR Inten -- 37.1551 36.9648 30.1701 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.01 -0.01 -0.01 0.01 -0.03 -0.03 0.05 -0.11 2 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 -0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.00 0.01 0.01 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.01 -0.00 5 7 -0.00 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 -0.01 6 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 0.02 0.01 -0.02 -0.00 0.01 -0.04 -0.00 0.04 9 7 0.00 0.01 0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 10 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.01 12 6 -0.00 0.00 0.00 -0.00 -0.02 0.00 -0.03 0.02 0.02 13 6 0.00 0.00 -0.00 0.02 0.03 -0.00 0.00 -0.00 -0.02 14 6 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.01 0.04 -0.04 15 6 -0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 -0.00 -0.03 16 6 -0.00 -0.01 0.00 -0.02 0.00 0.02 -0.04 0.00 0.04 17 6 0.02 0.01 0.03 0.05 -0.04 0.06 0.15 -0.14 0.23 18 6 -0.02 -0.08 -0.02 0.03 -0.01 0.02 0.09 -0.04 0.07 19 6 -0.02 -0.03 -0.01 -0.00 0.00 -0.00 -0.00 0.01 -0.00 20 6 0.06 0.11 0.03 0.00 -0.01 0.00 0.01 -0.04 0.01 21 6 -0.01 -0.04 -0.01 0.02 0.00 -0.02 0.05 0.01 -0.05 22 6 -0.00 -0.02 -0.01 0.01 0.01 -0.03 0.04 0.03 -0.10 23 6 0.03 0.07 0.02 0.00 -0.01 0.00 0.01 -0.02 0.01 24 6 -0.06 -0.09 -0.02 -0.03 0.02 0.02 -0.09 0.05 0.05 25 6 -0.05 -0.09 -0.02 -0.02 0.01 0.02 -0.06 0.03 0.07 26 6 -0.00 -0.00 -0.00 0.01 0.03 -0.00 -0.02 -0.02 -0.02 27 6 -0.00 -0.00 -0.00 -0.08 -0.11 -0.06 0.04 0.09 0.02 28 6 0.00 0.00 0.00 0.04 0.05 0.02 -0.02 -0.03 -0.02 29 6 -0.00 -0.00 0.00 -0.01 -0.03 -0.00 0.01 0.01 0.02 30 6 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.02 0.00 31 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.01 -0.00 32 1 0.00 -0.00 -0.00 0.00 -0.01 -0.01 0.02 -0.05 -0.09 33 1 0.00 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.01 -0.00 34 1 -0.00 0.00 0.00 -0.03 0.01 -0.00 -0.00 0.03 0.02 35 1 0.00 0.01 0.00 -0.02 -0.01 -0.00 0.04 0.08 -0.05 36 1 0.02 -0.07 0.02 0.11 -0.05 0.10 0.35 -0.19 0.35 37 1 0.07 0.12 0.03 0.01 -0.04 -0.00 0.03 -0.11 -0.00 38 1 0.06 0.14 0.02 -0.03 -0.02 -0.05 -0.10 -0.06 -0.15 39 1 0.28 0.64 0.13 -0.06 -0.01 -0.02 -0.16 -0.01 -0.07 40 1 0.26 0.55 0.13 -0.03 -0.02 0.02 -0.08 -0.05 0.06 41 1 0.01 0.01 0.01 0.48 0.73 0.31 -0.33 -0.46 -0.20 42 1 0.00 0.00 0.00 0.10 0.15 0.07 -0.08 -0.10 -0.03 43 1 0.00 0.00 0.00 -0.04 -0.08 -0.03 0.06 0.06 0.03 44 1 -0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.02 0.03 0.06 45 1 -0.00 -0.00 0.00 -0.03 -0.02 0.01 0.01 -0.01 0.00 46 1 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.03 0.06 47 1 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.01 -0.01 0.04 48 1 0.00 -0.02 -0.01 0.00 -0.00 -0.00 0.01 -0.13 -0.07 64 65 66 A A A Frequencies -- 878.2531 897.8770 927.8622 Red. masses -- 1.3753 4.2457 4.9451 Frc consts -- 0.6250 2.0167 2.5084 IR Inten -- 7.8843 26.4537 4.5967 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.01 0.01 -0.01 -0.01 0.02 -0.04 2 9 -0.00 0.00 0.00 -0.05 0.02 0.04 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.08 -0.03 -0.06 -0.00 0.00 0.00 4 8 -0.00 0.00 -0.00 -0.12 0.12 -0.03 0.01 -0.01 0.01 5 7 -0.00 0.00 0.01 0.00 0.02 0.04 0.00 0.01 0.00 6 7 -0.00 0.01 0.02 -0.04 0.02 -0.02 0.01 -0.01 0.01 7 7 -0.00 0.02 0.03 0.00 -0.01 0.01 -0.00 -0.00 0.00 8 7 -0.00 -0.00 0.00 0.02 -0.01 -0.01 0.18 0.01 -0.20 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.03 -0.09 -0.15 -0.00 -0.01 0.02 -0.00 -0.00 0.00 11 6 0.00 0.01 0.01 -0.01 0.03 -0.03 -0.00 -0.00 0.00 12 6 -0.00 -0.00 0.00 0.17 -0.16 -0.07 -0.01 0.02 -0.01 13 6 -0.00 -0.00 0.00 -0.03 -0.05 0.17 -0.01 -0.01 -0.01 14 6 0.00 0.00 -0.00 0.03 0.04 -0.03 -0.00 -0.04 0.01 15 6 0.00 0.00 -0.00 0.03 -0.00 -0.05 0.02 0.01 0.07 16 6 -0.00 0.00 0.00 0.03 0.02 -0.01 0.05 -0.01 -0.05 17 6 0.01 -0.01 0.01 0.00 -0.02 0.06 -0.14 -0.07 0.36 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.13 0.09 -0.12 19 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.01 -0.00 0.01 20 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.04 -0.06 21 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.05 0.00 0.07 22 6 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.03 0.00 0.13 23 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.02 0.01 -0.02 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.12 -0.05 -0.05 25 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.05 -0.01 -0.05 26 6 -0.00 -0.00 0.00 0.01 -0.07 0.15 0.01 0.01 -0.00 27 6 0.00 -0.00 0.00 0.06 -0.10 0.13 -0.00 0.01 -0.01 28 6 -0.00 -0.00 0.00 -0.03 0.01 0.03 0.00 0.00 -0.00 29 6 -0.00 0.00 -0.00 -0.03 0.09 -0.15 -0.01 -0.02 -0.00 30 6 -0.00 0.00 -0.00 -0.08 0.09 -0.08 0.02 0.02 0.01 31 6 0.00 -0.00 -0.00 0.05 -0.03 -0.01 -0.01 -0.00 -0.00 32 1 -0.15 0.50 0.83 0.01 -0.08 -0.02 -0.00 0.01 -0.01 33 1 0.01 -0.04 -0.06 -0.01 0.09 0.01 -0.01 -0.01 0.00 34 1 0.01 -0.00 -0.00 0.10 -0.07 -0.10 0.02 -0.04 -0.00 35 1 0.00 0.01 -0.00 0.07 0.08 -0.07 -0.05 -0.14 -0.08 36 1 0.02 -0.01 0.02 0.03 -0.04 0.08 0.14 -0.19 0.53 37 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 -0.04 -0.00 0.12 38 1 -0.00 -0.00 -0.01 -0.01 -0.01 -0.01 0.02 -0.12 0.14 39 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.15 -0.09 0.04 40 1 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.06 -0.01 -0.06 41 1 -0.00 -0.01 -0.00 0.12 -0.08 0.05 -0.01 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.08 0.02 -0.17 0.08 0.12 0.06 43 1 -0.00 0.00 0.00 -0.18 0.08 0.11 -0.08 -0.13 -0.06 44 1 0.00 0.00 -0.00 0.16 -0.21 -0.53 -0.02 0.02 0.08 45 1 -0.01 -0.00 0.00 -0.23 0.10 0.08 0.07 -0.01 -0.04 46 1 -0.00 0.00 0.00 -0.06 -0.09 0.03 -0.01 -0.08 -0.15 47 1 0.00 0.00 0.01 -0.02 0.13 0.18 -0.05 0.09 -0.06 48 1 -0.00 -0.01 -0.01 -0.07 -0.22 -0.11 -0.05 0.28 0.14 67 68 69 A A A Frequencies -- 931.7681 943.5853 965.1937 Red. masses -- 1.3411 2.4500 6.6726 Frc consts -- 0.6860 1.2852 3.6625 IR Inten -- 2.1891 20.5458 16.8113 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.00 0.00 0.00 3 9 -0.01 0.01 0.01 0.05 -0.02 -0.04 0.00 -0.00 -0.00 4 8 -0.01 0.01 0.00 0.07 -0.06 -0.00 -0.00 0.00 -0.00 5 7 0.00 -0.01 -0.00 -0.01 0.03 0.00 0.08 -0.09 0.07 6 7 -0.01 0.01 -0.01 0.07 -0.05 0.04 -0.09 -0.19 0.10 7 7 0.00 0.00 0.00 -0.02 -0.00 -0.01 0.07 0.41 -0.23 8 7 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 9 7 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 -0.01 0.00 0.00 -0.32 -0.05 -0.02 11 6 0.00 0.00 -0.00 0.00 -0.02 0.01 0.22 -0.03 0.05 12 6 0.02 -0.03 0.02 -0.11 0.11 -0.12 0.05 -0.00 0.00 13 6 0.03 0.02 0.00 -0.08 -0.03 -0.02 0.01 0.01 0.00 14 6 -0.01 -0.00 0.01 0.01 -0.01 -0.02 -0.00 0.01 0.01 15 6 -0.00 -0.01 0.00 0.01 0.03 0.01 0.00 -0.01 -0.01 16 6 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 -0.00 0.01 17 6 -0.01 -0.00 0.02 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 -0.01 0.01 -0.01 0.01 -0.00 0.01 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 22 6 -0.00 -0.00 0.01 0.00 0.00 -0.01 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 24 6 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 26 6 0.01 0.01 -0.02 0.02 0.01 0.11 -0.00 -0.00 0.00 27 6 -0.02 -0.02 -0.03 -0.02 -0.07 0.10 0.00 -0.00 0.01 28 6 0.00 -0.00 -0.01 -0.03 0.00 0.03 -0.00 0.00 0.00 29 6 0.06 0.07 0.05 0.00 0.09 -0.09 -0.00 0.00 -0.01 30 6 -0.05 -0.09 -0.03 -0.05 0.01 -0.04 -0.00 0.00 -0.00 31 6 0.00 0.02 0.01 0.02 -0.02 0.00 0.00 -0.00 0.00 32 1 0.00 -0.02 0.01 -0.01 0.08 -0.06 -0.31 -0.33 0.11 33 1 0.01 0.01 -0.01 -0.03 -0.05 0.05 -0.05 -0.46 0.32 34 1 -0.03 0.01 -0.00 0.10 -0.04 0.01 -0.00 0.01 0.00 35 1 -0.02 -0.02 0.00 0.01 -0.01 -0.04 -0.00 0.01 0.02 36 1 0.01 -0.01 0.03 0.00 -0.00 -0.00 0.00 0.00 0.00 37 1 -0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 38 1 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 39 1 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 0.00 40 1 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 41 1 0.08 0.13 0.03 0.08 0.09 0.19 -0.00 -0.01 0.00 42 1 -0.36 -0.52 -0.20 -0.09 -0.16 -0.20 0.00 0.01 -0.01 43 1 0.40 0.53 0.21 -0.00 0.22 0.24 -0.01 -0.00 0.01 44 1 0.02 -0.03 -0.11 -0.15 0.09 0.51 0.08 0.05 -0.01 45 1 -0.09 0.03 0.06 0.42 -0.21 -0.31 0.02 -0.02 -0.00 46 1 0.00 -0.01 -0.02 -0.01 0.00 0.02 -0.00 -0.01 -0.01 47 1 -0.00 -0.02 -0.03 -0.01 0.08 0.07 0.00 -0.01 -0.01 48 1 0.00 0.04 0.02 -0.02 -0.01 -0.00 -0.00 -0.02 -0.01 70 71 72 A A A Frequencies -- 969.3607 979.2624 998.6558 Red. masses -- 1.3106 1.3146 2.3645 Frc consts -- 0.7256 0.7427 1.3894 IR Inten -- 0.0366 0.1275 8.4058 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.01 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 4 8 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.05 0.00 -0.02 5 7 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.03 -0.02 -0.02 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 7 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.00 8 7 0.00 -0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.02 9 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.01 11 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 0.02 12 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 -0.01 -0.03 13 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.12 0.09 0.01 14 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.07 0.08 0.15 15 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.07 -0.12 -0.11 16 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 0.07 17 6 0.00 -0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 18 6 0.00 0.01 0.00 -0.00 -0.01 -0.00 -0.02 0.03 -0.06 19 6 -0.00 -0.01 -0.00 0.00 0.01 0.00 -0.00 0.00 0.00 20 6 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.03 0.02 -0.03 21 6 0.05 0.10 0.02 0.00 0.01 0.00 -0.00 0.00 0.01 22 6 -0.05 -0.10 -0.03 -0.01 -0.01 -0.00 -0.01 -0.01 0.04 23 6 0.01 0.02 0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 24 6 0.00 0.00 0.00 0.05 0.10 0.02 0.04 -0.02 -0.02 25 6 -0.00 -0.00 -0.00 -0.05 -0.11 -0.02 0.00 0.00 -0.00 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.03 28 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.01 29 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.03 30 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 31 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 32 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.03 -0.01 33 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.00 0.01 34 1 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.11 0.06 0.01 35 1 -0.00 -0.00 -0.01 0.00 0.00 0.01 0.23 0.38 0.37 36 1 -0.02 -0.02 -0.00 -0.00 -0.01 -0.00 0.06 -0.02 0.05 37 1 -0.28 -0.59 -0.11 -0.01 -0.03 -0.01 -0.00 -0.01 0.02 38 1 0.30 0.65 0.14 0.01 0.02 0.01 0.00 -0.01 0.05 39 1 0.03 0.05 0.01 -0.28 -0.60 -0.14 0.05 -0.01 -0.00 40 1 -0.02 -0.03 -0.01 0.31 0.63 0.14 0.00 -0.02 -0.01 41 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.05 0.04 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 -0.03 43 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.05 -0.01 0.06 44 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.13 -0.12 0.10 45 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.07 -0.15 -0.10 46 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.08 0.14 0.13 47 1 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.12 -0.44 -0.20 48 1 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.19 -0.27 -0.15 73 74 75 A A A Frequencies -- 1013.2741 1028.9667 1036.1538 Red. masses -- 2.9018 2.1570 3.0292 Frc consts -- 1.7554 1.3455 1.9161 IR Inten -- 29.5630 35.5890 4.3938 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.01 -0.00 -0.01 -0.00 0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.03 -0.01 -0.03 -0.02 0.00 0.01 0.00 -0.00 -0.00 4 8 0.06 -0.06 0.01 0.06 -0.04 0.01 0.01 -0.00 0.00 5 7 -0.01 -0.05 -0.01 -0.02 -0.00 0.00 0.01 -0.02 0.02 6 7 -0.07 0.07 -0.05 0.00 0.01 -0.00 -0.09 0.07 -0.06 7 7 0.02 -0.00 0.01 0.00 -0.00 -0.00 0.01 -0.01 0.01 8 7 0.01 -0.00 0.00 0.06 -0.02 -0.00 -0.03 -0.00 0.03 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 10 6 0.02 0.02 -0.01 0.01 0.01 -0.00 0.02 0.01 -0.01 11 6 0.03 -0.04 0.03 0.01 -0.02 0.01 0.03 -0.05 0.03 12 6 -0.01 -0.03 0.05 -0.02 -0.03 -0.07 0.02 0.03 0.01 13 6 0.10 0.23 -0.08 -0.04 0.11 0.10 -0.04 -0.05 -0.04 14 6 -0.09 0.02 -0.01 -0.08 0.07 0.05 0.02 -0.02 -0.01 15 6 0.01 -0.04 0.05 0.10 -0.01 -0.10 -0.00 0.02 0.00 16 6 0.00 -0.01 -0.02 -0.07 0.00 0.11 0.01 -0.00 -0.00 17 6 -0.00 0.00 -0.01 -0.02 0.01 -0.01 0.03 -0.01 -0.01 18 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.00 0.00 -0.01 19 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.02 21 6 -0.00 -0.00 -0.00 0.01 -0.00 -0.01 0.13 -0.03 -0.12 22 6 0.01 0.00 -0.02 -0.01 -0.00 0.02 -0.11 0.01 0.16 23 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.01 -0.02 24 6 -0.01 0.00 0.01 0.02 -0.01 -0.02 0.14 -0.04 -0.13 25 6 0.00 0.00 -0.00 -0.01 0.00 0.01 -0.10 0.01 0.15 26 6 -0.06 -0.03 -0.03 -0.00 -0.02 0.00 0.01 0.02 -0.00 27 6 0.03 -0.04 0.12 0.01 0.02 -0.05 -0.00 -0.01 0.01 28 6 -0.02 0.00 0.04 0.01 0.00 -0.02 -0.00 -0.00 0.00 29 6 -0.02 0.06 -0.13 0.00 -0.03 0.05 -0.00 0.01 -0.01 30 6 0.01 -0.02 0.04 0.00 0.00 -0.01 0.00 -0.01 0.01 31 6 0.01 -0.00 0.02 0.00 0.01 -0.01 -0.00 -0.00 0.00 32 1 0.03 -0.10 0.07 0.01 0.00 -0.00 0.03 -0.13 0.08 33 1 0.04 -0.04 0.02 0.01 -0.00 0.02 -0.01 -0.12 0.07 34 1 -0.21 0.09 0.04 0.12 -0.06 0.01 0.00 -0.00 0.00 35 1 -0.32 -0.31 -0.12 -0.25 -0.18 -0.07 0.03 0.02 0.03 36 1 -0.04 0.03 -0.02 -0.04 0.02 -0.03 0.09 -0.04 0.02 37 1 0.00 0.01 -0.00 0.00 0.01 -0.05 0.05 0.05 -0.41 38 1 0.00 -0.00 -0.02 -0.03 0.01 0.02 -0.37 0.16 0.12 39 1 -0.01 0.01 0.01 0.01 -0.00 -0.04 0.07 0.06 -0.40 40 1 -0.00 -0.01 -0.00 -0.02 0.01 0.01 -0.40 0.17 0.10 41 1 -0.15 -0.15 0.27 0.06 -0.00 -0.18 -0.00 0.01 0.06 42 1 -0.04 0.12 -0.11 -0.01 -0.01 0.06 -0.02 0.01 -0.02 43 1 -0.17 -0.06 0.31 0.08 0.01 -0.15 -0.01 -0.00 0.04 44 1 -0.00 -0.04 -0.11 -0.06 -0.10 0.04 0.09 0.14 0.02 45 1 -0.18 -0.12 0.03 0.05 -0.12 -0.11 0.00 0.03 0.01 46 1 -0.01 -0.16 -0.24 -0.17 -0.35 -0.07 0.01 0.06 0.06 47 1 -0.08 0.05 -0.14 -0.09 0.38 0.34 0.02 0.00 0.04 48 1 -0.08 0.28 0.14 -0.24 -0.36 -0.21 0.02 -0.03 -0.01 76 77 78 A A A Frequencies -- 1038.1921 1065.5355 1080.9812 Red. masses -- 3.7788 2.3801 2.3476 Frc consts -- 2.3997 1.5922 1.6162 IR Inten -- 66.6585 32.4965 104.4843 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 3 9 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.01 0.01 -0.00 -0.05 0.02 -0.02 0.01 -0.01 -0.00 5 7 -0.02 0.04 -0.05 -0.03 -0.00 -0.00 -0.01 -0.00 0.00 6 7 0.22 -0.19 0.15 -0.02 0.03 -0.02 -0.00 0.01 -0.01 7 7 -0.04 0.02 -0.02 0.01 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.01 -0.00 0.01 0.03 0.00 -0.03 -0.15 0.01 0.11 9 7 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.06 -0.05 0.02 0.02 0.02 -0.01 0.01 0.00 -0.00 11 6 -0.08 0.17 -0.11 0.03 -0.07 0.05 0.01 -0.02 0.01 12 6 -0.03 -0.07 0.04 -0.04 0.02 -0.08 -0.00 -0.02 -0.04 13 6 0.08 0.09 0.02 0.12 0.03 0.11 0.01 0.09 0.07 14 6 -0.04 0.00 -0.03 -0.03 0.04 -0.04 -0.02 -0.04 -0.01 15 6 -0.01 -0.02 0.04 -0.02 -0.06 0.07 -0.02 0.01 0.02 16 6 0.02 -0.00 -0.03 0.02 0.00 -0.07 0.13 -0.00 -0.09 17 6 0.01 -0.00 -0.01 -0.01 -0.00 0.02 0.06 -0.00 -0.05 18 6 0.01 -0.01 0.02 0.02 -0.03 0.06 -0.05 0.03 -0.05 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.01 0.05 -0.03 0.05 -0.07 0.04 -0.06 21 6 0.07 -0.02 -0.06 0.02 -0.01 -0.02 -0.02 0.01 0.02 22 6 -0.05 0.01 0.06 -0.01 0.01 -0.02 -0.00 -0.01 0.03 23 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.01 24 6 0.05 -0.01 -0.06 -0.03 0.01 -0.01 0.05 -0.02 0.00 25 6 -0.05 0.01 0.08 -0.02 0.00 0.03 0.02 0.00 -0.04 26 6 -0.02 -0.03 -0.02 0.02 -0.07 0.08 -0.00 -0.04 0.04 27 6 0.01 0.01 0.01 -0.04 0.06 -0.06 -0.01 0.02 -0.03 28 6 -0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.01 29 6 -0.00 0.00 -0.01 0.02 -0.05 0.07 0.01 -0.02 0.03 30 6 0.00 0.00 0.00 -0.04 0.05 -0.05 -0.01 0.02 -0.02 31 6 0.00 0.00 0.00 0.03 -0.02 -0.00 0.01 -0.01 0.00 32 1 -0.08 0.34 -0.22 0.02 -0.03 0.03 0.01 -0.02 0.01 33 1 0.02 0.34 -0.22 -0.01 -0.14 0.10 0.00 -0.03 0.03 34 1 -0.07 0.02 -0.01 0.08 -0.04 -0.03 0.08 -0.07 -0.02 35 1 -0.12 -0.11 -0.08 0.02 0.03 -0.21 -0.20 -0.18 0.21 36 1 -0.01 0.01 -0.02 -0.27 0.13 -0.11 0.65 -0.31 0.25 37 1 0.03 0.03 -0.22 -0.00 0.04 -0.15 0.02 -0.08 0.21 38 1 -0.19 0.08 0.04 -0.06 0.04 -0.04 0.01 -0.01 0.04 39 1 0.02 0.03 -0.20 -0.05 0.04 -0.08 0.08 -0.06 0.10 40 1 -0.21 0.09 0.05 -0.10 0.05 0.02 0.07 -0.03 -0.03 41 1 -0.04 -0.05 0.01 0.06 0.04 -0.29 0.06 0.01 -0.19 42 1 0.01 0.02 -0.00 0.23 -0.17 0.05 0.08 -0.06 0.03 43 1 -0.02 -0.01 0.02 0.02 0.05 -0.18 0.03 0.02 -0.10 44 1 -0.14 -0.29 -0.13 -0.14 -0.15 0.11 -0.05 -0.09 0.00 45 1 -0.12 -0.01 0.07 0.22 -0.06 -0.14 0.05 -0.06 -0.07 46 1 0.01 -0.03 -0.10 0.06 -0.03 -0.21 0.01 0.06 0.04 47 1 -0.03 -0.02 -0.11 -0.03 -0.13 -0.27 0.00 -0.02 -0.01 48 1 -0.01 0.17 0.09 0.02 0.36 0.19 0.03 0.05 0.03 79 80 81 A A A Frequencies -- 1111.7930 1122.4306 1131.6292 Red. masses -- 1.7404 2.3531 1.9952 Frc consts -- 1.2675 1.7466 1.5054 IR Inten -- 31.3725 16.5813 12.8236 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.02 0.01 0.01 -0.01 0.00 0.01 0.01 -0.01 -0.00 3 9 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 4 8 -0.02 0.02 -0.01 0.03 -0.00 0.01 -0.06 0.04 -0.01 5 7 0.00 -0.00 -0.01 0.02 -0.01 0.02 -0.03 0.03 -0.02 6 7 0.00 -0.00 0.00 -0.01 -0.00 -0.00 0.01 -0.01 0.00 7 7 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 8 7 0.03 -0.02 0.02 0.01 -0.02 0.05 0.05 -0.04 0.05 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 0.00 -0.00 -0.01 -0.01 0.00 0.01 0.01 -0.00 11 6 -0.00 0.00 -0.00 -0.01 0.03 -0.02 0.01 -0.05 0.03 12 6 -0.01 0.02 0.05 0.01 -0.00 0.02 -0.02 0.04 0.00 13 6 0.09 -0.03 -0.08 -0.10 -0.08 -0.05 0.13 -0.08 0.01 14 6 -0.03 -0.06 -0.03 -0.00 0.24 0.02 -0.05 -0.00 -0.08 15 6 0.02 0.06 -0.01 0.04 -0.15 0.02 0.01 0.02 0.02 16 6 -0.05 -0.00 0.08 -0.01 -0.05 0.01 -0.07 -0.01 0.09 17 6 -0.00 0.01 -0.02 0.01 0.01 -0.04 0.00 0.02 -0.05 18 6 -0.01 0.01 -0.02 -0.02 0.01 0.00 -0.03 0.01 -0.00 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 20 6 -0.02 0.02 -0.02 -0.03 0.02 -0.01 -0.05 0.03 -0.00 21 6 -0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 22 6 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 23 6 -0.00 -0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 24 6 0.02 -0.01 -0.00 0.03 -0.01 0.00 0.04 -0.02 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.04 26 6 0.03 -0.03 0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 27 6 -0.06 0.06 -0.04 -0.02 0.01 -0.02 0.01 -0.02 0.04 28 6 -0.00 -0.00 0.02 0.00 -0.00 -0.00 0.00 -0.00 0.00 29 6 0.05 -0.03 -0.00 0.01 -0.01 0.00 -0.03 0.02 -0.01 30 6 -0.06 0.04 0.00 -0.02 0.01 0.00 0.03 -0.02 -0.01 31 6 0.04 -0.04 0.02 0.02 -0.01 -0.00 -0.02 0.02 -0.01 32 1 -0.00 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.05 -0.02 33 1 -0.01 -0.01 0.00 0.03 0.11 -0.07 -0.05 -0.15 0.09 34 1 -0.15 0.08 0.01 0.06 -0.01 0.01 -0.02 0.02 -0.02 35 1 -0.01 -0.06 -0.10 0.09 0.27 -0.19 0.10 0.06 -0.39 36 1 0.10 -0.05 0.03 0.28 -0.10 0.09 0.28 -0.13 0.09 37 1 0.01 -0.02 0.05 0.05 -0.05 0.13 0.08 -0.08 0.20 38 1 -0.00 -0.00 0.01 -0.08 0.04 -0.02 -0.15 0.08 -0.04 39 1 0.03 -0.02 0.03 0.06 -0.05 0.11 0.10 -0.09 0.19 40 1 0.03 -0.02 -0.01 -0.04 0.03 -0.03 -0.08 0.06 -0.06 41 1 -0.06 0.06 -0.05 0.00 0.04 -0.00 -0.06 -0.04 0.17 42 1 0.63 -0.40 -0.07 0.16 -0.11 -0.02 -0.38 0.24 0.03 43 1 -0.29 0.03 0.40 -0.08 0.01 0.13 0.16 -0.01 -0.24 44 1 -0.02 0.00 -0.01 0.12 0.19 0.02 -0.14 -0.18 0.01 45 1 -0.02 0.02 0.05 -0.12 -0.07 0.02 0.19 0.19 0.03 46 1 -0.05 0.01 0.09 0.04 -0.29 -0.42 -0.02 -0.04 -0.04 47 1 0.01 0.10 0.14 -0.09 -0.01 -0.28 -0.01 0.06 0.01 48 1 -0.04 -0.13 -0.06 -0.08 0.28 0.13 -0.05 0.04 0.02 82 83 84 A A A Frequencies -- 1144.4328 1162.8093 1169.2085 Red. masses -- 1.4036 1.8456 1.8703 Frc consts -- 1.0831 1.4703 1.5064 IR Inten -- 18.7053 106.0476 26.8769 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 -0.00 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.00 3 9 -0.00 0.00 0.00 -0.03 0.01 0.03 -0.00 0.00 0.00 4 8 -0.01 0.01 -0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 5 7 -0.01 0.01 -0.01 -0.05 0.04 -0.02 0.05 0.05 -0.02 6 7 0.00 -0.00 0.00 0.02 -0.01 0.01 0.02 0.00 0.00 7 7 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.03 0.07 -0.05 8 7 -0.00 -0.02 0.05 -0.04 0.02 -0.02 0.01 -0.00 0.00 9 7 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 -0.00 0.02 0.01 0.00 0.15 -0.08 0.07 11 6 0.00 -0.01 0.01 0.01 -0.05 0.03 -0.12 0.05 -0.05 12 6 -0.00 0.01 0.00 -0.00 0.00 -0.02 -0.04 -0.04 0.01 13 6 0.03 -0.03 -0.01 0.01 -0.07 0.07 -0.02 0.03 0.00 14 6 -0.02 0.03 -0.02 -0.04 0.03 0.06 0.02 0.00 -0.01 15 6 0.01 -0.01 0.01 0.04 -0.02 -0.02 -0.01 -0.00 0.00 16 6 -0.00 -0.01 0.02 0.06 0.00 -0.07 -0.01 -0.00 0.01 17 6 0.01 -0.00 -0.01 0.00 -0.01 0.01 -0.00 0.00 -0.00 18 6 0.00 0.01 -0.02 0.00 -0.00 0.01 0.00 0.00 -0.00 19 6 -0.01 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 20 6 0.00 0.01 -0.07 0.02 -0.01 0.01 -0.00 0.00 -0.00 21 6 -0.06 0.03 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 22 6 0.01 -0.02 0.08 -0.00 0.00 -0.01 0.00 -0.00 0.00 23 6 0.03 -0.01 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 24 6 -0.04 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.00 -0.00 25 6 0.02 -0.02 0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 26 6 0.00 -0.00 -0.00 0.00 0.05 -0.12 -0.00 -0.00 0.00 27 6 -0.00 -0.00 0.01 0.03 -0.01 -0.02 -0.00 0.00 -0.00 28 6 0.00 -0.00 0.00 0.05 -0.02 -0.04 0.00 -0.00 -0.00 29 6 -0.00 0.00 -0.00 0.03 -0.00 -0.04 -0.00 -0.00 0.01 30 6 0.00 -0.00 -0.00 -0.01 -0.01 0.05 0.00 0.00 -0.00 31 6 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.02 -0.01 -0.01 32 1 0.00 0.02 -0.01 0.02 0.05 -0.02 0.19 -0.45 0.31 33 1 -0.01 -0.04 0.02 -0.09 -0.22 0.12 -0.49 -0.51 0.24 34 1 0.02 -0.00 -0.00 0.20 -0.10 -0.02 -0.01 0.00 0.00 35 1 0.01 0.04 -0.11 -0.10 0.00 0.19 0.03 0.01 -0.04 36 1 0.08 -0.03 0.03 -0.03 0.01 -0.01 0.00 0.00 -0.00 37 1 -0.15 0.12 -0.29 0.00 0.00 -0.02 0.00 -0.00 0.01 38 1 0.37 -0.20 0.15 -0.01 0.01 -0.01 0.00 -0.00 0.00 39 1 -0.16 0.17 -0.44 -0.01 -0.00 0.01 0.00 -0.00 0.00 40 1 0.49 -0.28 0.14 -0.06 0.03 -0.01 0.01 -0.00 0.00 41 1 -0.03 -0.00 0.05 -0.21 -0.02 0.40 -0.00 0.00 -0.01 42 1 -0.06 0.04 0.00 0.13 -0.07 -0.05 -0.01 0.01 0.01 43 1 0.02 -0.00 -0.04 -0.23 -0.03 0.45 -0.01 -0.00 0.01 44 1 -0.03 -0.04 -0.00 -0.14 -0.25 -0.04 -0.05 -0.06 0.00 45 1 0.04 0.05 0.02 0.21 0.31 0.07 -0.08 -0.08 -0.00 46 1 -0.00 -0.05 -0.07 -0.04 -0.13 -0.06 0.02 0.03 0.00 47 1 -0.02 0.02 -0.03 -0.03 0.08 0.04 0.00 -0.03 -0.03 48 1 -0.03 0.05 0.03 -0.07 -0.02 -0.02 0.02 0.02 0.01 85 86 87 A A A Frequencies -- 1183.6460 1201.1351 1211.8754 Red. masses -- 2.5413 1.2210 1.9539 Frc consts -- 2.0977 1.0379 1.6907 IR Inten -- 17.1216 14.6387 164.6547 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.06 0.02 0.03 3 9 -0.03 0.01 0.03 -0.00 0.00 0.00 -0.04 0.01 0.03 4 8 0.02 -0.03 0.01 -0.00 -0.00 0.00 -0.02 0.01 -0.01 5 7 0.01 -0.01 0.02 0.00 -0.00 0.00 0.05 -0.04 0.02 6 7 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.01 -0.01 7 7 -0.01 -0.01 0.00 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 8 7 0.06 -0.03 0.03 0.00 -0.01 0.01 -0.01 0.01 -0.01 9 7 -0.00 0.00 -0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 10 6 -0.03 0.00 -0.01 -0.00 -0.00 -0.00 -0.01 -0.01 0.00 11 6 0.02 0.00 0.00 0.00 0.00 -0.00 -0.01 0.04 -0.03 12 6 0.02 -0.04 -0.07 0.00 -0.00 -0.00 -0.02 0.02 0.01 13 6 -0.11 0.12 0.16 -0.00 0.00 0.00 0.05 -0.01 0.01 14 6 0.08 -0.05 -0.12 0.00 -0.00 -0.01 -0.03 -0.02 0.02 15 6 -0.09 0.02 0.04 -0.00 0.00 0.00 0.02 0.01 -0.01 16 6 -0.07 0.00 0.08 -0.00 -0.00 0.01 0.02 0.01 -0.02 17 6 -0.00 0.01 -0.02 -0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 -0.00 0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 20 6 -0.02 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.01 0.01 -0.05 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.01 0.03 -0.02 0.00 -0.00 0.00 -0.00 23 6 0.00 -0.00 0.00 -0.06 0.04 -0.06 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.01 -0.01 -0.00 0.04 -0.00 0.00 -0.00 25 6 0.01 -0.00 -0.01 -0.03 0.01 0.03 0.00 -0.00 0.00 26 6 -0.02 0.03 -0.08 0.00 -0.00 -0.00 0.07 -0.05 0.01 27 6 0.03 -0.00 -0.04 -0.00 0.00 -0.00 -0.05 0.04 -0.01 28 6 0.06 -0.02 -0.04 0.00 -0.00 -0.00 0.08 -0.03 -0.06 29 6 0.02 -0.01 -0.01 0.00 -0.00 0.00 -0.01 -0.01 0.03 30 6 -0.00 -0.01 0.03 -0.00 0.00 -0.00 -0.02 0.04 -0.05 31 6 0.00 0.01 -0.03 0.00 -0.00 -0.00 0.14 -0.07 -0.07 32 1 -0.03 0.00 -0.01 -0.00 -0.00 0.00 -0.01 -0.13 0.07 33 1 0.09 0.12 -0.06 0.00 0.01 -0.00 0.07 0.19 -0.10 34 1 0.24 -0.12 -0.01 0.01 -0.01 -0.00 0.10 -0.04 -0.01 35 1 0.25 0.02 -0.47 0.01 0.01 -0.03 -0.01 0.03 0.08 36 1 0.07 -0.03 0.01 0.08 -0.04 0.04 -0.00 -0.00 0.00 37 1 0.01 -0.01 0.04 -0.09 0.12 -0.39 0.00 -0.00 0.01 38 1 -0.03 0.01 0.01 0.56 -0.28 0.09 -0.02 0.01 -0.01 39 1 0.00 0.00 -0.03 0.10 -0.15 0.47 -0.01 0.01 -0.02 40 1 0.09 -0.04 0.01 -0.32 0.16 -0.02 -0.00 0.00 0.00 41 1 -0.12 -0.03 0.19 -0.01 -0.00 0.01 -0.42 0.01 0.61 42 1 0.08 -0.04 -0.01 -0.01 0.00 0.00 -0.29 0.17 0.06 43 1 -0.19 -0.03 0.37 -0.00 0.00 0.00 -0.01 0.04 -0.06 44 1 0.04 0.01 0.02 0.00 0.00 0.00 0.07 0.18 0.08 45 1 -0.00 -0.08 -0.08 -0.00 -0.01 -0.00 -0.09 -0.29 -0.10 46 1 0.10 0.29 0.08 0.00 0.01 -0.00 -0.03 -0.06 0.01 47 1 0.04 -0.21 -0.13 0.00 -0.01 -0.01 0.00 0.05 0.05 48 1 0.17 0.12 0.08 0.01 0.01 0.00 -0.04 -0.03 -0.02 88 89 90 A A A Frequencies -- 1225.5991 1233.8516 1239.1352 Red. masses -- 1.8706 2.4039 2.3581 Frc consts -- 1.6555 2.1562 2.1333 IR Inten -- 45.9460 15.5077 13.2045 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.02 -0.01 0.01 -0.01 0.00 -0.00 2 9 -0.04 0.02 0.03 0.00 -0.00 0.00 0.04 -0.02 -0.03 3 9 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 4 8 0.04 -0.02 0.00 0.00 -0.00 -0.00 -0.04 0.01 -0.00 5 7 -0.01 0.06 -0.03 0.05 0.02 -0.00 0.15 0.01 0.02 6 7 -0.05 -0.04 0.01 -0.05 -0.02 0.00 -0.11 -0.03 -0.00 7 7 0.08 -0.03 0.03 0.04 -0.02 0.02 0.06 -0.04 0.03 8 7 -0.00 -0.00 0.01 0.02 0.01 -0.07 -0.01 -0.00 0.02 9 7 -0.01 0.00 -0.01 0.03 -0.02 0.03 -0.01 0.01 -0.01 10 6 -0.01 0.03 -0.02 -0.01 0.02 -0.01 -0.01 0.02 -0.02 11 6 0.02 -0.01 0.01 -0.01 0.03 -0.02 -0.03 0.08 -0.06 12 6 0.01 -0.03 0.03 -0.02 -0.02 0.01 -0.07 -0.03 -0.01 13 6 -0.09 0.04 -0.05 0.00 0.01 0.00 0.09 -0.03 0.06 14 6 0.04 0.02 -0.01 0.00 -0.02 0.03 -0.04 -0.01 -0.01 15 6 -0.02 -0.01 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 16 6 -0.01 -0.01 0.02 -0.02 0.02 -0.02 0.02 0.00 -0.01 17 6 0.02 -0.01 0.02 -0.11 0.06 -0.06 0.04 -0.02 0.02 18 6 0.02 -0.00 -0.01 -0.07 0.01 0.04 0.02 -0.00 -0.01 19 6 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 0.00 -0.00 20 6 -0.02 0.02 -0.03 0.11 -0.08 0.13 -0.03 0.02 -0.04 21 6 -0.01 0.00 -0.00 0.06 -0.03 0.01 -0.02 0.01 -0.00 22 6 0.00 -0.01 0.01 -0.02 0.03 -0.07 0.01 -0.01 0.02 23 6 0.01 -0.01 0.01 -0.09 0.06 -0.08 0.04 -0.02 0.03 24 6 0.01 -0.01 0.00 -0.07 0.04 -0.03 0.02 -0.01 0.01 25 6 -0.01 0.01 -0.01 0.04 -0.03 0.06 -0.01 0.01 -0.02 26 6 0.01 -0.02 0.03 -0.00 0.01 -0.00 0.00 0.01 -0.03 27 6 -0.04 0.03 -0.00 0.00 -0.00 -0.00 0.03 -0.02 0.00 28 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 29 6 -0.01 -0.01 0.04 0.00 -0.00 0.00 0.01 0.01 -0.04 30 6 0.01 0.01 -0.04 0.00 -0.00 0.00 -0.02 -0.00 0.03 31 6 0.11 -0.05 -0.06 -0.00 0.00 -0.00 -0.10 0.04 0.07 32 1 -0.04 0.55 -0.34 -0.02 0.28 -0.17 -0.05 0.42 -0.27 33 1 -0.24 -0.43 0.24 -0.14 -0.18 0.09 -0.23 -0.24 0.11 34 1 -0.16 0.07 0.02 -0.03 0.02 0.01 0.25 -0.12 -0.02 35 1 -0.01 -0.03 0.01 0.06 0.04 0.00 0.00 0.04 -0.00 36 1 -0.14 0.08 -0.07 0.60 -0.31 0.31 -0.16 0.08 -0.09 37 1 -0.00 -0.00 0.03 0.05 -0.03 -0.04 -0.03 0.02 -0.02 38 1 0.01 -0.01 0.02 -0.07 0.06 -0.09 0.02 -0.02 0.03 39 1 0.03 -0.02 0.04 -0.12 0.10 -0.19 0.04 -0.03 0.05 40 1 -0.02 0.01 -0.02 0.14 -0.09 0.09 -0.06 0.04 -0.03 41 1 -0.04 0.03 0.00 0.02 -0.00 -0.03 -0.03 -0.03 0.10 42 1 -0.16 0.09 0.06 -0.00 0.00 0.00 0.16 -0.09 -0.06 43 1 -0.03 0.00 0.04 -0.01 -0.00 0.03 0.06 0.01 -0.11 44 1 -0.06 -0.17 -0.15 0.02 0.05 0.02 0.08 0.24 0.17 45 1 0.01 0.15 0.09 -0.06 -0.12 -0.03 -0.16 -0.41 -0.13 46 1 0.03 0.06 0.00 -0.01 -0.00 0.03 -0.02 -0.05 -0.02 47 1 0.00 -0.04 -0.04 0.01 0.00 0.03 -0.01 0.03 0.01 48 1 0.04 0.02 0.01 -0.00 -0.03 -0.02 -0.04 0.00 0.00 91 92 93 A A A Frequencies -- 1246.9860 1264.6681 1303.3034 Red. masses -- 2.2996 1.4857 6.0967 Frc consts -- 2.1068 1.4001 6.1015 IR Inten -- 8.1153 32.7518 17.5252 Atom AN X Y Z X Y Z X Y Z 1 16 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.02 0.00 0.02 0.07 -0.03 -0.06 3 9 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.14 0.06 0.09 4 8 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.03 0.00 -0.02 5 7 -0.00 0.00 -0.00 0.04 -0.01 0.01 -0.05 -0.01 -0.01 6 7 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.02 -0.03 0.01 7 7 -0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.02 0.03 -0.02 8 7 0.01 0.00 -0.02 -0.01 0.00 0.01 0.01 -0.00 -0.01 9 7 -0.06 0.04 -0.06 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.07 -0.00 0.01 11 6 0.00 -0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.01 12 6 0.00 -0.00 -0.00 -0.02 0.00 -0.01 0.03 0.01 0.01 13 6 -0.01 0.00 -0.00 0.06 -0.03 0.02 -0.01 -0.00 -0.08 14 6 0.00 -0.01 0.01 -0.04 -0.02 0.00 0.03 0.04 -0.00 15 6 -0.00 0.00 -0.00 0.02 0.00 0.00 -0.02 -0.00 -0.01 16 6 -0.01 0.00 0.00 0.02 0.00 -0.01 -0.01 -0.00 0.01 17 6 -0.05 0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.00 18 6 -0.04 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.00 0.01 19 6 -0.02 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.00 -0.00 20 6 0.06 -0.04 0.05 -0.01 0.01 -0.01 -0.01 0.00 0.00 21 6 -0.08 0.04 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 0.04 -0.02 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 23 6 0.17 -0.12 0.17 -0.00 0.00 -0.00 -0.00 -0.00 0.00 24 6 -0.00 -0.01 0.04 0.00 -0.00 -0.00 0.00 -0.00 -0.00 25 6 0.00 0.01 -0.07 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.01 0.00 0.00 -0.06 0.04 0.00 -0.07 -0.05 0.24 27 6 -0.00 0.00 -0.00 -0.01 -0.00 0.02 0.05 -0.03 -0.01 28 6 0.00 -0.00 0.00 0.04 -0.04 0.04 0.34 -0.16 -0.18 29 6 0.00 -0.00 0.00 0.03 -0.03 0.02 0.12 -0.03 -0.12 30 6 0.00 -0.00 -0.00 0.04 -0.02 -0.02 -0.16 0.13 -0.04 31 6 0.01 -0.00 -0.01 0.02 0.03 -0.12 -0.15 0.03 0.17 32 1 0.00 -0.00 0.00 -0.01 -0.03 0.01 0.07 0.16 -0.09 33 1 0.00 0.00 -0.00 0.01 0.05 -0.03 0.01 0.00 -0.00 34 1 -0.05 0.02 0.00 -0.02 0.01 0.00 -0.37 0.18 0.02 35 1 0.04 0.02 -0.03 0.08 0.14 0.01 -0.14 -0.20 -0.01 36 1 0.34 -0.17 0.18 -0.04 0.02 -0.03 0.01 -0.00 0.00 37 1 -0.23 0.20 -0.51 0.01 -0.01 0.02 -0.00 0.00 -0.02 38 1 -0.04 0.02 0.00 0.01 -0.01 0.01 0.01 -0.00 0.00 39 1 -0.07 0.08 -0.23 0.01 -0.01 0.02 0.01 -0.00 0.01 40 1 -0.44 0.25 -0.15 0.02 -0.01 0.00 0.02 -0.02 0.00 41 1 0.02 0.00 -0.04 0.29 0.02 -0.49 0.14 -0.03 -0.13 42 1 -0.03 0.02 0.01 -0.36 0.21 0.07 -0.31 0.25 -0.10 43 1 -0.02 -0.00 0.05 -0.27 -0.05 0.56 -0.23 0.15 0.03 44 1 -0.00 -0.01 -0.01 0.01 0.07 0.05 0.04 0.05 -0.01 45 1 0.00 0.01 0.00 0.00 -0.10 -0.05 -0.05 -0.01 0.01 46 1 -0.00 0.00 0.01 -0.03 -0.07 -0.01 0.02 0.05 0.01 47 1 0.00 -0.00 0.01 -0.01 0.05 0.03 0.00 -0.03 0.01 48 1 0.00 -0.01 -0.01 -0.06 -0.00 -0.00 0.06 0.00 -0.00 94 95 96 A A A Frequencies -- 1309.0217 1319.4499 1321.6638 Red. masses -- 3.4531 1.5392 1.4166 Frc consts -- 3.4862 1.5788 1.4580 IR Inten -- 35.0085 2.5991 19.5612 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.01 -0.00 -0.00 3 9 0.02 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.00 0.01 4 8 -0.01 -0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 5 7 -0.11 -0.08 0.03 -0.01 0.01 -0.00 -0.01 0.01 -0.00 6 7 -0.15 -0.12 0.05 0.01 0.01 -0.00 0.01 0.01 -0.00 7 7 -0.13 0.12 -0.10 0.01 -0.01 0.00 0.01 -0.00 0.00 8 7 -0.00 0.00 0.00 0.01 0.01 -0.05 -0.00 -0.01 0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.30 -0.01 0.06 -0.02 -0.00 -0.00 -0.01 -0.00 -0.00 11 6 0.03 -0.02 0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 12 6 0.05 0.02 -0.02 -0.00 -0.02 -0.01 -0.00 -0.03 -0.02 13 6 0.01 0.01 0.02 -0.02 0.04 0.01 -0.02 0.05 0.01 14 6 -0.02 -0.03 -0.01 -0.05 -0.06 -0.01 -0.07 -0.07 -0.04 15 6 0.01 0.00 0.01 0.04 -0.01 0.01 0.05 -0.01 0.02 16 6 0.00 0.00 -0.00 0.00 0.01 -0.02 0.01 -0.00 0.00 17 6 0.00 -0.00 -0.00 0.05 -0.01 -0.01 -0.02 0.01 0.01 18 6 -0.00 -0.00 0.01 -0.03 -0.02 0.09 0.02 0.01 -0.05 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 -0.00 0.00 0.00 -0.09 0.03 0.05 0.05 -0.02 -0.05 21 6 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.01 0.00 -0.00 22 6 0.00 -0.00 0.00 0.02 -0.01 0.01 -0.02 0.01 -0.01 23 6 0.00 -0.00 -0.00 0.04 -0.01 -0.03 -0.04 0.01 0.03 24 6 0.00 -0.00 -0.00 0.01 -0.00 -0.02 -0.00 -0.00 0.02 25 6 -0.00 0.00 -0.00 -0.03 0.02 -0.02 0.02 -0.01 0.01 26 6 0.01 0.00 -0.03 -0.01 0.00 0.01 -0.01 -0.00 0.01 27 6 -0.01 0.00 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 28 6 -0.04 0.02 0.02 0.01 0.00 -0.01 0.01 -0.00 -0.02 29 6 -0.01 0.00 0.01 -0.01 0.01 -0.00 -0.00 0.01 -0.01 30 6 0.02 -0.02 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 31 6 0.02 -0.00 -0.02 0.00 -0.01 0.02 -0.00 -0.01 0.02 32 1 0.29 0.60 -0.32 -0.02 -0.02 0.01 -0.01 -0.02 0.01 33 1 0.19 0.24 -0.11 -0.02 -0.03 0.01 -0.01 -0.03 0.01 34 1 0.05 -0.03 -0.00 -0.19 0.10 0.02 -0.19 0.09 0.01 35 1 0.09 0.13 0.02 0.28 0.42 0.16 0.35 0.56 0.20 36 1 -0.00 -0.00 -0.00 0.05 -0.02 -0.01 -0.05 0.01 -0.00 37 1 -0.00 0.00 -0.01 -0.10 0.12 -0.38 0.08 -0.10 0.31 38 1 -0.00 0.00 0.00 -0.22 0.11 -0.03 0.20 -0.10 0.03 39 1 0.01 -0.01 0.01 0.11 -0.13 0.34 -0.08 0.09 -0.26 40 1 0.01 -0.01 0.00 0.38 -0.20 0.05 -0.27 0.14 -0.04 41 1 -0.02 0.00 0.01 -0.02 -0.01 0.05 -0.02 -0.01 0.04 42 1 0.02 -0.02 0.01 0.06 -0.04 -0.01 0.06 -0.03 -0.02 43 1 0.02 -0.02 0.01 0.03 0.01 -0.06 0.03 0.01 -0.07 44 1 0.19 0.27 0.06 0.03 0.04 0.03 0.04 0.06 0.05 45 1 0.01 0.01 -0.02 0.00 0.09 0.03 0.00 0.12 0.04 46 1 -0.01 -0.03 -0.00 -0.02 -0.08 -0.00 -0.01 -0.10 -0.05 47 1 -0.00 0.03 0.01 -0.03 0.10 0.03 -0.05 0.14 0.00 48 1 -0.03 0.01 0.01 -0.10 0.06 0.02 -0.13 0.08 0.04 97 98 99 A A A Frequencies -- 1349.8596 1352.2366 1372.6985 Red. masses -- 3.1143 2.2971 1.4234 Frc consts -- 3.3434 2.4747 1.5803 IR Inten -- 11.4814 3.1906 10.1539 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 0.01 -0.00 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.00 5 7 0.07 0.01 0.02 0.21 0.03 0.05 -0.07 -0.01 0.02 6 7 -0.03 -0.01 -0.00 -0.09 -0.02 -0.01 0.04 0.00 0.00 7 7 -0.03 -0.01 -0.00 -0.11 -0.02 -0.01 0.07 0.01 0.01 8 7 0.02 0.03 -0.11 -0.01 -0.01 0.02 0.00 0.00 -0.01 9 7 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 6 0.01 0.00 0.00 0.02 -0.00 0.01 -0.02 0.01 -0.01 11 6 0.01 0.01 -0.01 0.05 0.03 -0.01 -0.06 -0.00 -0.01 12 6 -0.04 -0.02 -0.01 -0.11 -0.09 -0.04 -0.02 -0.10 -0.06 13 6 -0.01 -0.01 0.01 -0.00 0.01 -0.00 0.05 0.01 0.01 14 6 0.01 0.01 0.06 0.02 0.03 -0.02 0.02 0.02 -0.02 15 6 -0.01 0.00 -0.03 -0.01 -0.00 0.01 -0.01 0.02 0.02 16 6 -0.00 0.01 -0.03 -0.00 -0.01 0.02 -0.01 -0.00 0.02 17 6 0.08 -0.02 -0.04 -0.02 0.01 0.01 -0.00 0.00 -0.00 18 6 -0.07 -0.05 0.24 0.02 0.01 -0.05 -0.00 -0.00 -0.00 19 6 0.02 -0.00 -0.02 -0.00 0.00 0.01 0.00 -0.00 -0.00 20 6 -0.12 0.06 -0.00 0.03 -0.01 -0.00 -0.01 0.00 0.01 21 6 0.01 0.02 -0.11 -0.00 -0.00 0.03 0.00 0.00 -0.01 22 6 0.01 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 23 6 -0.12 0.02 0.16 0.03 -0.00 -0.04 -0.01 0.00 0.01 24 6 0.07 -0.03 -0.03 -0.02 0.01 0.01 0.00 0.00 -0.01 25 6 0.04 -0.01 -0.04 -0.01 0.00 0.01 0.01 -0.00 -0.00 26 6 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.01 -0.01 -0.01 27 6 0.01 -0.00 -0.01 0.00 0.00 -0.00 -0.01 0.01 0.01 28 6 -0.01 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.01 29 6 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 -0.01 0.00 30 6 0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 31 6 0.01 -0.01 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 32 1 0.01 -0.01 0.01 0.02 -0.04 0.03 -0.01 -0.01 0.00 33 1 0.05 0.07 -0.03 0.16 0.21 -0.10 -0.09 -0.04 0.02 34 1 -0.18 0.09 0.02 -0.23 0.11 0.01 0.01 -0.00 -0.00 35 1 -0.02 -0.13 -0.19 -0.10 -0.08 0.08 -0.14 -0.15 0.08 36 1 0.07 -0.01 -0.05 -0.01 0.00 0.02 0.00 0.00 0.00 37 1 0.11 -0.10 0.23 -0.03 0.02 -0.05 0.00 0.00 -0.01 38 1 0.55 -0.28 0.08 -0.13 0.06 -0.02 0.01 -0.00 -0.00 39 1 -0.01 0.10 -0.40 0.00 -0.02 0.09 -0.00 0.00 -0.01 40 1 -0.04 0.04 -0.07 0.01 -0.01 0.02 0.01 -0.00 -0.00 41 1 -0.02 -0.00 0.04 -0.02 -0.00 0.02 -0.01 0.00 -0.02 42 1 0.03 -0.02 0.00 0.01 -0.01 -0.00 -0.04 0.03 0.01 43 1 0.01 -0.00 -0.01 0.01 0.00 -0.03 -0.02 0.00 0.02 44 1 -0.06 -0.07 0.02 -0.16 -0.17 0.08 0.36 0.62 0.35 45 1 0.12 0.17 0.04 0.41 0.65 0.17 0.05 0.45 0.14 46 1 -0.02 0.02 0.08 0.01 0.00 -0.05 -0.03 -0.04 -0.09 47 1 0.03 -0.04 0.05 -0.00 -0.02 -0.04 0.04 -0.08 -0.08 48 1 0.02 -0.02 -0.03 0.02 -0.02 0.00 0.03 -0.10 -0.02 100 101 102 A A A Frequencies -- 1378.0722 1390.5851 1394.0274 Red. masses -- 1.8884 1.3204 3.9284 Frc consts -- 2.1129 1.5044 4.4979 IR Inten -- 6.1547 13.0597 15.1864 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.01 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 5 7 0.01 0.01 -0.01 -0.00 -0.01 0.01 -0.00 -0.00 0.00 6 7 -0.01 0.00 -0.00 -0.00 -0.01 0.01 -0.00 -0.00 0.00 7 7 -0.02 -0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 8 7 0.01 -0.00 -0.01 0.01 -0.01 0.03 0.03 0.03 -0.12 9 7 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.01 10 6 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.00 11 6 0.02 -0.00 0.00 -0.03 -0.00 -0.00 -0.01 -0.00 -0.00 12 6 0.00 0.02 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 13 6 0.00 -0.01 0.00 0.02 -0.00 -0.00 0.01 -0.02 0.02 14 6 0.04 0.01 -0.16 0.00 0.01 0.01 0.05 0.01 -0.11 15 6 0.02 -0.01 0.06 -0.00 -0.11 -0.08 0.00 -0.06 -0.00 16 6 -0.07 0.01 0.07 -0.01 0.00 -0.01 -0.06 0.00 0.08 17 6 -0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 0.02 -0.06 18 6 0.00 0.01 -0.04 0.01 0.01 -0.04 -0.05 -0.05 0.22 19 6 0.01 -0.00 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.01 20 6 -0.06 0.01 0.09 -0.01 -0.00 0.03 0.10 0.00 -0.20 21 6 0.01 0.00 -0.04 0.00 0.00 -0.01 -0.00 -0.01 0.07 22 6 0.05 -0.02 -0.02 0.02 -0.01 -0.00 -0.14 0.06 0.03 23 6 -0.07 0.01 0.08 -0.02 0.00 0.02 0.14 -0.03 -0.14 24 6 0.01 0.01 -0.05 -0.00 0.01 -0.02 0.02 -0.04 0.13 25 6 0.05 -0.02 -0.01 0.02 -0.01 -0.00 -0.12 0.05 0.00 26 6 0.02 -0.02 -0.01 0.01 -0.01 -0.00 0.03 -0.02 -0.01 27 6 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.02 0.00 0.03 28 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.02 0.02 -0.01 29 6 0.02 -0.01 -0.00 0.00 -0.00 0.00 0.03 -0.02 0.00 30 6 -0.01 0.00 0.00 0.00 -0.00 0.00 -0.01 -0.00 0.02 31 6 -0.01 0.01 -0.01 -0.00 0.00 -0.00 -0.01 0.02 -0.03 32 1 0.00 0.01 -0.00 0.01 -0.02 0.01 0.00 -0.01 0.00 33 1 0.03 0.00 0.00 -0.01 0.02 -0.02 -0.00 0.01 -0.01 34 1 0.21 -0.10 -0.01 -0.02 -0.00 -0.01 0.05 -0.02 0.00 35 1 -0.26 0.02 0.80 -0.03 -0.03 -0.01 -0.24 -0.07 0.58 36 1 -0.01 0.01 -0.00 -0.02 0.01 -0.00 0.19 -0.08 0.03 37 1 -0.00 0.02 -0.10 -0.00 0.01 -0.03 0.04 -0.07 0.24 38 1 0.04 -0.01 -0.03 -0.02 0.01 -0.01 0.12 -0.08 0.09 39 1 0.00 0.02 -0.08 0.00 0.00 -0.01 -0.01 -0.01 0.04 40 1 0.05 -0.02 -0.02 0.01 -0.01 -0.00 -0.07 0.04 0.02 41 1 0.01 0.01 -0.04 -0.00 0.00 0.00 -0.00 0.00 -0.01 42 1 -0.06 0.04 0.01 -0.01 0.01 0.00 -0.04 0.03 0.01 43 1 -0.02 0.00 0.03 -0.00 -0.00 0.01 -0.01 -0.00 0.03 44 1 -0.06 -0.12 -0.09 0.04 0.08 0.05 0.01 0.01 -0.02 45 1 0.01 -0.09 -0.03 0.03 0.08 0.02 0.02 -0.03 -0.02 46 1 0.09 0.01 -0.19 0.21 0.35 0.40 0.17 0.19 0.04 47 1 -0.08 0.10 -0.14 -0.21 0.35 0.40 -0.16 0.23 0.06 48 1 -0.00 -0.00 0.05 0.02 0.53 0.11 0.02 0.21 0.07 103 104 105 A A A Frequencies -- 1401.3056 1405.5870 1443.5021 Red. masses -- 4.5750 8.6052 2.1932 Frc consts -- 5.2930 10.0168 2.6925 IR Inten -- 22.2087 3.8841 10.9432 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 3 9 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.02 4 8 -0.01 0.00 -0.00 -0.02 0.00 0.02 -0.03 -0.01 0.04 5 7 -0.04 0.10 -0.08 -0.03 0.02 -0.02 0.02 0.04 -0.02 6 7 0.08 0.15 -0.07 0.03 0.04 -0.02 -0.01 -0.02 0.01 7 7 -0.23 -0.05 -0.01 -0.05 -0.01 -0.00 -0.01 -0.00 -0.00 8 7 0.00 -0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.02 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 10 6 -0.06 -0.25 0.14 -0.02 -0.07 0.04 0.00 0.02 -0.01 11 6 0.29 0.06 0.01 0.07 0.02 -0.00 -0.00 -0.03 0.02 12 6 -0.01 -0.07 0.01 -0.01 -0.01 -0.00 -0.02 -0.04 0.03 13 6 0.03 0.00 -0.01 0.06 -0.04 0.02 -0.03 0.08 -0.09 14 6 -0.00 0.01 0.03 0.02 0.02 -0.05 -0.01 -0.03 0.04 15 6 -0.00 -0.02 -0.03 -0.00 -0.02 -0.00 0.01 0.00 -0.01 16 6 0.00 0.00 -0.01 -0.03 0.01 0.03 0.01 -0.01 0.00 17 6 0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.00 18 6 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.02 0.00 0.02 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 6 0.00 0.00 -0.00 0.01 0.00 -0.02 0.00 -0.00 0.00 21 6 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.01 -0.01 0.01 22 6 -0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 -0.01 23 6 0.00 -0.00 -0.00 0.01 -0.00 -0.01 -0.00 0.00 0.00 24 6 0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 25 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.01 26 6 0.05 -0.04 -0.00 -0.26 0.20 -0.05 0.09 -0.04 -0.08 27 6 -0.03 0.00 0.04 0.12 0.04 -0.28 -0.09 0.05 0.02 28 6 -0.02 0.02 -0.03 0.11 -0.20 0.30 0.01 -0.06 0.12 29 6 0.04 -0.03 -0.00 -0.24 0.17 -0.01 0.08 -0.02 -0.08 30 6 -0.02 0.00 0.03 0.12 0.03 -0.26 -0.07 0.05 0.00 31 6 -0.02 0.03 -0.04 0.13 -0.21 0.28 -0.01 -0.03 0.09 32 1 -0.12 0.31 -0.22 -0.03 0.10 -0.07 0.01 -0.06 0.04 33 1 0.05 -0.37 0.25 -0.01 -0.11 0.07 0.05 0.04 -0.02 34 1 0.05 -0.03 -0.01 0.21 -0.11 0.00 0.63 -0.33 -0.04 35 1 -0.00 -0.04 -0.09 -0.18 -0.11 0.24 0.19 0.16 -0.14 36 1 -0.00 0.00 -0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 37 1 0.00 -0.00 0.00 0.01 -0.01 0.02 0.00 0.01 -0.03 38 1 0.00 -0.00 0.00 0.02 -0.01 0.01 0.03 -0.01 -0.00 39 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.04 40 1 -0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.00 -0.00 41 1 0.00 0.00 -0.02 -0.05 0.03 0.02 0.03 0.07 -0.23 42 1 -0.06 0.04 0.01 0.07 -0.03 -0.06 -0.25 0.19 -0.05 43 1 -0.01 -0.00 0.02 -0.04 0.03 0.03 -0.03 0.06 -0.10 44 1 0.16 0.28 0.26 0.09 0.18 0.09 0.02 0.02 -0.17 45 1 -0.31 -0.04 0.06 -0.08 -0.11 -0.03 0.16 0.13 0.06 46 1 0.02 0.05 0.11 0.07 0.08 0.03 -0.05 -0.03 0.14 47 1 -0.02 0.04 0.10 -0.06 0.09 0.03 0.02 -0.03 -0.05 48 1 0.01 0.10 0.01 0.00 0.09 0.03 -0.15 0.04 -0.00 106 107 108 A A A Frequencies -- 1461.1879 1461.9588 1475.7529 Red. masses -- 3.3176 1.3456 1.0567 Frc consts -- 4.1734 1.6944 1.3559 IR Inten -- 45.8908 40.7937 7.6426 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.01 0.00 0.00 -0.01 0.00 -0.00 -0.00 4 8 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 5 7 -0.00 0.01 -0.00 0.01 -0.04 0.01 0.00 0.01 -0.01 6 7 0.01 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 -0.01 0.00 7 7 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 8 7 -0.00 -0.01 0.03 -0.00 -0.00 0.01 0.01 -0.00 0.01 9 7 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 0.01 -0.00 11 6 0.00 -0.01 0.00 -0.00 0.02 -0.01 0.00 -0.01 0.01 12 6 -0.03 -0.01 0.02 0.06 0.04 -0.05 -0.00 -0.00 0.00 13 6 0.01 0.00 -0.02 -0.01 -0.01 0.02 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.00 -0.02 15 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.03 0.02 -0.02 16 6 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.01 17 6 0.04 -0.02 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.00 18 6 -0.04 0.04 -0.09 -0.01 0.01 -0.02 0.00 -0.00 0.00 19 6 0.01 -0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 -0.02 -0.01 0.07 -0.00 -0.00 0.01 -0.00 0.00 -0.00 21 6 0.13 -0.10 0.16 0.03 -0.02 0.03 -0.00 0.00 -0.00 22 6 -0.12 0.09 -0.14 -0.02 0.02 -0.03 -0.00 0.00 0.00 23 6 -0.05 0.02 0.04 -0.01 0.00 0.01 0.00 -0.00 0.00 24 6 0.12 -0.09 0.14 0.02 -0.02 0.03 0.00 -0.00 -0.00 25 6 -0.12 0.08 -0.12 -0.02 0.02 -0.02 -0.00 0.00 -0.00 26 6 -0.04 0.01 0.04 0.04 -0.01 -0.04 0.01 -0.00 -0.01 27 6 0.03 -0.02 0.00 -0.03 0.02 -0.00 -0.01 0.01 -0.00 28 6 0.00 0.02 -0.05 -0.01 -0.02 0.05 -0.00 -0.00 0.01 29 6 -0.03 0.01 0.02 0.03 -0.01 -0.02 0.01 -0.00 -0.01 30 6 0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.00 0.00 -0.00 31 6 0.00 0.01 -0.03 -0.00 -0.01 0.03 -0.00 -0.00 0.01 32 1 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.02 0.01 33 1 0.01 0.00 0.00 -0.02 -0.00 0.00 0.01 0.01 -0.00 34 1 0.04 -0.02 -0.00 -0.13 0.05 -0.00 -0.00 0.01 0.01 35 1 0.01 0.00 -0.02 -0.01 -0.01 -0.00 -0.01 0.07 0.09 36 1 -0.08 0.05 -0.05 -0.02 0.01 -0.01 0.01 -0.00 0.00 37 1 -0.02 0.11 -0.45 -0.00 0.02 -0.09 0.00 -0.00 0.01 38 1 0.27 -0.11 -0.09 0.05 -0.02 -0.02 0.01 -0.00 0.00 39 1 -0.01 0.10 -0.43 -0.00 0.02 -0.08 0.00 -0.00 0.01 40 1 0.28 -0.12 -0.07 0.06 -0.03 -0.01 0.01 -0.00 0.00 41 1 0.01 -0.03 0.04 -0.02 0.03 -0.03 -0.00 0.01 -0.01 42 1 0.09 -0.07 0.01 -0.10 0.07 -0.01 -0.02 0.02 -0.00 43 1 0.02 -0.02 0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.00 44 1 0.09 0.16 -0.25 -0.20 -0.36 0.60 0.01 0.01 -0.02 45 1 0.24 -0.07 -0.04 -0.58 0.18 0.10 -0.00 -0.02 -0.00 46 1 -0.01 -0.01 -0.00 0.01 0.01 -0.02 -0.20 -0.30 -0.24 47 1 0.01 -0.01 0.02 -0.01 0.01 -0.00 0.24 -0.24 0.57 48 1 0.02 0.01 0.00 0.02 -0.02 -0.00 0.54 0.24 0.07 109 110 111 A A A Frequencies -- 1478.3253 1481.3981 1494.7389 Red. masses -- 1.0973 3.0540 2.0615 Frc consts -- 1.4130 3.9488 2.7137 IR Inten -- 3.9933 8.3069 179.3722 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 9 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 3 9 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.01 0.00 0.01 4 8 -0.00 -0.00 0.00 -0.02 0.00 0.02 -0.04 -0.01 0.05 5 7 0.00 0.00 -0.00 0.05 0.23 -0.13 -0.00 -0.10 0.06 6 7 -0.00 -0.00 0.00 -0.03 -0.11 0.06 0.01 0.04 -0.02 7 7 -0.00 -0.00 0.00 -0.05 -0.02 0.00 0.02 0.00 0.00 8 7 0.01 -0.01 0.01 -0.00 0.01 -0.01 -0.01 0.02 -0.03 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 10 6 0.00 0.01 -0.00 0.02 0.11 -0.06 -0.01 -0.04 0.02 11 6 0.00 -0.00 0.00 0.03 -0.14 0.09 -0.01 0.06 -0.04 12 6 0.01 -0.00 -0.01 0.01 -0.08 0.01 0.02 0.02 -0.02 13 6 -0.00 0.00 -0.01 0.02 0.01 -0.06 0.02 0.06 -0.14 14 6 0.03 0.02 -0.03 -0.00 -0.01 0.01 -0.02 -0.02 0.01 15 6 0.03 0.02 -0.03 -0.01 -0.01 0.01 -0.01 -0.00 -0.00 16 6 -0.02 0.01 0.00 0.00 -0.00 0.01 0.01 -0.02 0.03 17 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.00 -0.01 18 6 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.02 0.00 0.02 19 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 20 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 22 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.01 24 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.01 26 6 -0.02 0.00 0.02 -0.05 0.01 0.08 -0.07 0.01 0.10 27 6 0.01 -0.01 0.00 0.04 -0.03 -0.00 0.04 -0.03 0.02 28 6 0.00 0.01 -0.02 0.00 0.03 -0.07 0.02 0.03 -0.09 29 6 -0.01 0.00 0.01 -0.04 0.01 0.04 -0.05 0.02 0.04 30 6 0.01 -0.01 -0.01 0.04 -0.02 -0.02 0.03 -0.02 -0.01 31 6 -0.00 0.01 -0.01 0.00 0.01 -0.04 0.01 0.01 -0.04 32 1 0.00 -0.01 0.01 0.05 -0.26 0.18 -0.02 0.09 -0.06 33 1 0.01 0.01 -0.00 0.21 0.12 -0.03 -0.08 -0.03 0.00 34 1 0.06 -0.03 -0.00 0.27 -0.15 -0.02 0.63 -0.34 -0.04 35 1 -0.06 -0.04 0.11 0.02 0.01 -0.03 0.10 0.11 -0.04 36 1 0.01 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.02 37 1 0.00 -0.00 0.01 0.00 -0.00 0.02 -0.00 -0.00 0.01 38 1 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 0.00 39 1 0.00 -0.00 0.01 -0.00 -0.00 0.01 -0.01 0.00 0.00 40 1 0.00 -0.00 0.00 -0.01 0.01 0.00 -0.04 0.02 -0.00 41 1 0.00 -0.01 0.02 0.01 -0.04 0.06 0.05 -0.04 0.01 42 1 0.04 -0.03 0.01 0.11 -0.09 0.03 0.14 -0.11 0.02 43 1 -0.00 -0.01 0.02 -0.00 -0.03 0.06 0.02 -0.02 0.02 44 1 -0.02 -0.04 0.08 0.09 0.11 0.36 -0.14 -0.24 0.18 45 1 -0.08 0.04 0.02 -0.57 -0.10 0.08 -0.03 0.36 0.11 46 1 -0.34 -0.30 0.50 0.10 0.10 -0.11 0.03 0.01 -0.12 47 1 0.25 -0.36 -0.08 -0.08 0.10 -0.01 -0.02 0.05 0.13 48 1 -0.41 0.34 0.06 0.07 -0.10 -0.02 0.15 -0.01 0.00 112 113 114 A A A Frequencies -- 1512.6334 1530.0627 1548.3997 Red. masses -- 3.6068 3.4713 8.2668 Frc consts -- 4.8623 4.7880 11.6777 IR Inten -- 7.3585 283.9291 33.6368 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 2 9 -0.00 0.00 0.00 -0.03 0.02 0.01 0.00 -0.00 -0.00 3 9 -0.00 0.00 0.00 -0.03 0.01 0.02 -0.00 0.00 -0.00 4 8 -0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.01 5 7 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.01 -0.01 6 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 7 7 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 8 7 0.03 -0.03 0.05 0.00 -0.00 0.00 -0.28 0.19 -0.25 9 7 -0.02 0.01 -0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 10 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.00 -0.01 0.00 11 6 -0.00 0.01 -0.00 0.01 -0.00 0.00 -0.01 -0.01 0.01 12 6 0.00 0.00 -0.00 0.00 0.01 -0.01 -0.00 0.00 0.00 13 6 -0.00 0.01 -0.03 0.03 -0.03 0.03 0.01 -0.01 0.04 14 6 0.00 -0.01 0.04 0.00 0.01 -0.01 -0.02 0.05 -0.11 15 6 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.01 -0.02 16 6 -0.06 0.06 -0.11 -0.00 0.00 -0.00 0.33 -0.26 0.42 17 6 -0.21 0.07 0.01 0.00 -0.00 -0.00 -0.14 0.05 0.01 18 6 0.26 -0.10 0.01 -0.00 0.00 -0.00 0.15 -0.04 -0.03 19 6 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.01 20 6 0.01 -0.01 0.03 -0.00 0.00 -0.00 0.02 -0.01 -0.01 21 6 0.02 0.01 -0.08 -0.00 -0.00 0.00 0.01 -0.01 0.03 22 6 -0.09 0.04 0.00 0.00 -0.00 0.00 0.01 0.00 -0.04 23 6 0.05 -0.05 0.12 -0.00 0.00 -0.00 -0.04 -0.01 0.11 24 6 0.05 -0.00 -0.10 -0.00 -0.00 0.00 0.02 0.01 -0.10 25 6 -0.16 0.08 -0.02 0.00 -0.00 -0.00 -0.07 0.03 0.02 26 6 -0.01 0.00 0.01 -0.09 0.11 -0.12 -0.00 0.00 -0.01 27 6 0.00 -0.00 0.01 -0.07 -0.02 0.15 0.00 0.00 -0.00 28 6 0.00 0.00 -0.01 0.15 -0.07 -0.07 0.00 -0.00 0.01 29 6 -0.00 0.00 0.00 -0.05 0.07 -0.09 -0.00 0.00 -0.00 30 6 0.00 -0.00 0.00 -0.11 -0.02 0.21 -0.00 -0.00 0.01 31 6 0.00 -0.00 -0.00 0.18 -0.09 -0.08 -0.00 0.00 -0.00 32 1 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.00 0.02 -0.01 33 1 -0.01 -0.00 -0.00 0.01 0.01 0.00 0.01 0.02 -0.01 34 1 0.13 -0.07 -0.00 0.02 -0.01 0.01 -0.15 0.10 0.00 35 1 0.01 0.00 0.05 -0.06 -0.05 0.04 0.07 0.06 -0.37 36 1 0.14 -0.13 0.23 -0.00 0.00 -0.00 -0.02 -0.03 0.09 37 1 0.11 -0.11 0.23 -0.00 0.00 -0.00 -0.01 0.01 -0.06 38 1 0.36 -0.19 0.09 -0.00 0.00 -0.00 0.09 -0.04 -0.03 39 1 0.17 -0.15 0.29 -0.00 0.00 -0.00 0.10 -0.08 0.15 40 1 0.42 -0.22 0.09 -0.01 0.00 -0.00 0.16 -0.10 0.06 41 1 0.01 -0.00 -0.01 0.27 0.00 -0.43 -0.00 -0.00 -0.00 42 1 0.02 -0.01 0.00 0.30 -0.14 -0.15 0.00 0.00 -0.01 43 1 0.01 -0.00 -0.01 0.30 0.01 -0.52 0.01 -0.00 -0.01 44 1 -0.02 -0.03 0.02 0.01 0.02 0.09 0.02 0.03 -0.01 45 1 0.01 0.06 0.02 -0.08 -0.04 -0.01 -0.02 -0.10 -0.03 46 1 0.04 0.04 -0.05 -0.01 -0.00 0.01 -0.06 -0.05 0.12 47 1 -0.03 0.04 -0.03 0.01 -0.01 0.01 0.05 -0.07 0.08 48 1 0.01 -0.08 -0.02 0.00 0.02 0.00 -0.02 0.20 0.05 115 116 117 A A A Frequencies -- 1555.0371 1570.1715 1615.3050 Red. masses -- 4.1913 3.9836 7.2166 Frc consts -- 5.9715 5.7865 11.0941 IR Inten -- 82.2954 19.7532 0.2997 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 2 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 8 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 7 -0.11 -0.09 0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 -0.01 -0.12 0.07 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 7 -0.13 -0.14 0.06 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 7 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.03 -0.03 9 7 -0.00 0.00 0.00 0.02 -0.01 0.02 0.01 -0.00 -0.00 10 6 0.04 0.25 -0.14 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.23 0.22 -0.10 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 6 0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 13 6 0.00 0.01 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 14 6 -0.00 -0.00 -0.00 0.00 -0.00 0.01 -0.01 0.01 -0.01 15 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 16 6 0.01 -0.01 0.01 -0.02 0.02 -0.04 0.05 -0.03 0.05 17 6 -0.00 0.00 -0.00 -0.15 0.05 0.00 -0.06 0.02 0.02 18 6 0.00 -0.00 -0.00 0.25 -0.12 0.09 0.13 -0.03 -0.05 19 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.02 0.00 0.02 20 6 0.00 -0.00 -0.00 -0.15 0.11 -0.16 -0.28 0.06 0.29 21 6 0.00 -0.00 0.00 -0.01 -0.02 0.13 0.09 0.01 -0.23 22 6 0.00 0.00 -0.00 0.15 -0.07 -0.01 -0.22 0.08 0.09 23 6 -0.00 -0.00 0.00 -0.13 0.08 -0.07 0.22 -0.05 -0.26 24 6 0.00 0.00 -0.00 0.03 -0.04 0.13 -0.07 -0.02 0.23 25 6 -0.00 0.00 0.00 0.07 -0.03 -0.03 0.22 -0.08 -0.11 26 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 30 6 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 32 1 0.10 -0.49 0.32 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 -0.19 -0.47 0.26 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.01 -0.00 -0.00 0.05 -0.02 0.00 -0.01 0.01 -0.00 35 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.01 -0.06 36 1 -0.00 -0.00 0.00 0.14 -0.10 0.19 -0.04 -0.01 0.05 37 1 -0.00 0.00 -0.00 -0.18 0.17 -0.42 0.22 -0.14 0.18 38 1 0.00 -0.00 -0.00 -0.35 0.19 -0.12 0.24 -0.16 0.19 39 1 0.00 -0.00 0.00 -0.10 0.13 -0.35 -0.20 0.14 -0.21 40 1 0.00 -0.00 0.00 -0.26 0.15 -0.11 -0.20 0.14 -0.21 41 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 42 1 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 43 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.09 0.13 -0.07 -0.00 -0.01 0.00 0.00 0.00 -0.00 45 1 0.11 0.02 -0.00 0.00 0.01 0.00 -0.00 -0.01 -0.00 46 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.00 0.01 47 1 -0.00 0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 48 1 0.00 0.00 0.00 0.00 -0.02 -0.00 -0.00 0.01 0.00 118 119 120 A A A Frequencies -- 1657.2204 1671.7567 1685.8553 Red. masses -- 7.5902 6.0939 8.2082 Frc consts -- 12.2819 10.0343 13.7447 IR Inten -- 14.2004 163.7936 5.1880 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 9 -0.01 0.01 0.00 0.00 0.00 -0.00 0.00 0.01 -0.02 3 9 0.03 -0.01 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 4 8 -0.01 -0.00 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 7 7 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 0.01 -0.01 0.02 -0.00 0.00 0.00 9 7 -0.00 0.00 -0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.01 0.00 13 6 0.04 -0.02 -0.02 -0.00 -0.00 -0.00 -0.00 -0.02 0.04 14 6 0.00 0.00 -0.01 0.00 -0.00 0.00 -0.01 -0.00 0.00 15 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 6 -0.00 -0.00 0.00 -0.02 0.02 -0.02 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 18 6 0.00 0.00 -0.00 0.02 -0.02 0.03 0.00 0.00 -0.00 19 6 -0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.00 0.00 20 6 -0.00 0.00 0.00 -0.13 0.09 -0.14 0.00 -0.00 0.00 21 6 0.00 -0.00 0.00 0.15 -0.13 0.26 -0.00 0.00 -0.00 22 6 -0.00 0.00 -0.00 -0.23 0.14 -0.13 0.00 -0.00 0.00 23 6 0.00 -0.00 -0.00 0.11 -0.08 0.12 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.14 0.12 -0.24 0.00 -0.00 0.00 25 6 0.00 -0.00 -0.00 0.24 -0.14 0.13 -0.00 0.00 -0.00 26 6 -0.29 0.19 0.04 0.00 0.00 -0.00 0.01 0.10 -0.24 27 6 0.19 -0.07 -0.13 -0.00 -0.00 0.00 -0.12 -0.07 0.35 28 6 -0.25 0.18 -0.02 -0.00 0.00 -0.00 -0.04 0.16 -0.33 29 6 0.37 -0.23 -0.04 -0.00 -0.00 0.00 0.01 -0.07 0.15 30 6 -0.20 0.09 0.11 0.00 0.00 -0.00 0.10 0.07 -0.33 31 6 0.19 -0.16 0.06 0.00 -0.00 0.00 0.05 -0.18 0.35 32 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 33 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.00 34 1 0.09 -0.04 0.01 -0.01 0.00 -0.00 -0.04 0.02 0.00 35 1 -0.03 -0.03 0.01 -0.00 -0.00 0.01 0.01 0.01 -0.02 36 1 0.00 -0.00 0.00 0.02 -0.00 0.00 -0.00 -0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.02 0.09 -0.38 0.00 -0.00 0.00 38 1 0.00 -0.00 0.00 0.32 -0.14 -0.04 -0.00 0.00 0.00 39 1 -0.00 0.00 -0.00 0.01 -0.08 0.35 -0.00 0.00 -0.00 40 1 -0.00 0.00 -0.00 -0.32 0.15 0.04 0.00 -0.00 -0.00 41 1 -0.03 -0.09 0.28 0.00 0.00 -0.00 0.27 -0.05 -0.30 42 1 -0.42 0.26 0.06 -0.00 -0.00 0.00 -0.06 -0.04 0.18 43 1 -0.05 0.12 -0.20 -0.00 0.00 0.00 -0.24 0.06 0.27 44 1 0.01 0.02 0.05 -0.00 -0.00 0.00 -0.00 0.00 -0.03 45 1 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.02 46 1 0.00 0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 -0.00 47 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 48 1 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 2313.2211 3060.9795 3096.6980 Red. masses -- 12.6691 1.0359 1.0606 Frc consts -- 39.9421 5.7185 5.9923 IR Inten -- 263.8620 41.9248 34.9812 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 2 9 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 9 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 7 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 7 7 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 9 7 -0.37 0.26 -0.36 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.04 -0.00 -0.06 13 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 -0.00 0.00 -0.00 -0.04 -0.03 -0.00 -0.00 0.00 16 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 6 0.52 -0.36 0.50 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 22 6 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.08 0.05 -0.08 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.01 0.01 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 25 6 0.01 -0.01 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 28 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 29 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 32 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 33 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 34 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 36 1 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 41 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 42 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 43 1 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.54 0.30 -0.04 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.11 -0.28 0.72 46 1 0.00 -0.00 0.00 -0.44 0.32 -0.11 -0.00 0.00 -0.00 47 1 -0.00 -0.00 -0.00 0.48 0.30 -0.08 0.00 0.00 -0.00 48 1 -0.00 0.00 -0.00 -0.02 -0.17 0.57 0.00 0.00 -0.00 124 125 126 A A A Frequencies -- 3108.0199 3160.7802 3168.1621 Red. masses -- 1.0842 1.1029 1.1031 Frc consts -- 6.1706 6.4917 6.5235 IR Inten -- 7.2113 37.5118 21.5847 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 9 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 6 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 8 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 7 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 11 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 12 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 14 6 -0.06 0.05 -0.02 -0.00 0.00 -0.00 -0.01 0.01 -0.00 15 6 0.01 -0.00 0.01 0.04 0.05 -0.07 -0.08 0.03 -0.03 16 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 21 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 22 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 26 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 28 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 29 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 34 1 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 35 1 0.75 -0.59 0.24 0.01 -0.01 0.00 0.09 -0.07 0.03 36 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 37 1 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 42 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.05 0.03 -0.00 45 1 -0.00 0.01 -0.03 -0.00 0.00 -0.00 -0.01 0.02 -0.05 46 1 -0.07 0.05 -0.02 0.08 -0.04 0.00 0.64 -0.48 0.16 47 1 -0.04 -0.03 0.01 -0.57 -0.36 0.09 0.37 0.25 -0.07 48 1 0.01 0.02 -0.05 -0.02 -0.20 0.69 -0.03 -0.09 0.31 127 128 129 A A A Frequencies -- 3172.4946 3200.9342 3208.3783 Red. masses -- 1.1052 1.0876 1.0884 Frc consts -- 6.5536 6.5656 6.6011 IR Inten -- 8.3889 11.5666 5.3749 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 9 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 3 9 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 6 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 7 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 9 7 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 12 6 -0.06 0.05 -0.05 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 16 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 20 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 21 6 0.00 -0.00 -0.00 -0.06 0.02 0.03 0.01 -0.00 -0.00 22 6 0.00 0.00 -0.00 0.01 0.00 -0.04 -0.00 -0.00 0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 24 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.06 0.02 0.03 25 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.01 0.00 -0.04 26 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 28 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 30 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 31 6 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 34 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 0.02 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.02 -0.00 0.02 0.00 0.00 -0.00 37 1 -0.00 0.00 0.00 0.73 -0.29 -0.30 -0.06 0.02 0.02 38 1 -0.00 -0.00 0.00 -0.12 -0.05 0.51 0.01 0.01 -0.04 39 1 0.00 -0.00 -0.00 0.06 -0.02 -0.03 0.74 -0.28 -0.29 40 1 0.00 -0.00 -0.00 -0.01 -0.00 0.03 -0.12 -0.06 0.51 41 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 42 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 43 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 44 1 0.68 -0.38 0.04 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.08 -0.21 0.57 0.00 -0.00 0.00 -0.00 0.00 -0.00 46 1 0.05 -0.04 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 0.03 0.02 -0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 48 1 -0.00 -0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 130 131 132 A A A Frequencies -- 3217.9214 3219.2760 3224.4590 Red. masses -- 1.0961 1.0888 1.0953 Frc consts -- 6.6870 6.6486 6.7094 IR Inten -- 20.0802 6.0870 6.3182 Atom AN X Y Z X Y Z X Y Z 1 16 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 9 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 7 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 6 7 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 7 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 9 7 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 16 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 17 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 18 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 19 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 21 6 0.04 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.00 0.00 22 6 0.02 0.01 -0.07 0.00 0.00 -0.00 -0.00 -0.00 0.01 23 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.04 -0.02 -0.01 25 6 0.00 0.00 -0.01 0.00 0.00 -0.00 0.02 0.01 -0.07 26 6 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 28 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 29 6 -0.00 -0.00 0.00 0.00 0.02 -0.05 -0.00 -0.00 0.00 30 6 -0.00 0.00 -0.00 0.04 -0.04 0.02 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 32 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 33 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 34 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 35 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 36 1 0.01 0.00 -0.02 0.00 0.00 0.00 -0.00 -0.00 0.00 37 1 -0.45 0.18 0.18 -0.00 0.00 0.00 0.07 -0.03 -0.03 38 1 -0.19 -0.09 0.81 -0.00 -0.00 0.00 0.03 0.01 -0.11 39 1 -0.07 0.03 0.02 -0.00 0.00 0.00 -0.46 0.18 0.18 40 1 -0.03 -0.01 0.12 -0.00 -0.00 0.00 -0.19 -0.09 0.81 41 1 -0.00 0.00 -0.00 -0.02 0.02 -0.01 0.00 -0.00 0.00 42 1 0.00 0.00 -0.00 -0.06 -0.21 0.61 0.00 0.00 -0.00 43 1 0.00 -0.00 0.00 -0.52 0.48 -0.27 -0.00 0.00 -0.00 44 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 45 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 47 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 48 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 133 134 135 A A A Frequencies -- 3232.7143 3249.4443 3251.0508 Red. masses -- 1.0972 1.0946 1.0909 Frc consts -- 6.7556 6.8097 6.7931 IR Inten -- 4.3287 17.3181 6.8258 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 9 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 9 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 6 7 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 7 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 8 7 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 10 6 -0.00 -0.00 -0.00 -0.08 -0.01 -0.01 -0.00 -0.00 -0.00 11 6 -0.00 0.00 -0.00 -0.03 0.01 -0.01 -0.00 0.00 -0.00 12 6 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 16 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 17 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 18 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 20 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 22 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 23 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 25 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 27 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 0.05 -0.03 28 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 29 6 0.01 0.02 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 30 6 -0.04 0.04 -0.02 0.00 -0.00 0.00 0.00 -0.00 0.00 31 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 32 1 0.00 0.00 0.00 0.88 0.12 0.09 0.01 0.00 0.00 33 1 0.00 -0.00 0.00 0.38 -0.15 0.15 0.00 -0.00 0.00 34 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 35 1 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 36 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 37 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 41 1 -0.00 0.00 -0.00 -0.01 0.01 -0.00 0.69 -0.62 0.37 42 1 -0.08 -0.25 0.71 0.00 0.00 -0.00 -0.00 -0.01 0.02 43 1 0.45 -0.41 0.22 -0.00 0.00 -0.00 -0.02 0.01 -0.01 44 1 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 45 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 46 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 47 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 48 1 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 136 137 138 A A A Frequencies -- 3254.6495 3276.4325 3637.3474 Red. masses -- 1.0997 1.0950 1.0668 Frc consts -- 6.8632 6.9255 8.3157 IR Inten -- 0.9398 3.6760 594.4106 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 2 9 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 9 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 4 8 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 0.03 -0.05 5 7 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 6 7 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 7 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 8 7 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 9 7 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.04 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 6 -0.07 0.03 -0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 16 6 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 17 6 -0.00 0.00 -0.00 0.05 0.01 -0.07 -0.00 0.00 0.00 18 6 0.00 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 19 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 20 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 21 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 22 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 23 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 24 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 25 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 26 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 27 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 28 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 29 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 30 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 31 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 32 1 -0.43 -0.06 -0.04 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 33 1 0.78 -0.32 0.32 0.00 -0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.13 -0.47 0.87 35 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 36 1 0.00 0.00 -0.00 -0.51 -0.12 0.85 -0.00 0.00 0.00 37 1 0.00 -0.00 -0.00 -0.03 0.01 0.01 -0.00 0.00 0.00 38 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 39 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 40 1 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 41 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 42 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 43 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 44 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 45 1 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 46 1 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 48 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 7 and mass 14.00307 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 7 and mass 14.00307 Atom 9 has atomic number 7 and mass 14.00307 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Molecular mass: 437.11219 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7464.87228******************** X 0.04847 0.98729 -0.15138 Y -0.54041 0.15338 0.82731 Z 0.84001 0.04171 0.54097 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01160 0.00334 0.00310 Rotational constants (GHZ): 0.24176 0.06969 0.06462 Zero-point vibrational energy 939900.9 (Joules/Mol) 224.64170 (Kcal/Mol) Warning -- explicit consideration of 42 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.73 37.04 40.54 44.04 48.96 (Kelvin) 62.50 87.32 110.86 114.54 139.40 156.65 199.61 214.16 228.97 256.59 276.30 297.96 315.73 335.71 371.08 400.90 407.50 418.54 432.99 460.34 492.51 554.18 565.98 585.38 590.91 609.60 638.60 668.18 674.54 687.18 767.76 780.57 803.14 820.31 822.02 827.90 838.47 894.90 918.66 935.55 953.08 967.51 998.98 1002.77 1025.30 1038.14 1048.14 1096.04 1103.09 1120.24 1129.09 1136.29 1179.39 1200.61 1212.27 1233.08 1253.49 1259.22 1263.61 1291.84 1334.99 1340.61 1357.61 1388.70 1394.69 1408.94 1436.84 1457.88 1480.45 1490.79 1493.73 1533.07 1555.29 1599.62 1614.93 1628.16 1646.58 1673.02 1682.23 1703.00 1728.17 1743.62 1763.36 1775.24 1782.84 1794.13 1819.58 1875.16 1883.39 1898.39 1901.58 1942.15 1945.57 1975.01 1982.74 2000.74 2005.69 2016.17 2022.33 2076.88 2102.32 2103.43 2123.28 2126.98 2131.40 2150.60 2176.34 2201.42 2227.80 2237.35 2259.13 2324.06 2384.37 2405.28 2425.57 3328.21 4404.07 4455.46 4471.75 4547.66 4558.28 4564.51 4605.43 4616.14 4629.87 4631.82 4639.28 4651.15 4675.23 4677.54 4682.71 4714.06 5233.33 Zero-point correction= 0.357989 (Hartree/Particle) Thermal correction to Energy= 0.384478 Thermal correction to Enthalpy= 0.385422 Thermal correction to Gibbs Free Energy= 0.297984 Sum of electronic and zero-point Energies= -1794.931074 Sum of electronic and thermal Energies= -1794.904585 Sum of electronic and thermal Enthalpies= -1794.903641 Sum of electronic and thermal Free Energies= -1794.991079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 241.264 101.833 184.029 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.115 Rotational 0.889 2.981 36.933 Vibrational 239.486 95.872 102.982 Vibration 1 0.593 1.986 7.192 Vibration 2 0.593 1.985 6.133 Vibration 3 0.593 1.984 5.954 Vibration 4 0.594 1.984 5.790 Vibration 5 0.594 1.983 5.580 Vibration 6 0.595 1.980 5.096 Vibration 7 0.597 1.973 4.435 Vibration 8 0.599 1.964 3.965 Vibration 9 0.600 1.963 3.900 Vibration 10 0.603 1.951 3.516 Vibration 11 0.606 1.942 3.289 Vibration 12 0.614 1.915 2.821 Vibration 13 0.618 1.904 2.687 Vibration 14 0.621 1.892 2.560 Vibration 15 0.629 1.869 2.346 Vibration 16 0.634 1.851 2.208 Vibration 17 0.641 1.830 2.069 Vibration 18 0.647 1.811 1.964 Vibration 19 0.654 1.790 1.853 Vibration 20 0.667 1.749 1.676 Vibration 21 0.679 1.713 1.542 Vibration 22 0.682 1.705 1.514 Vibration 23 0.687 1.691 1.469 Vibration 24 0.693 1.672 1.412 Vibration 25 0.706 1.635 1.310 Vibration 26 0.721 1.591 1.201 Vibration 27 0.754 1.502 1.019 Vibration 28 0.761 1.484 0.987 Vibration 29 0.772 1.455 0.938 Vibration 30 0.775 1.447 0.924 Vibration 31 0.786 1.419 0.880 Vibration 32 0.803 1.374 0.815 Vibration 33 0.822 1.329 0.753 Vibration 34 0.826 1.319 0.741 Vibration 35 0.834 1.300 0.717 Vibration 36 0.889 1.176 0.579 Vibration 37 0.898 1.156 0.560 Vibration 38 0.914 1.122 0.527 Vibration 39 0.926 1.096 0.504 Vibration 40 0.927 1.093 0.502 Vibration 41 0.932 1.084 0.494 Vibration 42 0.940 1.069 0.480 Q Log10(Q) Ln(Q) Total Bot 0.864844-137 -137.063062 -315.599364 Total V=0 0.398527D+28 27.600458 63.552403 Vib (Bot) 0.915340-153 -153.038418 -352.383979 Vib (Bot) 1 0.137204D+02 1.137366 2.618882 Vib (Bot) 2 0.804404D+01 0.905474 2.084931 Vib (Bot) 3 0.734850D+01 0.866199 1.994496 Vib (Bot) 4 0.676391D+01 0.830198 1.911601 Vib (Bot) 5 0.608303D+01 0.784120 1.805504 Vib (Bot) 6 0.476134D+01 0.677729 1.560529 Vib (Bot) 7 0.340233D+01 0.531777 1.224461 Vib (Bot) 8 0.267405D+01 0.427170 0.983595 Vib (Bot) 9 0.258704D+01 0.412803 0.950515 Vib (Bot) 10 0.211952D+01 0.326237 0.751189 Vib (Bot) 11 0.188154D+01 0.274514 0.632092 Vib (Bot) 12 0.146611D+01 0.166167 0.382614 Vib (Bot) 13 0.136272D+01 0.134406 0.309481 Vib (Bot) 14 0.127068D+01 0.104036 0.239552 Vib (Bot) 15 0.112689D+01 0.051883 0.119465 Vib (Bot) 16 0.104143D+01 0.017629 0.040592 Vib (Bot) 17 0.960186D+00 -0.017644 -0.040628 Vib (Bot) 18 0.901591D+00 -0.044990 -0.103594 Vib (Bot) 19 0.842882D+00 -0.074233 -0.170928 Vib (Bot) 20 0.753849D+00 -0.122716 -0.282563 Vib (Bot) 21 0.690486D+00 -0.160845 -0.370359 Vib (Bot) 22 0.677662D+00 -0.168987 -0.389107 Vib (Bot) 23 0.657053D+00 -0.182399 -0.419990 Vib (Bot) 24 0.631598D+00 -0.199559 -0.459503 Vib (Bot) 25 0.587552D+00 -0.230954 -0.531791 Vib (Bot) 26 0.541655D+00 -0.266277 -0.613126 Vib (Bot) 27 0.467711D+00 -0.330022 -0.759905 Vib (Bot) 28 0.455276D+00 -0.341726 -0.786852 Vib (Bot) 29 0.435868D+00 -0.360645 -0.830415 Vib (Bot) 30 0.430555D+00 -0.365971 -0.842680 Vib (Bot) 31 0.413256D+00 -0.383781 -0.883688 Vib (Bot) 32 0.388286D+00 -0.410848 -0.946012 Vib (Bot) 33 0.364909D+00 -0.437816 -1.008107 Vib (Bot) 34 0.360130D+00 -0.443541 -1.021292 Vib (Bot) 35 0.350884D+00 -0.454837 -1.047300 Vib (Bot) 36 0.298691D+00 -0.524778 -1.208345 Vib (Bot) 37 0.291334D+00 -0.535609 -1.233286 Vib (Bot) 38 0.278916D+00 -0.554527 -1.276846 Vib (Bot) 39 0.269905D+00 -0.568789 -1.309686 Vib (Bot) 40 0.269023D+00 -0.570210 -1.312958 Vib (Bot) 41 0.266034D+00 -0.575062 -1.324130 Vib (Bot) 42 0.260758D+00 -0.583762 -1.344163 Vib (V=0) 0.421796D+12 11.625102 26.767788 Vib (V=0) 1 0.142295D+02 1.153189 2.655316 Vib (V=0) 2 0.855956D+01 0.932452 2.147049 Vib (V=0) 3 0.786549D+01 0.895726 2.062485 Vib (V=0) 4 0.728236D+01 0.862272 1.985456 Vib (V=0) 5 0.660355D+01 0.819777 1.887607 Vib (V=0) 6 0.528752D+01 0.723252 1.665349 Vib (V=0) 7 0.393888D+01 0.595372 1.370895 Vib (V=0) 8 0.322040D+01 0.507909 1.169504 Vib (V=0) 9 0.313492D+01 0.496226 1.142602 Vib (V=0) 10 0.267770D+01 0.427761 0.984957 Vib (V=0) 11 0.244684D+01 0.388606 0.894799 Vib (V=0) 12 0.204903D+01 0.311548 0.717365 Vib (V=0) 13 0.195155D+01 0.290380 0.668624 Vib (V=0) 14 0.186551D+01 0.270798 0.623537 Vib (V=0) 15 0.173284D+01 0.238758 0.549761 Vib (V=0) 16 0.165524D+01 0.218860 0.503944 Vib (V=0) 17 0.158257D+01 0.199363 0.459050 Vib (V=0) 18 0.153095D+01 0.184962 0.425891 Vib (V=0) 19 0.148003D+01 0.170269 0.392059 Vib (V=0) 20 0.140459D+01 0.147550 0.339748 Vib (V=0) 21 0.135251D+01 0.131140 0.301961 Vib (V=0) 22 0.134216D+01 0.127803 0.294277 Vib (V=0) 23 0.132566D+01 0.122433 0.281913 Vib (V=0) 24 0.130555D+01 0.115795 0.266627 Vib (V=0) 25 0.127150D+01 0.104317 0.240200 Vib (V=0) 26 0.123715D+01 0.092422 0.212811 Vib (V=0) 27 0.118466D+01 0.073592 0.169452 Vib (V=0) 28 0.117622D+01 0.070489 0.162307 Vib (V=0) 29 0.116331D+01 0.065696 0.151270 Vib (V=0) 30 0.115983D+01 0.064395 0.148275 Vib (V=0) 31 0.114868D+01 0.060198 0.138610 Vib (V=0) 32 0.113306D+01 0.054253 0.124923 Vib (V=0) 33 0.111900D+01 0.048829 0.112434 Vib (V=0) 34 0.111619D+01 0.047739 0.109923 Vib (V=0) 35 0.111084D+01 0.045650 0.105112 Vib (V=0) 36 0.108242D+01 0.034397 0.079202 Vib (V=0) 37 0.107868D+01 0.032894 0.075742 Vib (V=0) 38 0.107253D+01 0.030411 0.070023 Vib (V=0) 39 0.106820D+01 0.028652 0.065973 Vib (V=0) 40 0.106778D+01 0.028482 0.065581 Vib (V=0) 41 0.106637D+01 0.027908 0.064260 Vib (V=0) 42 0.106391D+01 0.026905 0.061951 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.359206D+09 8.555343 19.699406 Rotational 0.263034D+08 7.420012 17.085209 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000729 0.000000502 0.000001839 2 9 -0.000000976 0.000000604 0.000001448 3 9 -0.000003132 0.000000067 -0.000001144 4 8 -0.000000599 -0.000000076 -0.000000558 5 7 -0.000000056 0.000000162 -0.000000412 6 7 0.000000443 -0.000000523 -0.000000925 7 7 -0.000000172 -0.000000360 -0.000000723 8 7 0.000000474 -0.000000021 0.000000545 9 7 0.000003255 -0.000001308 -0.000002096 10 6 0.000000452 -0.000000294 -0.000001340 11 6 0.000000158 -0.000000089 0.000000020 12 6 0.000000223 0.000000094 0.000000346 13 6 -0.000000601 0.000000172 0.000000193 14 6 -0.000000675 0.000000388 0.000000947 15 6 -0.000001443 0.000000450 0.000000820 16 6 -0.000000138 0.000000456 0.000000809 17 6 0.000001552 0.000000221 0.000001306 18 6 0.000001167 -0.000000131 0.000000974 19 6 0.000002821 -0.000001041 -0.000001688 20 6 0.000001548 -0.000000243 0.000000049 21 6 0.000002313 -0.000000162 -0.000000355 22 6 0.000002116 -0.000000269 -0.000000280 23 6 0.000002420 -0.000000773 -0.000001152 24 6 0.000001635 -0.000000572 -0.000001981 25 6 0.000000755 -0.000000256 -0.000000704 26 6 -0.000001323 0.000000258 0.000000111 27 6 -0.000001965 0.000000135 -0.000000469 28 6 -0.000002569 0.000000171 -0.000000471 29 6 -0.000002737 0.000000414 0.000000117 30 6 -0.000002223 0.000000575 0.000000791 31 6 -0.000001528 0.000000445 0.000000874 32 1 0.000000387 -0.000000678 -0.000001892 33 1 -0.000000025 0.000000120 0.000000559 34 1 -0.000000193 -0.000000147 -0.000000427 35 1 -0.000000689 0.000000575 0.000001484 36 1 0.000001904 0.000000301 0.000001643 37 1 0.000002711 -0.000000178 0.000000749 38 1 0.000003333 -0.000000598 -0.000000187 39 1 0.000001343 -0.000000865 -0.000001940 40 1 0.000000592 -0.000000412 -0.000000864 41 1 -0.000001818 -0.000000054 -0.000000984 42 1 -0.000003282 0.000000497 0.000000077 43 1 -0.000002298 0.000000755 0.000001290 44 1 0.000000296 0.000000255 0.000000939 45 1 0.000000731 -0.000000054 0.000000222 46 1 -0.000001442 0.000000287 0.000000268 47 1 -0.000001467 0.000000640 0.000001329 48 1 -0.000002006 0.000000562 0.000000846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003333 RMS 0.000001180 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000509 RMS 0.000000081 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00172 0.00218 0.00293 0.00322 0.00595 Eigenvalues --- 0.00694 0.00784 0.00905 0.01356 0.01454 Eigenvalues --- 0.01496 0.01554 0.01683 0.01721 0.01798 Eigenvalues --- 0.01812 0.01948 0.01994 0.02209 0.02266 Eigenvalues --- 0.02271 0.02346 0.02370 0.02483 0.02528 Eigenvalues --- 0.02606 0.02661 0.02793 0.02824 0.03289 Eigenvalues --- 0.03636 0.03849 0.03862 0.04213 0.04235 Eigenvalues --- 0.04378 0.04540 0.04657 0.04804 0.05100 Eigenvalues --- 0.05563 0.05693 0.06286 0.06727 0.07132 Eigenvalues --- 0.07752 0.07998 0.08094 0.08283 0.09378 Eigenvalues --- 0.10152 0.10754 0.10780 0.11217 0.11434 Eigenvalues --- 0.11494 0.11754 0.11772 0.11929 0.12215 Eigenvalues --- 0.12666 0.13286 0.14611 0.15322 0.15530 Eigenvalues --- 0.16290 0.17136 0.17241 0.17690 0.18130 Eigenvalues --- 0.18282 0.18711 0.19154 0.19324 0.19571 Eigenvalues --- 0.19636 0.20304 0.20745 0.21420 0.21830 Eigenvalues --- 0.22432 0.22696 0.23243 0.23266 0.24304 Eigenvalues --- 0.26372 0.27253 0.28166 0.28493 0.29685 Eigenvalues --- 0.30208 0.31059 0.31482 0.33408 0.34114 Eigenvalues --- 0.34408 0.34727 0.34774 0.34824 0.34947 Eigenvalues --- 0.35012 0.35159 0.35278 0.36202 0.36279 Eigenvalues --- 0.36355 0.36659 0.36717 0.36864 0.37050 Eigenvalues --- 0.37086 0.37174 0.37613 0.37881 0.38426 Eigenvalues --- 0.38568 0.40619 0.41160 0.41423 0.41588 Eigenvalues --- 0.43256 0.43952 0.44817 0.46371 0.46966 Eigenvalues --- 0.47260 0.47803 0.48091 0.48260 0.48515 Eigenvalues --- 0.48896 0.51843 0.52526 0.52624 0.53600 Eigenvalues --- 0.57016 0.60505 1.20202 Angle between quadratic step and forces= 75.89 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000529 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29256 -0.00000 0.00000 -0.00000 -0.00000 3.29256 R2 3.23582 0.00000 0.00000 -0.00000 -0.00000 3.23582 R3 2.57101 -0.00000 0.00000 -0.00000 -0.00000 2.57101 R4 2.54755 -0.00000 0.00000 -0.00000 -0.00000 2.54755 R5 2.66529 0.00000 0.00000 0.00000 0.00000 2.66529 R6 1.84110 0.00000 0.00000 0.00000 0.00000 1.84110 R7 2.56777 0.00000 0.00000 0.00000 0.00000 2.56777 R8 2.54971 -0.00000 0.00000 -0.00000 -0.00000 2.54971 R9 2.73268 -0.00000 0.00000 -0.00000 -0.00000 2.73268 R10 2.50723 0.00000 0.00000 0.00000 0.00000 2.50723 R11 2.56871 0.00000 0.00000 0.00000 0.00000 2.56871 R12 2.50065 -0.00000 0.00000 -0.00000 -0.00000 2.50065 R13 2.47044 0.00000 0.00000 0.00000 0.00000 2.47044 R14 2.60591 0.00000 0.00000 0.00000 0.00000 2.60591 R15 2.20966 0.00000 0.00000 0.00000 0.00000 2.20966 R16 2.04374 0.00000 0.00000 0.00000 0.00000 2.04374 R17 2.04434 -0.00000 0.00000 -0.00000 -0.00000 2.04434 R18 2.93211 0.00000 0.00000 0.00000 0.00000 2.93211 R19 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R20 2.06459 0.00000 0.00000 0.00000 0.00000 2.06459 R21 2.95500 0.00000 0.00000 0.00000 0.00000 2.95500 R22 2.87132 -0.00000 0.00000 -0.00000 -0.00000 2.87132 R23 2.88752 0.00000 0.00000 -0.00000 -0.00000 2.88752 R24 2.83522 -0.00000 0.00000 -0.00000 -0.00000 2.83522 R25 2.06824 -0.00000 0.00000 -0.00000 -0.00000 2.06824 R26 2.06464 0.00000 0.00000 -0.00000 -0.00000 2.06464 R27 2.06404 -0.00000 0.00000 -0.00000 -0.00000 2.06404 R28 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R29 2.59909 -0.00000 0.00000 -0.00000 -0.00000 2.59909 R30 2.04177 -0.00000 0.00000 -0.00000 -0.00000 2.04177 R31 2.76582 -0.00000 0.00000 -0.00000 -0.00000 2.76582 R32 2.69037 0.00000 0.00000 0.00000 0.00000 2.69037 R33 2.65378 -0.00000 0.00000 -0.00000 -0.00000 2.65378 R34 2.65254 -0.00000 0.00000 -0.00000 -0.00000 2.65254 R35 2.61430 0.00000 0.00000 0.00000 0.00000 2.61430 R36 2.05113 -0.00000 0.00000 -0.00000 -0.00000 2.05113 R37 2.65429 0.00000 0.00000 0.00000 0.00000 2.65429 R38 2.04974 0.00000 0.00000 0.00000 0.00000 2.04974 R39 2.65179 0.00000 0.00000 0.00000 0.00000 2.65179 R40 2.61695 0.00000 0.00000 0.00000 0.00000 2.61695 R41 2.05000 0.00000 0.00000 0.00000 0.00000 2.05000 R42 2.04946 -0.00000 0.00000 -0.00000 -0.00000 2.04946 R43 2.63756 -0.00000 0.00000 -0.00000 -0.00000 2.63756 R44 2.63651 -0.00000 0.00000 -0.00000 -0.00000 2.63651 R45 2.62037 -0.00000 0.00000 -0.00000 -0.00000 2.62037 R46 2.04573 -0.00000 0.00000 -0.00000 -0.00000 2.04573 R47 2.62026 0.00000 0.00000 0.00000 0.00000 2.62026 R48 2.62844 0.00000 0.00000 0.00000 0.00000 2.62844 R49 2.04795 0.00000 0.00000 0.00000 0.00000 2.04795 R50 2.61751 0.00000 0.00000 0.00000 0.00000 2.61751 R51 2.04838 0.00000 0.00000 0.00000 0.00000 2.04838 A1 1.55993 0.00000 0.00000 -0.00000 -0.00000 1.55993 A2 1.85436 0.00000 0.00000 0.00000 0.00000 1.85436 A3 1.91533 -0.00000 0.00000 -0.00000 -0.00000 1.91533 A4 2.12320 -0.00000 0.00000 -0.00000 -0.00000 2.12320 A5 2.23844 0.00000 0.00000 0.00000 0.00000 2.23844 A6 1.77504 -0.00000 0.00000 -0.00000 -0.00000 1.77504 A7 1.77904 0.00000 0.00000 0.00000 0.00000 1.77904 A8 1.95394 0.00000 0.00000 0.00000 0.00000 1.95394 A9 2.02289 -0.00000 0.00000 -0.00000 -0.00000 2.02289 A10 2.11359 0.00000 0.00000 -0.00000 -0.00000 2.11359 A11 2.14666 0.00000 0.00000 0.00000 0.00000 2.14666 A12 1.93241 0.00000 0.00000 0.00000 0.00000 1.93241 A13 2.13577 -0.00000 0.00000 -0.00000 -0.00000 2.13577 A14 2.21485 -0.00000 0.00000 -0.00000 -0.00000 2.21485 A15 1.96941 0.00000 0.00000 0.00000 0.00000 1.96941 A16 1.87578 -0.00000 0.00000 -0.00000 -0.00000 1.87578 A17 1.88728 0.00000 0.00000 0.00000 0.00000 1.88728 A18 1.93347 0.00000 0.00000 -0.00000 -0.00000 1.93347 A19 1.90466 -0.00000 0.00000 -0.00000 -0.00000 1.90466 A20 1.89114 0.00000 0.00000 -0.00000 -0.00000 1.89114 A21 1.91627 -0.00000 0.00000 0.00000 0.00000 1.91627 A22 1.92638 0.00000 0.00000 0.00000 0.00000 1.92638 A23 1.86497 -0.00000 0.00000 0.00000 0.00000 1.86497 A24 1.90182 -0.00000 0.00000 -0.00000 -0.00000 1.90182 A25 1.92785 0.00000 0.00000 0.00000 0.00000 1.92785 A26 1.92653 -0.00000 0.00000 -0.00000 -0.00000 1.92653 A27 1.94066 -0.00000 0.00000 0.00000 0.00000 1.94066 A28 1.92502 0.00000 0.00000 -0.00000 -0.00000 1.92502 A29 1.87955 -0.00000 0.00000 -0.00000 -0.00000 1.87955 A30 1.92358 -0.00000 0.00000 0.00000 0.00000 1.92358 A31 1.90464 0.00000 0.00000 0.00000 0.00000 1.90464 A32 1.88903 -0.00000 0.00000 -0.00000 -0.00000 1.88903 A33 1.92560 0.00000 0.00000 0.00000 0.00000 1.92560 A34 1.93220 -0.00000 0.00000 -0.00000 -0.00000 1.93220 A35 1.93148 -0.00000 0.00000 -0.00000 -0.00000 1.93148 A36 1.89365 0.00000 0.00000 0.00000 0.00000 1.89365 A37 1.89102 0.00000 0.00000 0.00000 0.00000 1.89102 A38 1.88871 0.00000 0.00000 0.00000 0.00000 1.88871 A39 1.98740 -0.00000 0.00000 -0.00000 -0.00000 1.98740 A40 2.14140 -0.00000 0.00000 0.00000 0.00000 2.14140 A41 2.15438 0.00000 0.00000 -0.00000 -0.00000 2.15438 A42 1.93215 0.00000 0.00000 0.00000 0.00000 1.93215 A43 2.10165 -0.00000 0.00000 -0.00000 -0.00000 2.10165 A44 2.24926 -0.00000 0.00000 -0.00000 -0.00000 2.24926 A45 1.99132 -0.00000 0.00000 -0.00000 -0.00000 1.99132 A46 2.08863 0.00000 0.00000 0.00000 0.00000 2.08863 A47 2.20321 0.00000 0.00000 0.00000 0.00000 2.20321 A48 2.11563 -0.00000 0.00000 -0.00000 -0.00000 2.11563 A49 2.09694 -0.00000 0.00000 -0.00000 -0.00000 2.09694 A50 2.07062 0.00000 0.00000 0.00000 0.00000 2.07062 A51 2.11125 0.00000 0.00000 0.00000 0.00000 2.11125 A52 2.09707 0.00000 0.00000 0.00000 0.00000 2.09707 A53 2.07481 -0.00000 0.00000 -0.00000 -0.00000 2.07481 A54 2.09226 -0.00000 0.00000 -0.00000 -0.00000 2.09226 A55 2.10011 0.00000 0.00000 0.00000 0.00000 2.10011 A56 2.09081 -0.00000 0.00000 -0.00000 -0.00000 2.09081 A57 2.09633 0.00000 0.00000 0.00000 0.00000 2.09633 A58 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A59 2.08906 -0.00000 0.00000 -0.00000 -0.00000 2.08906 A60 2.09248 -0.00000 0.00000 -0.00000 -0.00000 2.09248 A61 2.09064 -0.00000 0.00000 -0.00000 -0.00000 2.09064 A62 2.10007 0.00000 0.00000 0.00000 0.00000 2.10007 A63 2.11069 0.00000 0.00000 0.00000 0.00000 2.11069 A64 2.08067 0.00000 0.00000 0.00000 0.00000 2.08067 A65 2.09180 -0.00000 0.00000 -0.00000 -0.00000 2.09180 A66 2.10598 0.00000 0.00000 0.00000 0.00000 2.10598 A67 2.13520 -0.00000 0.00000 -0.00000 -0.00000 2.13519 A68 2.04177 0.00000 0.00000 0.00000 0.00000 2.04177 A69 2.09226 0.00000 0.00000 -0.00000 -0.00000 2.09226 A70 2.08988 -0.00000 0.00000 -0.00000 -0.00000 2.08988 A71 2.10105 -0.00000 0.00000 0.00000 0.00000 2.10105 A72 2.06908 0.00000 0.00000 0.00000 0.00000 2.06908 A73 2.07485 -0.00000 0.00000 -0.00000 -0.00000 2.07485 A74 2.13925 -0.00000 0.00000 -0.00000 -0.00000 2.13925 A75 2.06183 -0.00000 0.00000 0.00000 0.00000 2.06183 A76 2.10117 0.00000 0.00000 -0.00000 -0.00000 2.10117 A77 2.12017 0.00000 0.00000 -0.00000 -0.00000 2.12017 A78 2.07989 -0.00000 0.00000 -0.00000 -0.00000 2.07989 A79 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A80 2.08320 0.00000 0.00000 0.00000 0.00000 2.08320 A81 2.07693 0.00000 0.00000 -0.00000 -0.00000 2.07693 A82 2.05464 0.00000 0.00000 0.00000 0.00000 2.05464 A83 2.15134 -0.00000 0.00000 -0.00000 -0.00000 2.15134 A84 3.14129 0.00000 0.00000 0.00000 0.00000 3.14129 A85 3.14177 0.00000 0.00000 0.00000 0.00000 3.14177 D1 0.00026 0.00000 0.00000 0.00000 0.00000 0.00026 D2 3.13706 0.00000 0.00000 0.00000 0.00000 3.13706 D3 0.00465 -0.00000 0.00000 -0.00000 -0.00000 0.00465 D4 -3.12161 -0.00000 0.00000 0.00000 0.00000 -3.12161 D5 1.23321 -0.00000 0.00000 0.00000 0.00000 1.23321 D6 -0.86364 -0.00000 0.00000 0.00000 0.00000 -0.86364 D7 -2.95885 0.00000 0.00000 0.00000 0.00000 -2.95885 D8 0.01022 -0.00000 0.00000 0.00000 0.00000 0.01022 D9 3.04151 -0.00000 0.00000 -0.00000 -0.00000 3.04151 D10 -0.01255 0.00000 0.00000 -0.00000 -0.00000 -0.01255 D11 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0.02179 0.00000 0.00000 0.00000 0.00000 0.02180 D49 -3.09559 0.00000 0.00000 0.00000 0.00000 -3.09559 D50 2.10546 0.00000 0.00000 0.00000 0.00000 2.10546 D51 -1.01192 0.00000 0.00000 0.00000 0.00000 -1.01192 D52 -2.07331 -0.00000 0.00000 0.00000 0.00000 -2.07331 D53 1.09249 -0.00000 0.00000 0.00000 0.00000 1.09249 D54 1.02183 0.00000 0.00000 0.00000 0.00000 1.02183 D55 3.11825 0.00000 0.00000 0.00000 0.00000 3.11825 D56 -1.07084 0.00000 0.00000 0.00000 0.00000 -1.07084 D57 -1.11843 -0.00000 0.00000 0.00000 0.00000 -1.11843 D58 0.97799 -0.00000 0.00000 0.00000 0.00000 0.97799 D59 3.07208 -0.00000 0.00000 0.00000 0.00000 3.07208 D60 3.09262 0.00000 0.00000 0.00000 0.00000 3.09262 D61 -1.09415 0.00000 0.00000 0.00000 0.00000 -1.09415 D62 0.99994 0.00000 0.00000 0.00000 0.00000 0.99994 D63 2.28001 -0.00000 0.00000 -0.00000 -0.00000 2.28001 D64 -0.86683 -0.00000 0.00000 -0.00000 -0.00000 -0.86684 D65 -1.85375 -0.00000 0.00000 -0.00000 -0.00000 -1.85376 D66 1.28259 -0.00000 0.00000 -0.00000 -0.00000 1.28258 D67 0.22791 -0.00000 0.00000 -0.00000 -0.00000 0.22790 D68 -2.91894 -0.00000 0.00000 -0.00000 -0.00000 -2.91894 D69 -0.00858 0.00000 0.00000 0.00000 0.00000 -0.00858 D70 3.14066 0.00000 0.00000 0.00000 0.00000 3.14066 D71 3.11602 0.00000 0.00000 -0.00000 -0.00000 3.11602 D72 -0.01792 0.00000 0.00000 -0.00000 -0.00000 -0.01792 D73 3.00586 -0.00000 0.00000 -0.00000 -0.00000 3.00585 D74 -0.13586 -0.00000 0.00000 -0.00000 -0.00000 -0.13586 D75 -0.14378 -0.00000 0.00000 -0.00000 -0.00000 -0.14378 D76 2.99769 -0.00000 0.00000 -0.00000 -0.00000 2.99769 D77 3.13736 -0.00000 0.00000 -0.00000 -0.00000 3.13736 D78 -0.01554 -0.00000 0.00000 -0.00000 -0.00000 -0.01554 D79 -0.00411 -0.00000 0.00000 -0.00000 -0.00000 -0.00411 D80 3.12617 -0.00000 0.00000 -0.00000 -0.00000 3.12617 D81 -3.13873 0.00000 0.00000 0.00000 0.00000 -3.13873 D82 -0.00323 0.00000 0.00000 0.00000 0.00000 -0.00323 D83 0.00274 0.00000 0.00000 0.00000 0.00000 0.00274 D84 3.13824 -0.00000 0.00000 0.00000 0.00000 3.13824 D85 0.00274 -0.00000 0.00000 0.00000 0.00000 0.00274 D86 3.13903 0.00000 0.00000 0.00000 0.00000 3.13903 D87 -3.12768 -0.00000 0.00000 0.00000 0.00000 -3.12768 D88 0.00861 0.00000 0.00000 0.00000 0.00000 0.00861 D89 3.13980 0.00000 0.00000 0.00000 0.00000 3.13980 D90 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D91 0.00349 0.00000 0.00000 0.00000 0.00000 0.00349 D92 -3.13626 -0.00000 0.00000 0.00000 0.00000 -3.13626 D93 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D94 0.00237 -0.00000 0.00000 -0.00000 -0.00000 0.00237 D95 -0.00140 -0.00000 0.00000 -0.00000 -0.00000 -0.00140 D96 -3.14106 -0.00000 0.00000 -0.00000 -0.00000 -3.14106 D97 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D98 -3.13549 0.00000 0.00000 0.00000 0.00000 -3.13549 D99 3.13963 -0.00000 0.00000 -0.00000 -0.00000 3.13963 D100 0.00416 0.00000 0.00000 -0.00000 -0.00000 0.00416 D101 -3.12453 -0.00000 0.00000 -0.00000 -0.00000 -3.12453 D102 0.01452 -0.00000 0.00000 -0.00000 -0.00000 0.01452 D103 -0.00590 0.00000 0.00000 -0.00000 -0.00000 -0.00590 D104 3.13316 -0.00000 0.00000 -0.00000 -0.00000 3.13316 D105 0.00851 0.00000 0.00000 0.00000 0.00000 0.00851 D106 3.12405 0.00000 0.00000 0.00000 0.00000 3.12405 D107 -3.10971 -0.00000 0.00000 -0.00000 -0.00000 -3.10971 D108 0.00583 -0.00000 0.00000 -0.00000 -0.00000 0.00583 D109 -3.14113 0.00000 0.00000 0.00000 0.00000 -3.14113 D110 0.00123 0.00000 0.00000 0.00000 0.00000 0.00123 D111 0.00302 0.00000 0.00000 0.00000 0.00000 0.00302 D112 -3.13780 0.00000 0.00000 0.00000 0.00000 -3.13780 D113 -3.13696 -0.00000 0.00000 -0.00000 -0.00000 -3.13696 D114 0.00010 -0.00000 0.00000 -0.00000 -0.00000 0.00010 D115 0.00386 -0.00000 0.00000 -0.00000 -0.00000 0.00386 D116 3.14092 -0.00000 0.00000 -0.00000 -0.00000 3.14092 D117 -0.00400 0.00000 0.00000 -0.00000 -0.00000 -0.00400 D118 3.13242 -0.00000 0.00000 -0.00000 -0.00000 3.13242 D119 -3.14100 0.00000 0.00000 0.00000 0.00000 -3.14100 D120 -0.00459 0.00000 0.00000 0.00000 0.00000 -0.00459 D121 3.11500 0.00000 0.00000 0.00000 0.00000 3.11500 D122 -0.00086 0.00000 0.00000 0.00000 0.00000 -0.00086 D123 -0.02153 0.00000 0.00000 0.00000 0.00000 -0.02153 D124 -3.13738 0.00000 0.00000 0.00000 0.00000 -3.13738 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-2.551324D-12 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,16) 1.7423 -DE/DX = 0.0 ! ! R2 R(1,17) 1.7123 -DE/DX = 0.0 ! ! R3 R(2,31) 1.3605 -DE/DX = 0.0 ! ! R4 R(3,28) 1.3481 -DE/DX = 0.0 ! ! R5 R(4,13) 1.4104 -DE/DX = 0.0 ! ! R6 R(4,34) 0.9743 -DE/DX = 0.0 ! ! R7 R(5,6) 1.3588 -DE/DX = 0.0 ! ! R8 R(5,11) 1.3492 -DE/DX = 0.0 ! ! R9 R(5,12) 1.4461 -DE/DX = 0.0 ! ! R10 R(6,10) 1.3268 -DE/DX = 0.0 ! ! R11 R(7,10) 1.3593 -DE/DX = 0.0 ! ! R12 R(7,11) 1.3233 -DE/DX = 0.0 ! ! R13 R(8,16) 1.3073 -DE/DX = 0.0 ! ! R14 R(8,18) 1.379 -DE/DX = 0.0 ! ! R15 R(9,19) 1.1693 -DE/DX = 0.0 ! ! R16 R(10,32) 1.0815 -DE/DX = 0.0 ! ! R17 R(11,33) 1.0818 -DE/DX = 0.0 ! ! R18 R(12,13) 1.5516 -DE/DX = 0.0 ! ! R19 R(12,44) 1.0919 -DE/DX = 0.0 ! ! R20 R(12,45) 1.0925 -DE/DX = 0.0 ! ! R21 R(13,14) 1.5637 -DE/DX = 0.0 ! ! R22 R(13,26) 1.5194 -DE/DX = 0.0 ! ! R23 R(14,15) 1.528 -DE/DX = 0.0 ! ! R24 R(14,16) 1.5003 -DE/DX = 0.0 ! ! R25 R(14,35) 1.0945 -DE/DX = 0.0 ! ! R26 R(15,46) 1.0926 -DE/DX = 0.0 ! ! R27 R(15,47) 1.0922 -DE/DX = 0.0 ! ! R28 R(15,48) 1.093 -DE/DX = 0.0 ! ! R29 R(17,18) 1.3754 -DE/DX = 0.0 ! ! R30 R(17,36) 1.0805 -DE/DX = 0.0 ! ! R31 R(18,20) 1.4636 -DE/DX = 0.0 ! ! R32 R(19,23) 1.4237 -DE/DX = 0.0 ! ! R33 R(20,21) 1.4043 -DE/DX = 0.0 ! ! R34 R(20,25) 1.4037 -DE/DX = 0.0 ! ! R35 R(21,22) 1.3834 -DE/DX = 0.0 ! ! R36 R(21,37) 1.0854 -DE/DX = 0.0 ! ! R37 R(22,23) 1.4046 -DE/DX = 0.0 ! ! R38 R(22,38) 1.0847 -DE/DX = 0.0 ! ! R39 R(23,24) 1.4033 -DE/DX = 0.0 ! ! R40 R(24,25) 1.3848 -DE/DX = 0.0 ! ! R41 R(24,39) 1.0848 -DE/DX = 0.0 ! ! R42 R(25,40) 1.0845 -DE/DX = 0.0 ! ! R43 R(26,27) 1.3957 -DE/DX = 0.0 ! ! R44 R(26,31) 1.3952 -DE/DX = 0.0 ! ! R45 R(27,28) 1.3866 -DE/DX = 0.0 ! ! R46 R(27,41) 1.0826 -DE/DX = 0.0 ! ! R47 R(28,29) 1.3866 -DE/DX = 0.0 ! ! R48 R(29,30) 1.3909 -DE/DX = 0.0 ! ! R49 R(29,42) 1.0837 -DE/DX = 0.0 ! ! R50 R(30,31) 1.3851 -DE/DX = 0.0 ! ! R51 R(30,43) 1.084 -DE/DX = 0.0 ! ! A1 A(16,1,17) 89.3771 -DE/DX = 0.0 ! ! A2 A(13,4,34) 106.2468 -DE/DX = 0.0 ! ! A3 A(6,5,11) 109.7404 -DE/DX = 0.0 ! ! A4 A(6,5,12) 121.6505 -DE/DX = 0.0 ! ! A5 A(11,5,12) 128.253 -DE/DX = 0.0 ! ! A6 A(5,6,10) 101.7021 -DE/DX = 0.0 ! ! A7 A(10,7,11) 101.9313 -DE/DX = 0.0 ! ! A8 A(16,8,18) 111.9526 -DE/DX = 0.0 ! ! A9 A(6,10,7) 115.903 -DE/DX = 0.0 ! ! A10 A(6,10,32) 121.0998 -DE/DX = 0.0 ! ! A11 A(7,10,32) 122.9946 -DE/DX = 0.0 ! ! A12 A(5,11,7) 110.7188 -DE/DX = 0.0 ! ! A13 A(5,11,33) 122.3707 -DE/DX = 0.0 ! ! A14 A(7,11,33) 126.9014 -DE/DX = 0.0 ! ! A15 A(5,12,13) 112.8387 -DE/DX = 0.0 ! ! A16 A(5,12,44) 107.4745 -DE/DX = 0.0 ! ! A17 A(5,12,45) 108.1334 -DE/DX = 0.0 ! ! A18 A(13,12,44) 110.7798 -DE/DX = 0.0 ! ! A19 A(13,12,45) 109.1287 -DE/DX = 0.0 ! ! A20 A(44,12,45) 108.3545 -DE/DX = 0.0 ! ! A21 A(4,13,12) 109.7943 -DE/DX = 0.0 ! ! A22 A(4,13,14) 110.3732 -DE/DX = 0.0 ! ! A23 A(4,13,26) 106.8548 -DE/DX = 0.0 ! ! A24 A(12,13,14) 108.966 -DE/DX = 0.0 ! ! A25 A(12,13,26) 110.4575 -DE/DX = 0.0 ! ! A26 A(14,13,26) 110.3818 -DE/DX = 0.0 ! ! A27 A(13,14,15) 111.1915 -DE/DX = 0.0 ! ! A28 A(13,14,16) 110.2954 -DE/DX = 0.0 ! ! A29 A(13,14,35) 107.6901 -DE/DX = 0.0 ! ! A30 A(15,14,16) 110.2131 -DE/DX = 0.0 ! ! A31 A(15,14,35) 109.1276 -DE/DX = 0.0 ! ! A32 A(16,14,35) 108.2336 -DE/DX = 0.0 ! ! A33 A(14,15,46) 110.3286 -DE/DX = 0.0 ! ! A34 A(14,15,47) 110.7067 -DE/DX = 0.0 ! ! A35 A(14,15,48) 110.6656 -DE/DX = 0.0 ! ! A36 A(46,15,47) 108.498 -DE/DX = 0.0 ! ! A37 A(46,15,48) 108.3476 -DE/DX = 0.0 ! ! A38 A(47,15,48) 108.2154 -DE/DX = 0.0 ! ! A39 A(1,16,8) 113.8694 -DE/DX = 0.0 ! ! A40 A(1,16,14) 122.6931 -DE/DX = 0.0 ! ! A41 A(8,16,14) 123.4368 -DE/DX = 0.0 ! ! A42 A(1,17,18) 110.7042 -DE/DX = 0.0 ! ! A43 A(1,17,36) 120.4155 -DE/DX = 0.0 ! ! A44 A(18,17,36) 128.8733 -DE/DX = 0.0 ! ! A45 A(8,18,17) 114.0944 -DE/DX = 0.0 ! ! A46 A(8,18,20) 119.6695 -DE/DX = 0.0 ! ! A47 A(17,18,20) 126.2347 -DE/DX = 0.0 ! ! A48 A(18,20,21) 121.2164 -DE/DX = 0.0 ! ! A49 A(18,20,25) 120.1457 -DE/DX = 0.0 ! ! A50 A(21,20,25) 118.6378 -DE/DX = 0.0 ! ! A51 A(20,21,22) 120.9658 -DE/DX = 0.0 ! ! A52 A(20,21,37) 120.1531 -DE/DX = 0.0 ! ! A53 A(22,21,37) 118.878 -DE/DX = 0.0 ! ! A54 A(21,22,23) 119.8775 -DE/DX = 0.0 ! ! A55 A(21,22,38) 120.3272 -DE/DX = 0.0 ! ! A56 A(23,22,38) 119.7945 -DE/DX = 0.0 ! ! A57 A(19,23,22) 120.111 -DE/DX = 0.0 ! ! A58 A(19,23,24) 120.1947 -DE/DX = 0.0 ! ! A59 A(22,23,24) 119.6943 -DE/DX = 0.0 ! ! A60 A(23,24,25) 119.8903 -DE/DX = 0.0 ! ! A61 A(23,24,39) 119.7846 -DE/DX = 0.0 ! ! A62 A(25,24,39) 120.325 -DE/DX = 0.0 ! ! A63 A(20,25,24) 120.9339 -DE/DX = 0.0 ! ! A64 A(20,25,40) 119.2137 -DE/DX = 0.0 ! ! A65 A(24,25,40) 119.8515 -DE/DX = 0.0 ! ! A66 A(13,26,27) 120.6639 -DE/DX = 0.0 ! ! A67 A(13,26,31) 122.3377 -DE/DX = 0.0 ! ! A68 A(27,26,31) 116.9848 -DE/DX = 0.0 ! ! A69 A(26,27,28) 119.8776 -DE/DX = 0.0 ! ! A70 A(26,27,41) 119.7413 -DE/DX = 0.0 ! ! A71 A(28,27,41) 120.381 -DE/DX = 0.0 ! ! A72 A(3,28,27) 118.5496 -DE/DX = 0.0 ! ! A73 A(3,28,29) 118.8801 -DE/DX = 0.0 ! ! A74 A(27,28,29) 122.5702 -DE/DX = 0.0 ! ! A75 A(28,29,30) 118.1344 -DE/DX = 0.0 ! ! A76 A(28,29,42) 120.388 -DE/DX = 0.0 ! ! A77 A(30,29,42) 121.4771 -DE/DX = 0.0 ! ! A78 A(29,30,31) 119.1691 -DE/DX = 0.0 ! ! A79 A(29,30,43) 121.4718 -DE/DX = 0.0 ! ! A80 A(31,30,43) 119.3584 -DE/DX = 0.0 ! ! A81 A(2,31,26) 118.9994 -DE/DX = 0.0 ! ! A82 A(2,31,30) 117.7219 -DE/DX = 0.0 ! ! A83 A(26,31,30) 123.2626 -DE/DX = 0.0 ! ! A84 L(9,19,23,38,-1) 179.9827 -DE/DX = 0.0 ! ! A85 L(9,19,23,38,-2) 180.01 -DE/DX = 0.0 ! ! D1 D(17,1,16,8) 0.0148 -DE/DX = 0.0 ! ! D2 D(17,1,16,14) 179.7401 -DE/DX = 0.0 ! ! D3 D(16,1,17,18) 0.2663 -DE/DX = 0.0 ! ! D4 D(16,1,17,36) -178.8551 -DE/DX = 0.0 ! ! D5 D(34,4,13,12) 70.6576 -DE/DX = 0.0 ! ! D6 D(34,4,13,14) -49.4831 -DE/DX = 0.0 ! ! D7 D(34,4,13,26) -169.5294 -DE/DX = 0.0 ! ! D8 D(11,5,6,10) 0.5856 -DE/DX = 0.0 ! ! D9 D(12,5,6,10) 174.2656 -DE/DX = 0.0 ! ! D10 D(6,5,11,7) -0.7188 -DE/DX = 0.0 ! ! D11 D(6,5,11,33) -179.6929 -DE/DX = 0.0 ! ! D12 D(12,5,11,7) -173.8653 -DE/DX = 0.0 ! ! D13 D(12,5,11,33) 7.1606 -DE/DX = 0.0 ! ! D14 D(6,5,12,13) -76.9258 -DE/DX = 0.0 ! ! D15 D(6,5,12,44) 160.6511 -DE/DX = 0.0 ! ! D16 D(6,5,12,45) 43.8764 -DE/DX = 0.0 ! ! D17 D(11,5,12,13) 95.4923 -DE/DX = 0.0 ! ! D18 D(11,5,12,44) -26.9308 -DE/DX = 0.0 ! ! D19 D(11,5,12,45) -143.7054 -DE/DX = 0.0 ! ! D20 D(5,6,10,7) -0.2918 -DE/DX = 0.0 ! ! D21 D(5,6,10,32) 179.1356 -DE/DX = 0.0 ! ! D22 D(11,7,10,6) -0.1158 -DE/DX = 0.0 ! ! D23 D(11,7,10,32) -179.5312 -DE/DX = 0.0 ! ! D24 D(10,7,11,5) 0.4933 -DE/DX = 0.0 ! ! D25 D(10,7,11,33) 179.4098 -DE/DX = 0.0 ! ! D26 D(18,8,16,1) -0.2932 -DE/DX = 0.0 ! ! D27 D(18,8,16,14) 179.9839 -DE/DX = 0.0 ! ! D28 D(16,8,18,17) 0.5097 -DE/DX = 0.0 ! ! D29 D(16,8,18,20) -179.8974 -DE/DX = 0.0 ! ! D30 D(5,12,13,4) 70.2812 -DE/DX = 0.0 ! ! D31 D(5,12,13,14) -168.7265 -DE/DX = 0.0 ! ! D32 D(5,12,13,26) -47.3098 -DE/DX = 0.0 ! ! D33 D(44,12,13,4) -169.1676 -DE/DX = 0.0 ! ! D34 D(44,12,13,14) -48.1753 -DE/DX = 0.0 ! ! D35 D(44,12,13,26) 73.2413 -DE/DX = 0.0 ! ! D36 D(45,12,13,4) -49.9517 -DE/DX = 0.0 ! ! D37 D(45,12,13,14) 71.0406 -DE/DX = 0.0 ! ! D38 D(45,12,13,26) -167.5428 -DE/DX = 0.0 ! ! D39 D(4,13,14,15) -57.0427 -DE/DX = 0.0 ! ! D40 D(4,13,14,16) 65.5377 -DE/DX = 0.0 ! ! D41 D(4,13,14,35) -176.5503 -DE/DX = 0.0 ! ! D42 D(12,13,14,15) -177.6801 -DE/DX = 0.0 ! ! D43 D(12,13,14,16) -55.0998 -DE/DX = 0.0 ! ! D44 D(12,13,14,35) 62.8123 -DE/DX = 0.0 ! ! D45 D(26,13,14,15) 60.8572 -DE/DX = 0.0 ! ! D46 D(26,13,14,16) -176.5624 -DE/DX = 0.0 ! ! D47 D(26,13,14,35) -58.6504 -DE/DX = 0.0 ! ! D48 D(4,13,26,27) 1.2488 -DE/DX = 0.0 ! ! D49 D(4,13,26,31) -177.3641 -DE/DX = 0.0 ! ! D50 D(12,13,26,27) 120.634 -DE/DX = 0.0 ! ! D51 D(12,13,26,31) -57.9788 -DE/DX = 0.0 ! ! D52 D(14,13,26,27) -118.792 -DE/DX = 0.0 ! ! D53 D(14,13,26,31) 62.5952 -DE/DX = 0.0 ! ! D54 D(13,14,15,46) 58.5467 -DE/DX = 0.0 ! ! D55 D(13,14,15,47) 178.6627 -DE/DX = 0.0 ! ! D56 D(13,14,15,48) -61.3548 -DE/DX = 0.0 ! ! D57 D(16,14,15,46) -64.0811 -DE/DX = 0.0 ! ! D58 D(16,14,15,47) 56.0349 -DE/DX = 0.0 ! ! D59 D(16,14,15,48) 176.0173 -DE/DX = 0.0 ! ! D60 D(35,14,15,46) 177.194 -DE/DX = 0.0 ! ! D61 D(35,14,15,47) -62.69 -DE/DX = 0.0 ! ! D62 D(35,14,15,48) 57.2924 -DE/DX = 0.0 ! ! D63 D(13,14,16,1) 130.635 -DE/DX = 0.0 ! ! D64 D(13,14,16,8) -49.666 -DE/DX = 0.0 ! ! D65 D(15,14,16,1) -106.2124 -DE/DX = 0.0 ! ! D66 D(15,14,16,8) 73.4866 -DE/DX = 0.0 ! ! D67 D(35,14,16,1) 13.0579 -DE/DX = 0.0 ! ! D68 D(35,14,16,8) -167.2431 -DE/DX = 0.0 ! ! D69 D(1,17,18,8) -0.4918 -DE/DX = 0.0 ! ! D70 D(1,17,18,20) 179.9467 -DE/DX = 0.0 ! ! D71 D(36,17,18,8) 178.535 -DE/DX = 0.0 ! ! D72 D(36,17,18,20) -1.0265 -DE/DX = 0.0 ! ! D73 D(8,18,20,21) 172.2228 -DE/DX = 0.0 ! ! D74 D(8,18,20,25) -7.7842 -DE/DX = 0.0 ! ! D75 D(17,18,20,21) -8.238 -DE/DX = 0.0 ! ! D76 D(17,18,20,25) 171.7551 -DE/DX = 0.0 ! ! D77 D(18,20,21,22) 179.7574 -DE/DX = 0.0 ! ! D78 D(18,20,21,37) -0.8906 -DE/DX = 0.0 ! ! D79 D(25,20,21,22) -0.2357 -DE/DX = 0.0 ! ! D80 D(25,20,21,37) 179.1162 -DE/DX = 0.0 ! ! D81 D(18,20,25,24) -179.8362 -DE/DX = 0.0 ! ! D82 D(18,20,25,40) -0.1852 -DE/DX = 0.0 ! ! D83 D(21,20,25,24) 0.157 -DE/DX = 0.0 ! ! D84 D(21,20,25,40) 179.808 -DE/DX = 0.0 ! ! D85 D(20,21,22,23) 0.1573 -DE/DX = 0.0 ! ! D86 D(20,21,22,38) 179.8532 -DE/DX = 0.0 ! ! D87 D(37,21,22,23) -179.2028 -DE/DX = 0.0 ! ! D88 D(37,21,22,38) 0.4932 -DE/DX = 0.0 ! ! D89 D(21,22,23,19) 179.8974 -DE/DX = 0.0 ! ! D90 D(21,22,23,24) 0.0029 -DE/DX = 0.0 ! ! D91 D(38,22,23,19) 0.1998 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) -179.6947 -DE/DX = 0.0 ! ! D93 D(19,23,24,25) -179.9746 -DE/DX = 0.0 ! ! D94 D(19,23,24,39) 0.136 -DE/DX = 0.0 ! ! D95 D(22,23,24,25) -0.0802 -DE/DX = 0.0 ! ! D96 D(22,23,24,39) -179.9696 -DE/DX = 0.0 ! ! D97 D(23,24,25,20) -0.0014 -DE/DX = 0.0 ! ! D98 D(23,24,25,40) -179.6502 -DE/DX = 0.0 ! ! D99 D(39,24,25,20) 179.8873 -DE/DX = 0.0 ! ! D100 D(39,24,25,40) 0.2385 -DE/DX = 0.0 ! ! D101 D(13,26,27,28) -179.0226 -DE/DX = 0.0 ! ! D102 D(13,26,27,41) 0.8318 -DE/DX = 0.0 ! ! D103 D(31,26,27,28) -0.3378 -DE/DX = 0.0 ! ! D104 D(31,26,27,41) 179.5166 -DE/DX = 0.0 ! ! D105 D(13,26,31,2) 0.4876 -DE/DX = 0.0 ! ! D106 D(13,26,31,30) 178.9951 -DE/DX = 0.0 ! ! D107 D(27,26,31,2) -178.1734 -DE/DX = 0.0 ! ! D108 D(27,26,31,30) 0.334 -DE/DX = 0.0 ! ! D109 D(26,27,28,3) -179.9736 -DE/DX = 0.0 ! ! D110 D(26,27,28,29) 0.0706 -DE/DX = 0.0 ! ! D111 D(41,27,28,3) 0.1729 -DE/DX = 0.0 ! ! D112 D(41,27,28,29) -179.7829 -DE/DX = 0.0 ! ! D113 D(3,28,29,30) -179.7345 -DE/DX = 0.0 ! ! D114 D(3,28,29,42) 0.0057 -DE/DX = 0.0 ! ! D115 D(27,28,29,30) 0.2211 -DE/DX = 0.0 ! ! D116 D(27,28,29,42) 179.9614 -DE/DX = 0.0 ! ! D117 D(28,29,30,31) -0.2289 -DE/DX = 0.0 ! ! D118 D(28,29,30,43) 179.4742 -DE/DX = 0.0 ! ! D119 D(42,29,30,31) -179.9662 -DE/DX = 0.0 ! ! D120 D(42,29,30,43) -0.263 -DE/DX = 0.0 ! ! D121 D(29,30,31,2) 178.4761 -DE/DX = 0.0 ! ! D122 D(29,30,31,26) -0.0492 -DE/DX = 0.0 ! ! D123 D(43,30,31,2) -1.2334 -DE/DX = 0.0 ! ! D124 D(43,30,31,26) -179.7588 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.435361D+01 0.110658D+02 0.369114D+02 x -0.425342D+01 -0.108111D+02 -0.360620D+02 y 0.338039D+00 0.859210D+00 0.286602D+01 z -0.864936D+00 -0.219845D+01 -0.733323D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.379605D+03 0.562517D+02 0.625885D+02 aniso 0.297933D+03 0.441492D+02 0.491226D+02 xx 0.416940D+03 0.617841D+02 0.687440D+02 yx -0.904341D+02 -0.134009D+02 -0.149106D+02 yy 0.283109D+03 0.419525D+02 0.466784D+02 zx 0.377683D+02 0.559668D+01 0.622714D+01 zy -0.113493D+03 -0.168179D+02 -0.187124D+02 zz 0.438767D+03 0.650186D+02 0.723429D+02 ---------------------------------------------------------------------- Dipole orientation: 16 -12.57716760 -15.91005411 4.00002006 9 -4.91184785 -20.81005056 3.79059984 9 2.14114643 -17.82442340 -3.03251404 8 -6.80410527 -16.44352261 -2.64433393 7 -7.37248516 -22.08478515 -2.21153331 7 -7.55056141 -21.85493982 -4.76279110 7 -5.16984594 -25.27782826 -3.70098968 7 -11.35942983 -14.64034373 -0.52014872 7 -20.49206283 -9.64890413 -10.50514632 6 -6.20331971 -23.81921018 -5.54560913 6 -5.94124212 -24.11241050 -1.62734334 6 -8.38501861 -20.18651947 -0.52662200 6 -6.69134774 -17.79938642 -0.35245407 6 -7.63208847 -16.11561787 1.88628422 6 -6.09420008 -13.67923750 2.07785235 6 -10.38527865 -15.51428272 1.57516077 6 -14.90225178 -14.82701956 2.02732423 6 -13.92691027 -14.24662678 -0.31086167 6 -19.37574430 -10.43357040 -8.76712448 6 -15.34387964 -13.27353636 -2.47767074 6 -17.99384708 -13.13669870 -2.43889575 6 -19.32286941 -12.20642178 -4.48897966 6 -18.01725135 -11.38871576 -6.65045509 6 -15.36958427 -11.52178137 -6.71462140 6 -14.06021199 -12.45384135 -4.64937194 6 -3.94603484 -18.54319434 0.04062284 6 -2.09524017 -17.82183013 -1.69457862 6 0.39472497 -18.55004039 -1.32562255 6 1.15312068 -19.99336415 0.72557567 6 -0.67461695 -20.73477487 2.46293051 6 -3.16023943 -20.00409782 2.08988787 1 -5.97648855 -24.21733518 -7.53731822 1 -5.55499259 -24.65962697 0.30415637 1 -8.48868558 -15.70489182 -2.72350512 1 -7.40015507 -17.20236797 3.63064323 1 -16.82465259 -14.65335951 2.69292525 1 -19.03495128 -13.78316299 -0.79411029 1 -21.36991666 -12.11368869 -4.43968114 1 -14.35834836 -10.89012204 -8.38222965 1 -12.01336552 -12.54614253 -4.69609198 1 -2.61436280 -16.69965586 -3.32438061 1 3.11809872 -20.52595031 0.94767384 1 -0.19789255 -21.87753102 4.09470343 1 -8.61014642 -21.06127951 1.32847855 1 -10.25210166 -19.64226092 -1.21966494 1 -6.22401079 -12.60878260 0.31716443 1 -6.79218393 -12.49475453 3.61736112 1 -4.10422440 -14.09972255 2.43792979 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.435361D+01 0.110658D+02 0.369114D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.435361D+01 0.110658D+02 0.369114D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.379605D+03 0.562517D+02 0.625885D+02 aniso 0.297933D+03 0.441492D+02 0.491226D+02 xx 0.433908D+03 0.642985D+02 0.715418D+02 yx -0.792538D+02 -0.117442D+02 -0.130672D+02 yy 0.256030D+03 0.379398D+02 0.422137D+02 zx 0.522980D+02 0.774976D+01 0.862277D+01 zy -0.951984D+02 -0.141069D+02 -0.156961D+02 zz 0.448878D+03 0.665168D+02 0.740099D+02 ---------------------------------------------------------------------- 1\1\GINC-JACOL-X399-AORUS-GAMING-7\Freq\RM06L\6-31G(d,p)\C22H17F2N5O1S 1\JACOL\11-Jan-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM06L/6-31G(d,p) Freq\\gaussian input\\0,1\S,-2.89092608,8.1200453245 ,6.7355648019\F,-1.7922853349,10.9480721259,2.9959551375\F,2.395536103 4,9.3319425166,-0.0557788027\O,1.1843604744,8.3212554893,4.4713542666\ N,1.0882577365,11.2902168886,4.9514947834\N,2.3803614638,11.0584090841 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